data_4746
#######################
# Entry information #
#######################
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 4746
_Entry.Title
;
Average solution structure of d(TTGGCCAA)2 bound to Chromomycin-A3 and cobalt
;
_Entry.Type macromolecule
_Entry.Version_type original
_Entry.Submission_date 2000-05-23
_Entry.Accession_date 2000-05-23
_Entry.Last_release_date .
_Entry.Original_release_date .
_Entry.Origination author
_Entry.NMR_STAR_version 3.1.1.61
_Entry.Original_NMR_STAR_version 2.1
_Entry.Experimental_method NMR
_Entry.Experimental_method_subtype .
_Entry.Details .
_Entry.BMRB_internal_directory_name .
loop_
_Entry_author.Ordinal
_Entry_author.Given_name
_Entry_author.Family_name
_Entry_author.First_initial
_Entry_author.Middle_initials
_Entry_author.Family_title
_Entry_author.Entry_ID
1 M. Gochin . . . 4746
stop_
loop_
_Data_set.Type
_Data_set.Count
_Data_set.Entry_ID
assigned_chemical_shifts 2 4746
stop_
loop_
_Datum.Type
_Datum.Count
_Datum.Entry_ID
'1H chemical shifts' 127 4746
'13C chemical shifts' 80 4746
'31P chemical shifts' 7 4746
stop_
loop_
_Release.Release_number
_Release.Format_type
_Release.Format_version
_Release.Date
_Release.Submission_date
_Release.Type
_Release.Author
_Release.Detail
_Release.Entry_ID
2 . . 2010-07-19 2000-06-12 update BMRB 'update DNA residue label to two-letter code' 4746
1 . . 2000-06-29 2000-06-12 original author 'original release' 4746
stop_
loop_
_Related_entries.Database_name
_Related_entries.Database_accession_code
_Related_entries.Relationship
_Related_entries.Entry_ID
BMRB 4753 'zinc complex' 4746
stop_
save_
###############
# Citations #
###############
save_entry_citation
_Citation.Sf_category citations
_Citation.Sf_framecode entry_citation
_Citation.Entry_ID 4746
_Citation.ID 1
_Citation.Class 'entry citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code 20264310
_Citation.DOI .
_Citation.PubMed_ID 10801486
_Citation.Full_citation .
_Citation.Title
;
A high-resolution structure of a DNA-chromomycin-Co(II) complex determined from
pseudocontact shifts in nuclear magnetic resonance
;
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'Structure Fold. Des.'
_Citation.Journal_name_full .
_Citation.Journal_volume 8
_Citation.Journal_issue 4
_Citation.Journal_ASTM .
_Citation.Journal_ISSN .
_Citation.Journal_CSD .
_Citation.Book_title .
_Citation.Book_chapter_title .
_Citation.Book_volume .
_Citation.Book_series .
_Citation.Book_publisher .
_Citation.Book_publisher_city .
_Citation.Book_ISBN .
_Citation.Conference_title .
_Citation.Conference_site .
_Citation.Conference_state_province .
_Citation.Conference_country .
_Citation.Conference_start_date .
_Citation.Conference_end_date .
_Citation.Conference_abstract_number .
_Citation.Thesis_institution .
_Citation.Thesis_institution_city .
_Citation.Thesis_institution_country .
_Citation.WWW_URL .
_Citation.Page_first 441
_Citation.Page_last 452
_Citation.Year 2000
_Citation.Details .
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 M. Gochin . . . 4746 1
stop_
loop_
_Citation_keyword.Keyword
_Citation_keyword.Entry_ID
_Citation_keyword.Citation_ID
'drug bound in the minor groove of DNA' 4746 1
stop_
save_
save_ref_1
_Citation.Sf_category citations
_Citation.Sf_framecode ref_1
_Citation.Entry_ID 4746
_Citation.ID 2
_Citation.Class 'reference citation'
_Citation.CAS_abstract_code .
_Citation.MEDLINE_UI_code .
_Citation.DOI .
_Citation.PubMed_ID 17917690
_Citation.Full_citation 'Tu, K. and Gochin, M., J. AM. CHEM. SOC. 1999, v121, 9276-85'
_Citation.Title 'Structure determination by restrained molecular dynamics using NMR pseudocontact shifts as experimentally determined constraints.'
_Citation.Status published
_Citation.Type journal
_Citation.Journal_abbrev 'J. Am. Chem. Soc.'
_Citation.Journal_name_full 'Journal of the American Chemical Society'
_Citation.Journal_volume 121
_Citation.Journal_issue 40
_Citation.Journal_ASTM .
_Citation.Journal_ISSN 0002-7863
_Citation.Journal_CSD .
_Citation.Book_title .
_Citation.Book_chapter_title .
_Citation.Book_volume .
_Citation.Book_series .
_Citation.Book_publisher .
_Citation.Book_publisher_city .
_Citation.Book_ISBN .
_Citation.Conference_title .
_Citation.Conference_site .
_Citation.Conference_state_province .
_Citation.Conference_country .
_Citation.Conference_start_date .
_Citation.Conference_end_date .
_Citation.Conference_abstract_number .
_Citation.Thesis_institution .
_Citation.Thesis_institution_city .
_Citation.Thesis_institution_country .
_Citation.WWW_URL .
_Citation.Page_first 9276
_Citation.Page_last 9285
_Citation.Year 1999
_Citation.Details
;
The structure of a DNA octamer d(TTGGCCAA)(2) complexed to chromomycin-A(3) and
a single divalent cobalt ion has been solved by using the pseudocontact shifts
due to the unpaired electrons on the cobalt. A protocol was developed and
critically evaluated for using the pseudocontact shifts in structure
determination. The pseudocontact shifts were input as experimental restraints
in molecular dynamics simulations with or without NOE constraints. Both the
magnitude and orientation of the susceptibility anisotropy tensor required for
the shift calculations were determined during the simulations by iterative
refinement. The pseudocontact shifts could be used to define the structure to a
very high precision and accuracy compared with a corresponding NOE-determined
structure. Convergence was obtained from different starting structures and
tensors. A structure determination using both NOE's and pseudocontact shifts
revealed a general agreement between the two data sets. However, some evidence
for a discrepancy between NOE's and pseudocontact shifts was observed in the
backbone and terminal base pairs of the DNA. Violations in shift or NOE
restraints remaining in the final structures were examined and may be a
reflection of motional averaging of the constraints and evidence for
flexibility. This work demonstrates that pseudocontact shifts are a powerful
tool for NMR structure determination.
;
loop_
_Citation_author.Ordinal
_Citation_author.Given_name
_Citation_author.Family_name
_Citation_author.First_initial
_Citation_author.Middle_initials
_Citation_author.Family_title
_Citation_author.Entry_ID
_Citation_author.Citation_ID
1 K. Tu K. . . 4746 2
2 M. Gochin M. . . 4746 2
stop_
save_
#############################################
# Molecular system (assembly) description #
#############################################
save_DNA-drug
_Assembly.Sf_category assembly
_Assembly.Sf_framecode DNA-drug
_Assembly.Entry_ID 4746
_Assembly.ID 1
_Assembly.Name 'D(TTGGCCAA)2 BOUND TO CHROMOMYCIN-A3 AND COBALT'
_Assembly.BMRB_code .
_Assembly.Number_of_components .
_Assembly.Organic_ligands .
_Assembly.Metal_ions .
_Assembly.Non_standard_bonds .
_Assembly.Ambiguous_conformational_states .
_Assembly.Ambiguous_chem_comp_sites .
_Assembly.Molecules_in_chemical_exchange .
_Assembly.Paramagnetic yes
_Assembly.Thiol_state 'not present'
_Assembly.Molecular_mass .
_Assembly.Enzyme_commission_number .
_Assembly.Details .
_Assembly.DB_query_date .
_Assembly.DB_query_revised_last_date .
loop_
_Assembly_type.Type
_Assembly_type.Entry_ID
_Assembly_type.Assembly_ID
monomer 4746 1
stop_
loop_
_Entity_assembly.ID
_Entity_assembly.Entity_assembly_name
_Entity_assembly.Entity_ID
_Entity_assembly.Entity_label
_Entity_assembly.Asym_ID
_Entity_assembly.PDB_chain_ID
_Entity_assembly.Experimental_data_reported
_Entity_assembly.Physical_state
_Entity_assembly.Conformational_isomer
_Entity_assembly.Chemical_exchange_state
_Entity_assembly.Magnetic_equivalence_group_code
_Entity_assembly.Role
_Entity_assembly.Details
_Entity_assembly.Entry_ID
_Entity_assembly.Assembly_ID
1 'd(TTGGCCAA) DNA octamer 1' 1 $DNA_octamer . . . native . . 1 . . 4746 1
2 'd(TTGGCCAA) DNA octamer 2' 1 $DNA_octamer . . . native . . 1 . . 4746 1
3 'chromomycin-A3 1' 2 $chromomycin . . . native . . 2 . . 4746 1
4 'chromomycin-A3 2' 2 $chromomycin . . . native . . 2 . . 4746 1
5 'cobalt(II) 1' 3 $CO . . . native . . 3 . . 4746 1
6 'cobalt(II) 2' 3 $CO . . . native . . 3 . . 4746 1
stop_
loop_
_Assembly_db_link.Author_supplied
_Assembly_db_link.Database_code
_Assembly_db_link.Accession_code
_Assembly_db_link.Entry_mol_code
_Assembly_db_link.Entry_mol_name
_Assembly_db_link.Entry_experimental_method
_Assembly_db_link.Entry_structure_resolution
_Assembly_db_link.Entry_relation_type
_Assembly_db_link.Entry_details
_Assembly_db_link.Entry_ID
_Assembly_db_link.Assembly_ID
. PDB 1EKI . . . . . . 4746 1
. PDB 1EKH . . . . . . 4746 1
stop_
loop_
_Assembly_common_name.Name
_Assembly_common_name.Type
_Assembly_common_name.Entry_ID
_Assembly_common_name.Assembly_ID
'D(TTGGCCAA)2 BOUND TO CHROMOMYCIN-A3 AND COBALT' system 4746 1
DNA-drug abbreviation 4746 1
stop_
save_
####################################
# Biological polymers and ligands #
####################################
save_DNA_octamer
_Entity.Sf_category entity
_Entity.Sf_framecode DNA_octamer
_Entity.Entry_ID 4746
_Entity.ID 1
_Entity.BMRB_code .
_Entity.Name 'DNA octamer'
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polydeoxyribonucleotide
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID .
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code TTGGCCAA
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states .
_Entity.Ambiguous_chem_comp_sites .
_Entity.Nstd_monomer .
_Entity.Nstd_chirality .
_Entity.Nstd_linkage .
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 8
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state 'not present'
_Entity.Src_method .
_Entity.Parent_entity_ID 1
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight .
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
'DNA octamer' common 4746 1
DNA abbreviation 4746 1
stop_
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 11 DT . 4746 1
2 12 DT . 4746 1
3 13 DG . 4746 1
4 14 DG . 4746 1
5 15 DC . 4746 1
6 16 DC . 4746 1
7 17 DA . 4746 1
8 18 DA . 4746 1
stop_
loop_
_Entity_poly_seq.Hetero
_Entity_poly_seq.Mon_ID
_Entity_poly_seq.Num
_Entity_poly_seq.Comp_index_ID
_Entity_poly_seq.Entry_ID
_Entity_poly_seq.Entity_ID
. DT 1 1 4746 1
. DT 2 2 4746 1
. DG 3 3 4746 1
. DG 4 4 4746 1
. DC 5 5 4746 1
. DC 6 6 4746 1
. DA 7 7 4746 1
. DA 8 8 4746 1
stop_
save_
save_chromomycin
_Entity.Sf_category entity
_Entity.Sf_framecode chromomycin
_Entity.Entry_ID 4746
_Entity.ID 2
_Entity.BMRB_code .
_Entity.Name chromomycin
_Entity.Type polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type polysaccharide(D)
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID .
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code XXXXXX
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states .
_Entity.Ambiguous_chem_comp_sites .
_Entity.Nstd_monomer .
_Entity.Nstd_chirality .
_Entity.Nstd_linkage .
_Entity.Nonpolymer_comp_ID .
_Entity.Nonpolymer_comp_label .
_Entity.Number_of_monomers 6
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state 'not present'
_Entity.Src_method .
_Entity.Parent_entity_ID 2
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight .
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
loop_
_Entity_common_name.Name
_Entity_common_name.Type
_Entity_common_name.Entry_ID
_Entity_common_name.Entity_ID
chromomycin common 4746 2
chromomycin abbreviation 4746 2
stop_
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 21 1GL . 4746 2
2 22 2GL . 4746 2
3 23 DXB . 4746 2
4 24 1AR . 4746 2
5 25 DDA . 4746 2
6 26 DDA . 4746 2
stop_
loop_
_Entity_poly_seq.Hetero
_Entity_poly_seq.Mon_ID
_Entity_poly_seq.Num
_Entity_poly_seq.Comp_index_ID
_Entity_poly_seq.Entry_ID
_Entity_poly_seq.Entity_ID
. 1GL 1 1 4746 2
. 2GL 2 2 4746 2
. DXB 3 3 4746 2
. 1AR 4 4 4746 2
. DDA 5 5 4746 2
. DDA 6 6 4746 2
stop_
save_
save_CO
_Entity.Sf_category entity
_Entity.Sf_framecode CO
_Entity.Entry_ID 4746
_Entity.ID 3
_Entity.BMRB_code .
_Entity.Name CO
_Entity.Type non-polymer
_Entity.Polymer_common_type .
_Entity.Polymer_type .
_Entity.Polymer_type_details .
_Entity.Polymer_strand_ID .
_Entity.Polymer_seq_one_letter_code_can .
_Entity.Polymer_seq_one_letter_code .
_Entity.Target_identifier .
_Entity.Polymer_author_defined_seq .
_Entity.Polymer_author_seq_details .
_Entity.Ambiguous_conformational_states no
_Entity.Ambiguous_chem_comp_sites no
_Entity.Nstd_monomer .
_Entity.Nstd_chirality no
_Entity.Nstd_linkage no
_Entity.Nonpolymer_comp_ID CO
_Entity.Nonpolymer_comp_label $chem_comp_CO
_Entity.Number_of_monomers .
_Entity.Number_of_nonpolymer_components .
_Entity.Paramagnetic .
_Entity.Thiol_state .
_Entity.Src_method .
_Entity.Parent_entity_ID 3
_Entity.Fragment .
_Entity.Mutation .
_Entity.EC_number .
_Entity.Calc_isoelectric_point .
_Entity.Formula_weight .
_Entity.Formula_weight_exptl .
_Entity.Formula_weight_exptl_meth .
_Entity.Details .
_Entity.DB_query_date .
_Entity.DB_query_revised_last_date .
loop_
_Entity_comp_index.ID
_Entity_comp_index.Auth_seq_ID
_Entity_comp_index.Comp_ID
_Entity_comp_index.Comp_label
_Entity_comp_index.Entry_ID
_Entity_comp_index.Entity_ID
1 . CO . 4746 3
stop_
save_
####################
# Natural source #
####################
save_natural_source
_Entity_natural_src_list.Sf_category natural_source
_Entity_natural_src_list.Sf_framecode natural_source
_Entity_natural_src_list.Entry_ID 4746
_Entity_natural_src_list.ID 1
loop_
_Entity_natural_src.ID
_Entity_natural_src.Entity_ID
_Entity_natural_src.Entity_label
_Entity_natural_src.Entity_chimera_segment_ID
_Entity_natural_src.NCBI_taxonomy_ID
_Entity_natural_src.Type
_Entity_natural_src.Common
_Entity_natural_src.Organism_name_scientific
_Entity_natural_src.Organism_name_common
_Entity_natural_src.Organism_acronym
_Entity_natural_src.ICTVdb_decimal_code
_Entity_natural_src.Superkingdom
_Entity_natural_src.Kingdom
_Entity_natural_src.Genus
_Entity_natural_src.Species
_Entity_natural_src.Strain
_Entity_natural_src.Variant
_Entity_natural_src.Subvariant
_Entity_natural_src.Organ
_Entity_natural_src.Tissue
_Entity_natural_src.Tissue_fraction
_Entity_natural_src.Cell_line
_Entity_natural_src.Cell_type
_Entity_natural_src.ATCC_number
_Entity_natural_src.Organelle
_Entity_natural_src.Cellular_location
_Entity_natural_src.Fragment
_Entity_natural_src.Fraction
_Entity_natural_src.Secretion
_Entity_natural_src.Plasmid
_Entity_natural_src.Plasmid_details
_Entity_natural_src.Gene_mnemonic
_Entity_natural_src.Dev_stage
_Entity_natural_src.Details
_Entity_natural_src.Citation_ID
_Entity_natural_src.Citation_label
_Entity_natural_src.Entry_ID
_Entity_natural_src.Entity_natural_src_list_ID
1 1 $DNA_octamer . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4746 1
2 2 $chromomycin . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4746 1
3 3 $CO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4746 1
stop_
save_
#########################
# Experimental source #
#########################
save_experimental_source
_Entity_experimental_src_list.Sf_category experimental_source
_Entity_experimental_src_list.Sf_framecode experimental_source
_Entity_experimental_src_list.Entry_ID 4746
_Entity_experimental_src_list.ID 1
loop_
_Entity_experimental_src.ID
_Entity_experimental_src.Entity_ID
_Entity_experimental_src.Entity_label
_Entity_experimental_src.Entity_chimera_segment_ID
_Entity_experimental_src.Production_method
_Entity_experimental_src.Host_org_scientific_name
_Entity_experimental_src.Host_org_name_common
_Entity_experimental_src.Host_org_details
_Entity_experimental_src.Host_org_NCBI_taxonomy_ID
_Entity_experimental_src.Host_org_genus
_Entity_experimental_src.Host_org_species
_Entity_experimental_src.Host_org_strain
_Entity_experimental_src.Host_org_variant
_Entity_experimental_src.Host_org_subvariant
_Entity_experimental_src.Host_org_organ
_Entity_experimental_src.Host_org_tissue
_Entity_experimental_src.Host_org_tissue_fraction
_Entity_experimental_src.Host_org_cell_line
_Entity_experimental_src.Host_org_cell_type
_Entity_experimental_src.Host_org_cellular_location
_Entity_experimental_src.Host_org_organelle
_Entity_experimental_src.Host_org_gene
_Entity_experimental_src.Host_org_culture_collection
_Entity_experimental_src.Host_org_ATCC_number
_Entity_experimental_src.Vector_type
_Entity_experimental_src.PDBview_host_org_vector_name
_Entity_experimental_src.PDBview_plasmid_name
_Entity_experimental_src.Vector_name
_Entity_experimental_src.Vector_details
_Entity_experimental_src.Vendor_name
_Entity_experimental_src.Host_org_dev_stage
_Entity_experimental_src.Details
_Entity_experimental_src.Citation_ID
_Entity_experimental_src.Citation_label
_Entity_experimental_src.Entry_ID
_Entity_experimental_src.Entity_experimental_src_list_ID
1 1 $DNA_octamer . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . 'Oligo's etc.' . . . . 4746 1
2 2 $chromomycin . vendor . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4746 1
3 3 $CO . vendor . . . . . . . . . . . . . . . . . . . . . . . . Sigma . . . . 4746 1
stop_
save_
#################################
# Polymer residues and ligands #
#################################
save_chem_comp_1AR
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_1AR
_Chem_comp.Entry_ID 4746
_Chem_comp.ID 1AR
_Chem_comp.Provenance .
_Chem_comp.Name 4-O-ACETYL-2,6-DIDEOXY-3-C-METHYL-ALPHA-L-ARABINO-HEXOPYRANOSE
_Chem_comp.Type L-saccharide
_Chem_comp.BMRB_code .
_Chem_comp.PDB_code 1AR
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 1999-07-08
_Chem_comp.Modified_date 2011-06-04
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code 1AR
_Chem_comp.Number_atoms_all .
_Chem_comp.Number_atoms_nh .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code .
_Chem_comp.Mon_nstd_flag .
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C9 H16 O5'
_Chem_comp.Formula_weight 204.220
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag no
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code .
_Chem_comp.Processing_site RCSB
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Tue Jul 19 11:38:50 2011
;
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
O=C(OC1C(OC(O)CC1(O)C)C)C SMILES ACDLabs 10.04 4746 1AR
C[C@@H]1O[C@H](O)C[C@](C)(O)[C@H]1OC(C)=O SMILES_CANONICAL CACTVS 3.341 4746 1AR
C[CH]1O[CH](O)C[C](C)(O)[CH]1OC(C)=O SMILES CACTVS 3.341 4746 1AR
C[C@H]1[C@@H]([C@@](C[C@H](O1)O)(C)O)OC(=O)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4746 1AR
CC1C(C(CC(O1)O)(C)O)OC(=O)C SMILES 'OpenEye OEToolkits' 1.5.0 4746 1AR
InChI=1S/C9H16O5/c1-5-8(14-6(2)10)9(3,12)4-7(11)13-5/h5,7-8,11-12H,4H2,1-3H3/t5-,7-,8-,9-/m0/s1 InChI InChI 1.03 4746 1AR
YJOQPCPEUGDGFS-ZITKLIBNSA-N InChIKey InChI 1.03 4746 1AR
stop_
loop_
_Chem_comp_identifier.Identifier
_Chem_comp_identifier.Type
_Chem_comp_identifier.Program
_Chem_comp_identifier.Program_version
_Chem_comp_identifier.Entry_ID
_Chem_comp_identifier.Comp_ID
4-O-acetyl-2,6-dideoxy-3-C-methyl-beta-L-arabino-hexopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 4746 1AR
'[(2S,3S,4S,6S)-4,6-dihydroxy-2,4-dimethyl-oxan-3-yl] ethanoate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4746 1AR
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.BMRB_code
_Chem_comp_atom.PDB_atom_ID
_Chem_comp_atom.Alt_atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Isotope_number
_Chem_comp_atom.Chirality
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Partial_charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Align
_Chem_comp_atom.Aromatic_flag
_Chem_comp_atom.Leaving_atom_flag
_Chem_comp_atom.Substruct_code
_Chem_comp_atom.Ionizable
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_x_esd
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_y_esd
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Model_Cartn_z_esd
_Chem_comp_atom.Model_Cartn_x_ideal
_Chem_comp_atom.Model_Cartn_y_ideal
_Chem_comp_atom.Model_Cartn_z_ideal
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Details
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
O1 . O1 . . O . . N 0 . . . . no yes . . . . -8.620 . -0.081 . -3.122 . 0.777 0.231 -3.774 1 . 4746 1AR
C1 . C1 . . C . . S 0 . . . . no no . . . . -8.894 . -1.304 . -2.391 . 0.401 -0.190 -2.462 2 . 4746 1AR
C2 . C2 . . C . . N 0 . . . . no no . . . . -10.121 . -1.927 . -3.027 . -0.881 0.533 -2.045 3 . 4746 1AR
C3 . C3 . . C . . S 0 . . . . no no . . . . -11.336 . -1.021 . -3.163 . -1.295 0.051 -0.650 4 . 4746 1AR
O3 . O3 . . O . . N 0 . . . . no no . . . . -12.285 . -1.706 . -3.954 . -2.404 0.823 -0.185 5 . 4746 1AR
CC3 . CC3 . . C . . N 0 . . . . no no . . . . -12.022 . -0.770 . -1.833 . -1.688 -1.426 -0.713 6 . 4746 1AR
C4 . C4 . . C . . S 0 . . . . no no . . . . -10.895 . 0.285 . -3.841 . -0.107 0.228 0.301 7 . 4746 1AR
O4 . O4 . . O . . N 0 . . . . no no . . . . -11.962 . 1.308 . -3.921 . -0.425 -0.359 1.590 8 . 4746 1AR
CME . CME . . C . . N 0 . . . . no no . . . . -12.807 . 3.139 . -5.083 . -0.214 -0.464 4.048 9 . 4746 1AR
CO4 . CO4 . . C . . N 0 . . . . no no . . . . -12.343 . 1.707 . -5.162 . 0.116 0.145 2.710 10 . 4746 1AR
OC4 . OC4 . . O . . N 0 . . . . no no . . . . -12.040 . 1.171 . -6.211 . 0.868 1.088 2.645 11 . 4746 1AR
C5 . C5 . . C . . S 0 . . . . no no . . . . -9.704 . 0.879 . -3.091 . 1.116 -0.473 -0.292 12 . 4746 1AR
O5 . O5 . . O . . N 0 . . . . no no . . . . -9.204 . -1.207 . -0.985 . 1.450 0.118 -1.546 13 . 4746 1AR
C6 . C6 . . C . . N 0 . . . . no no . . . . -9.205 . 2.088 . -3.853 . 2.299 -0.333 0.667 14 . 4746 1AR
HO1 . HO1 . . H . . N 0 . . . . no no . . . . -7.851 . 0.309 . -2.723 . 1.584 -0.249 -4.002 15 . 4746 1AR
H1 . H1 . . H . . N 0 . . . . no no . . . . -7.957 . -1.903 . -2.462 . 0.225 -1.265 -2.463 16 . 4746 1AR
H21 . H21 . . H . . N 0 . . . . no no . . . . -9.810 . -2.232 . -4.046 . -0.701 1.608 -2.020 17 . 4746 1AR
H22 . H22 . . H . . N 0 . . . . no no . . . . -10.385 . -2.838 . -2.455 . -1.674 0.310 -2.758 18 . 4746 1AR
HO3 . HO3 . . H . . N 0 . . . . no no . . . . -12.331 . -2.594 . -3.577 . -3.122 0.691 -0.820 19 . 4746 1AR
HM31 . HM31 . . H . . N 0 . . . . no no . . . . -12.235 . -1.734 . -1.327 . -2.524 -1.550 -1.402 20 . 4746 1AR
HM32 . HM32 . . H . . N 0 . . . . no no . . . . -11.405 . -0.154 . -1.150 . -0.839 -2.013 -1.062 21 . 4746 1AR
HM33 . HM33 . . H . . N 0 . . . . no no . . . . -12.977 . -0.231 . -1.997 . -1.983 -1.766 0.278 22 . 4746 1AR
H4 . H4 . . H . . N 0 . . . . no no . . . . -10.535 . 0.008 . -4.858 . 0.105 1.289 0.427 23 . 4746 1AR
HM41 . HM41 . . H . . N 0 . . . . no no . . . . -13.183 . 3.441 . -6.082 . 0.314 0.075 4.834 24 . 4746 1AR
HM42 . HM42 . . H . . N 0 . . . . no no . . . . -13.607 . 3.264 . -4.327 . -1.288 -0.398 4.222 25 . 4746 1AR
HM43 . HM43 . . H . . N 0 . . . . no no . . . . -11.946 . 3.792 . -4.829 . 0.091 -1.510 4.056 26 . 4746 1AR
H5 . H5 . . H . . N 0 . . . . no no . . . . -9.945 . 1.136 . -2.037 . 0.892 -1.530 -0.439 27 . 4746 1AR
H61 . H61 . . H . . N 0 . . . . no no . . . . -9.922 . 2.931 . -3.779 . 3.170 -0.835 0.246 28 . 4746 1AR
H62 . H62 . . H . . N 0 . . . . no no . . . . -8.234 . 2.424 . -3.433 . 2.524 0.722 0.814 29 . 4746 1AR
H63 . H63 . . H . . N 0 . . . . no no . . . . -9.047 . 1.849 . -4.926 . 2.046 -0.788 1.625 30 . 4746 1AR
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Aromatic_flag
_Chem_comp_bond.Stereo_config
_Chem_comp_bond.Ordinal
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 . SING O1 C1 no N 1 . 4746 1AR
2 . SING O1 HO1 no N 2 . 4746 1AR
3 . SING C1 C2 no N 3 . 4746 1AR
4 . SING C1 O5 no N 4 . 4746 1AR
5 . SING C1 H1 no N 5 . 4746 1AR
6 . SING C2 C3 no N 6 . 4746 1AR
7 . SING C2 H21 no N 7 . 4746 1AR
8 . SING C2 H22 no N 8 . 4746 1AR
9 . SING C3 O3 no N 9 . 4746 1AR
10 . SING C3 CC3 no N 10 . 4746 1AR
11 . SING C3 C4 no N 11 . 4746 1AR
12 . SING O3 HO3 no N 12 . 4746 1AR
13 . SING CC3 HM31 no N 13 . 4746 1AR
14 . SING CC3 HM32 no N 14 . 4746 1AR
15 . SING CC3 HM33 no N 15 . 4746 1AR
16 . SING C4 O4 no N 16 . 4746 1AR
17 . SING C4 C5 no N 17 . 4746 1AR
18 . SING C4 H4 no N 18 . 4746 1AR
19 . SING O4 CO4 no N 19 . 4746 1AR
20 . SING CME CO4 no N 20 . 4746 1AR
21 . SING CME HM41 no N 21 . 4746 1AR
22 . SING CME HM42 no N 22 . 4746 1AR
23 . SING CME HM43 no N 23 . 4746 1AR
24 . DOUB CO4 OC4 no N 24 . 4746 1AR
25 . SING C5 O5 no N 25 . 4746 1AR
26 . SING C5 C6 no N 26 . 4746 1AR
27 . SING C5 H5 no N 27 . 4746 1AR
28 . SING C6 H61 no N 28 . 4746 1AR
29 . SING C6 H62 no N 29 . 4746 1AR
30 . SING C6 H63 no N 30 . 4746 1AR
stop_
save_
save_chem_comp_1GL
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_1GL
_Chem_comp.Entry_ID 4746
_Chem_comp.ID 1GL
_Chem_comp.Provenance .
_Chem_comp.Name 4-O-METHYL-2,6-DIDEOXY-ALPHA-D-GALACTO-HEXOPYRANOSE
_Chem_comp.Type D-saccharide
_Chem_comp.BMRB_code .
_Chem_comp.PDB_code 1GL
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 1999-07-08
_Chem_comp.Modified_date 2011-06-04
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces BRI
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code 1GL
_Chem_comp.Number_atoms_all .
_Chem_comp.Number_atoms_nh .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code .
_Chem_comp.Mon_nstd_flag .
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C7 H14 O4'
_Chem_comp.Formula_weight 162.184
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag no
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code 1EKH
_Chem_comp.Processing_site RCSB
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Tue Jul 19 11:40:17 2011
;
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
O(C1C(OC(O)CC1O)C)C SMILES ACDLabs 10.04 4746 1GL
CO[C@H]1[C@@H](C)O[C@H](O)C[C@H]1O SMILES_CANONICAL CACTVS 3.341 4746 1GL
CO[CH]1[CH](C)O[CH](O)C[CH]1O SMILES CACTVS 3.341 4746 1GL
C[C@@H]1[C@@H]([C@@H](C[C@H](O1)O)O)OC SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4746 1GL
CC1C(C(CC(O1)O)O)OC SMILES 'OpenEye OEToolkits' 1.5.0 4746 1GL
InChI=1S/C7H14O4/c1-4-7(10-2)5(8)3-6(9)11-4/h4-9H,3H2,1-2H3/t4-,5-,6+,7+/m1/s1 InChI InChI 1.03 4746 1GL
CDRBUGSWTNDUSM-JWXFUTCRSA-N InChIKey InChI 1.03 4746 1GL
stop_
loop_
_Chem_comp_identifier.Identifier
_Chem_comp_identifier.Type
_Chem_comp_identifier.Program
_Chem_comp_identifier.Program_version
_Chem_comp_identifier.Entry_ID
_Chem_comp_identifier.Comp_ID
2,6-dideoxy-4-O-methyl-alpha-D-lyxo-hexopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 4746 1GL
(2S,4R,5R,6R)-5-methoxy-6-methyl-oxane-2,4-diol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4746 1GL
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.BMRB_code
_Chem_comp_atom.PDB_atom_ID
_Chem_comp_atom.Alt_atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Isotope_number
_Chem_comp_atom.Chirality
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Partial_charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Align
_Chem_comp_atom.Aromatic_flag
_Chem_comp_atom.Leaving_atom_flag
_Chem_comp_atom.Substruct_code
_Chem_comp_atom.Ionizable
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_x_esd
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_y_esd
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Model_Cartn_z_esd
_Chem_comp_atom.Model_Cartn_x_ideal
_Chem_comp_atom.Model_Cartn_y_ideal
_Chem_comp_atom.Model_Cartn_z_ideal
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Details
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
O1 . O1 . . O . . N 0 . . . . no yes . . . . 11.223 . -3.851 . -2.823 . 0.746 -0.584 -2.456 1 . 4746 1GL
C1 . C1 . . C . . S 0 . . . . no no . . . . 12.027 . -5.019 . -3.145 . 0.568 0.646 -1.751 2 . 4746 1GL
C2 . C2 . . C . . N 0 . . . . no no . . . . 13.336 . -4.479 . -3.690 . 1.490 0.669 -0.530 3 . 4746 1GL
C3 . C3 . . C . . R 0 . . . . no no . . . . 13.123 . -3.710 . -4.969 . 1.157 -0.526 0.372 4 . 4746 1GL
O3 . O3 . . O . . N 0 . . . . no no . . . . 14.365 . -3.157 . -5.408 . 1.907 -0.434 1.585 5 . 4746 1GL
C4 . C4 . . C . . R 0 . . . . no no . . . . 12.413 . -4.597 . -6.004 . -0.342 -0.498 0.685 6 . 4746 1GL
O4 . O4 . . O . . N 0 . . . . no no . . . . 13.306 . -5.711 . -6.396 . -0.643 0.650 1.479 7 . 4746 1GL
CME . CME . . C . . N 0 . . . . no no . . . . 13.803 . -5.456 . -7.722 . -0.511 0.254 2.845 8 . 4746 1GL
C5 . C5 . . C . . R 0 . . . . no no . . . . 11.126 . -5.182 . -5.382 . -1.126 -0.433 -0.627 9 . 4746 1GL
O5 . O5 . . O . . N 0 . . . . no no . . . . 11.469 . -5.905 . -4.152 . -0.790 0.760 -1.332 10 . 4746 1GL
C6 . C6 . . C . . N 0 . . . . no no . . . . 10.426 . -6.140 . -6.324 . -2.626 -0.438 -0.325 11 . 4746 1GL
HO1 . HO1 . . H . . N 0 . . . . no no . . . . 10.403 . -4.189 . -2.481 . 0.152 -0.557 -3.219 12 . 4746 1GL
H1 . H1 . . H . . N 0 . . . . no no . . . . 12.109 . -5.632 . -2.217 . 0.815 1.479 -2.409 13 . 4746 1GL
H21 . H21 . . H . . N 0 . . . . no no . . . . 13.873 . -3.866 . -2.929 . 2.528 0.602 -0.856 14 . 4746 1GL
H22 . H22 . . H . . N 0 . . . . no no . . . . 14.089 . -5.290 . -3.821 . 1.340 1.596 0.022 15 . 4746 1GL
H3 . H3 . . H . . N 0 . . . . no no . . . . 12.442 . -2.841 . -4.805 . 1.407 -1.454 -0.142 16 . 4746 1GL
HO3 . HO3 . . H . . N 0 . . . . no no . . . . 14.230 . -2.672 . -6.214 . 2.842 -0.442 1.336 17 . 4746 1GL
H4 . H4 . . H . . N 0 . . . . no no . . . . 12.156 . -3.985 . -6.900 . -0.618 -1.400 1.230 18 . 4746 1GL
HM41 . HM41 . . H . . N 0 . . . . no no . . . . 14.475 . -6.294 . -8.017 . -0.733 1.103 3.493 19 . 4746 1GL
HM42 . HM42 . . H . . N 0 . . . . no no . . . . 12.984 . -5.284 . -8.459 . -1.208 -0.555 3.058 20 . 4746 1GL
HM43 . HM43 . . H . . N 0 . . . . no no . . . . 14.298 . -4.460 . -7.808 . 0.507 -0.085 3.028 21 . 4746 1GL
H5 . H5 . . H . . N 0 . . . . no no . . . . 10.436 . -4.331 . -5.169 . -0.877 -1.299 -1.241 22 . 4746 1GL
H61 . H61 . . H . . N 0 . . . . no no . . . . 9.496 . -6.562 . -5.875 . -3.185 -0.392 -1.259 23 . 4746 1GL
H62 . H62 . . H . . N 0 . . . . no no . . . . 10.217 . -5.659 . -7.308 . -2.886 -1.352 0.209 24 . 4746 1GL
H63 . H63 . . H . . N 0 . . . . no no . . . . 11.114 . -6.948 . -6.664 . -2.875 0.425 0.290 25 . 4746 1GL
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Aromatic_flag
_Chem_comp_bond.Stereo_config
_Chem_comp_bond.Ordinal
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 . SING O1 C1 no N 1 . 4746 1GL
2 . SING O1 HO1 no N 2 . 4746 1GL
3 . SING C1 C2 no N 3 . 4746 1GL
4 . SING C1 O5 no N 4 . 4746 1GL
5 . SING C1 H1 no N 5 . 4746 1GL
6 . SING C2 C3 no N 6 . 4746 1GL
7 . SING C2 H21 no N 7 . 4746 1GL
8 . SING C2 H22 no N 8 . 4746 1GL
9 . SING C3 O3 no N 9 . 4746 1GL
10 . SING C3 C4 no N 10 . 4746 1GL
11 . SING C3 H3 no N 11 . 4746 1GL
12 . SING O3 HO3 no N 12 . 4746 1GL
13 . SING C4 O4 no N 13 . 4746 1GL
14 . SING C4 C5 no N 14 . 4746 1GL
15 . SING C4 H4 no N 15 . 4746 1GL
16 . SING O4 CME no N 16 . 4746 1GL
17 . SING CME HM41 no N 17 . 4746 1GL
18 . SING CME HM42 no N 18 . 4746 1GL
19 . SING CME HM43 no N 19 . 4746 1GL
20 . SING C5 O5 no N 20 . 4746 1GL
21 . SING C5 C6 no N 21 . 4746 1GL
22 . SING C5 H5 no N 22 . 4746 1GL
23 . SING C6 H61 no N 23 . 4746 1GL
24 . SING C6 H62 no N 24 . 4746 1GL
25 . SING C6 H63 no N 25 . 4746 1GL
stop_
save_
save_chem_comp_2GL
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_2GL
_Chem_comp.Entry_ID 4746
_Chem_comp.ID 2GL
_Chem_comp.Provenance .
_Chem_comp.Name 4-O-ACETYL-2,6-DIDEOXY-ALPHA-D-GALACTO-HEXOPYRANOSE
_Chem_comp.Type D-saccharide
_Chem_comp.BMRB_code .
_Chem_comp.PDB_code 2GL
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 1999-07-08
_Chem_comp.Modified_date 2011-06-04
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code 2GL
_Chem_comp.Number_atoms_all .
_Chem_comp.Number_atoms_nh .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code .
_Chem_comp.Mon_nstd_flag .
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C8 H14 O5'
_Chem_comp.Formula_weight 190.194
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag no
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code 1EKH
_Chem_comp.Processing_site PDBJ
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Tue Jul 19 11:44:52 2011
;
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
O=C(OC1C(OC(O)CC1O)C)C SMILES ACDLabs 10.04 4746 2GL
C[C@H]1O[C@H](O)C[C@@H](O)[C@H]1OC(C)=O SMILES_CANONICAL CACTVS 3.341 4746 2GL
C[CH]1O[CH](O)C[CH](O)[CH]1OC(C)=O SMILES CACTVS 3.341 4746 2GL
C[C@@H]1[C@@H]([C@@H](C[C@H](O1)O)O)OC(=O)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4746 2GL
CC1C(C(CC(O1)O)O)OC(=O)C SMILES 'OpenEye OEToolkits' 1.5.0 4746 2GL
InChI=1S/C8H14O5/c1-4-8(13-5(2)9)6(10)3-7(11)12-4/h4,6-8,10-11H,3H2,1-2H3/t4-,6-,7+,8+/m1/s1 InChI InChI 1.03 4746 2GL
VJCDYXNEQSTOMG-GVYWOMJSSA-N InChIKey InChI 1.03 4746 2GL
stop_
loop_
_Chem_comp_identifier.Identifier
_Chem_comp_identifier.Type
_Chem_comp_identifier.Program
_Chem_comp_identifier.Program_version
_Chem_comp_identifier.Entry_ID
_Chem_comp_identifier.Comp_ID
4-O-acetyl-2,6-dideoxy-alpha-D-lyxo-hexopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 4746 2GL
'[(2R,3R,4R,6S)-4,6-dihydroxy-2-methyl-oxan-3-yl] ethanoate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4746 2GL
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.BMRB_code
_Chem_comp_atom.PDB_atom_ID
_Chem_comp_atom.Alt_atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Isotope_number
_Chem_comp_atom.Chirality
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Partial_charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Align
_Chem_comp_atom.Aromatic_flag
_Chem_comp_atom.Leaving_atom_flag
_Chem_comp_atom.Substruct_code
_Chem_comp_atom.Ionizable
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_x_esd
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_y_esd
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Model_Cartn_z_esd
_Chem_comp_atom.Model_Cartn_x_ideal
_Chem_comp_atom.Model_Cartn_y_ideal
_Chem_comp_atom.Model_Cartn_z_ideal
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Details
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
O1 . O1 . . O . . N 0 . . . . no yes . . . . -8.083 . 3.360 . 0.935 . -0.173 -0.168 -2.636 1 . 4746 2GL
C1 . C1 . . C . . S 0 . . . . no no . . . . -7.694 . 3.647 . -0.417 . 0.851 0.516 -1.915 2 . 4746 2GL
C2 . C2 . . C . . N 0 . . . . no no . . . . -8.977 . 3.938 . -1.115 . 0.971 -0.072 -0.507 3 . 4746 2GL
C3 . C3 . . C . . S 0 . . . . no no . . . . -9.686 . 5.120 . -0.474 . 2.015 0.676 0.316 4 . 4746 2GL
O3 . O3 . . O . . N 0 . . . . no no . . . . -11.006 . 5.147 . -1.115 . 3.316 0.395 -0.192 5 . 4746 2GL
C4 . C4 . . C . . R 0 . . . . no no . . . . -9.830 . 4.916 . 1.050 . 1.737 2.178 0.257 6 . 4746 2GL
O4 . O4 . . O . . N 0 . . . . no no . . . . -10.765 . 3.818 . 1.366 . 2.762 2.888 0.938 7 . 4746 2GL
CME . CME . . C . . N 0 . . . . no no . . . . -12.329 . 2.580 . 2.456 . 3.735 4.850 1.766 8 . 4746 2GL
CO4 . CO4 . . C . . N 0 . . . . no no . . . . -11.702 . 3.938 . 2.290 . 2.583 4.237 1.028 9 . 4746 2GL
OC4 . OC4 . . O . . N 0 . . . . no no . . . . -11.866 . 4.869 . 3.058 . 1.637 4.875 0.583 10 . 4746 2GL
C5 . C5 . . C . . R 0 . . . . no no . . . . -8.401 . 4.608 . 1.539 . 1.537 2.704 -1.173 11 . 4746 2GL
O5 . O5 . . O . . N 0 . . . . no no . . . . -7.138 . 2.497 . -1.066 . 0.569 1.916 -1.874 12 . 4746 2GL
C6 . C6 . . C . . N 0 . . . . no no . . . . -8.325 . 4.501 . 3.052 . 2.811 2.881 -1.999 13 . 4746 2GL
HO1 . HO1 . . H . . N 0 . . . . no no . . . . -7.264 . 3.174 . 1.380 . -0.497 0.450 -3.310 14 . 4746 2GL
H1 . H1 . . H . . N 0 . . . . no no . . . . -6.969 . 4.469 . -0.500 . 1.780 0.361 -2.475 15 . 4746 2GL
H21 . H21 . . H . . N 0 . . . . no no . . . . -9.627 . 3.042 . -1.096 . 1.221 -1.137 -0.580 16 . 4746 2GL
H22 . H22 . . H . . N 0 . . . . no no . . . . -8.682 . 4.153 . -2.156 . -0.003 -0.005 -0.006 17 . 4746 2GL
H3 . H3 . . H . . N 0 . . . . no no . . . . -9.131 . 6.060 . -0.609 . 2.007 0.329 1.355 18 . 4746 2GL
HO3 . HO3 . . H . . N 0 . . . . no no . . . . -11.682 . 5.153 . -0.448 . 3.416 -0.570 -0.184 19 . 4746 2GL
H4 . H4 . . H . . N 0 . . . . no no . . . . -10.161 . 5.863 . 1.523 . 0.803 2.357 0.807 20 . 4746 2GL
HM41 . HM41 . . H . . N 0 . . . . no no . . . . -13.126 . 2.642 . 3.220 . 4.664 4.665 1.222 21 . 4746 2GL
HM42 . HM42 . . H . . N 0 . . . . no no . . . . -12.753 . 2.244 . 1.486 . 3.790 4.435 2.776 22 . 4746 2GL
HM43 . HM43 . . H . . N 0 . . . . no no . . . . -11.554 . 1.854 . 2.778 . 3.583 5.930 1.842 23 . 4746 2GL
H5 . H5 . . H . . N 0 . . . . no no . . . . -7.720 . 5.433 . 1.207 . 1.107 3.710 -1.092 24 . 4746 2GL
H61 . H61 . . H . . N 0 . . . . no no . . . . -9.082 . 3.803 . 3.458 . 3.123 1.927 -2.433 25 . 4746 2GL
H62 . H62 . . H . . N 0 . . . . no no . . . . -7.313 . 4.163 . 3.364 . 2.645 3.592 -2.814 26 . 4746 2GL
H63 . H63 . . H . . N 0 . . . . no no . . . . -8.510 . 5.499 . 3.503 . 3.625 3.258 -1.374 27 . 4746 2GL
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Aromatic_flag
_Chem_comp_bond.Stereo_config
_Chem_comp_bond.Ordinal
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 . SING O1 C1 no N 1 . 4746 2GL
2 . SING O1 HO1 no N 2 . 4746 2GL
3 . SING C1 C2 no N 3 . 4746 2GL
4 . SING C1 O5 no N 4 . 4746 2GL
5 . SING C1 H1 no N 5 . 4746 2GL
6 . SING C2 C3 no N 6 . 4746 2GL
7 . SING C2 H21 no N 7 . 4746 2GL
8 . SING C2 H22 no N 8 . 4746 2GL
9 . SING C3 O3 no N 9 . 4746 2GL
10 . SING C3 C4 no N 10 . 4746 2GL
11 . SING C3 H3 no N 11 . 4746 2GL
12 . SING O3 HO3 no N 12 . 4746 2GL
13 . SING C4 O4 no N 13 . 4746 2GL
14 . SING C4 C5 no N 14 . 4746 2GL
15 . SING C4 H4 no N 15 . 4746 2GL
16 . SING O4 CO4 no N 16 . 4746 2GL
17 . SING CME CO4 no N 17 . 4746 2GL
18 . SING CME HM41 no N 18 . 4746 2GL
19 . SING CME HM42 no N 19 . 4746 2GL
20 . SING CME HM43 no N 20 . 4746 2GL
21 . DOUB CO4 OC4 no N 21 . 4746 2GL
22 . SING C5 O5 no N 22 . 4746 2GL
23 . SING C5 C6 no N 23 . 4746 2GL
24 . SING C5 H5 no N 24 . 4746 2GL
25 . SING C6 H61 no N 25 . 4746 2GL
26 . SING C6 H62 no N 26 . 4746 2GL
27 . SING C6 H63 no N 27 . 4746 2GL
stop_
save_
save_chem_comp_DDA
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_DDA
_Chem_comp.Entry_ID 4746
_Chem_comp.ID DDA
_Chem_comp.Provenance .
_Chem_comp.Name 2,6-DIDEOXY-BETA-D-GLUCOSE
_Chem_comp.Type D-saccharide
_Chem_comp.BMRB_code .
_Chem_comp.PDB_code DDA
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 1999-07-08
_Chem_comp.Modified_date 2011-06-04
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code DDA
_Chem_comp.Number_atoms_all .
_Chem_comp.Number_atoms_nh .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code .
_Chem_comp.Mon_nstd_flag .
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms 2,6-DIDEOXY-BETA-D-MANNOSE
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula 'C6 H12 O4'
_Chem_comp.Formula_weight 148.157
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag no
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code 1EKH
_Chem_comp.Processing_site RCSB
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Tue Jul 19 11:46:10 2011
;
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
OC1C(OC(O)CC1O)C SMILES ACDLabs 10.04 4746 DDA
C[C@H]1O[C@@H](O)C[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.341 4746 DDA
C[CH]1O[CH](O)C[CH](O)[CH]1O SMILES CACTVS 3.341 4746 DDA
C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4746 DDA
CC1C(C(CC(O1)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 4746 DDA
InChI=1S/C6H12O4/c1-3-6(9)4(7)2-5(8)10-3/h3-9H,2H2,1H3/t3-,4-,5-,6-/m1/s1 InChI InChI 1.03 4746 DDA
FDWRIIDFYSUTDP-KVTDHHQDSA-N InChIKey InChI 1.03 4746 DDA
stop_
loop_
_Chem_comp_identifier.Identifier
_Chem_comp_identifier.Type
_Chem_comp_identifier.Program
_Chem_comp_identifier.Program_version
_Chem_comp_identifier.Entry_ID
_Chem_comp_identifier.Comp_ID
2,6-dideoxy-beta-D-arabino-hexopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 4746 DDA
(2R,4R,5S,6R)-6-methyloxane-2,4,5-triol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4746 DDA
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.BMRB_code
_Chem_comp_atom.PDB_atom_ID
_Chem_comp_atom.Alt_atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Isotope_number
_Chem_comp_atom.Chirality
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Partial_charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Align
_Chem_comp_atom.Aromatic_flag
_Chem_comp_atom.Leaving_atom_flag
_Chem_comp_atom.Substruct_code
_Chem_comp_atom.Ionizable
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_x_esd
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_y_esd
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Model_Cartn_z_esd
_Chem_comp_atom.Model_Cartn_x_ideal
_Chem_comp_atom.Model_Cartn_y_ideal
_Chem_comp_atom.Model_Cartn_z_ideal
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Details
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
C1 . C1 . . C . . R 0 . . . . no no . . . . -6.293 . -1.061 . 1.339 . 1.631 -0.142 -0.336 1 . 4746 DDA
C2 . C2 . . C . . N 0 . . . . no no . . . . -7.109 . -1.494 . 0.141 . 0.838 -1.361 0.140 2 . 4746 DDA
C3 . C3 . . C . . R 0 . . . . no no . . . . -8.191 . -0.491 . -0.234 . -0.627 -1.201 -0.284 3 . 4746 DDA
C4 . C4 . . C . . S 0 . . . . no no . . . . -8.933 . 0.021 . 0.999 . -1.139 0.150 0.226 4 . 4746 DDA
C5 . C5 . . C . . R 0 . . . . no no . . . . -7.921 . 0.441 . 2.035 . -0.197 1.255 -0.257 5 . 4746 DDA
C6 . C6 . . C . . N 0 . . . . no no . . . . -8.521 . 0.972 . 3.289 . -0.720 2.613 0.218 6 . 4746 DDA
O5 . O5 . . O . . N 0 . . . . no yes . . . . -7.219 . -0.743 . 2.382 . 1.110 1.040 0.271 7 . 4746 DDA
O1 . O1 . . O . . N 0 . . . . no no . . . . -5.597 . -2.222 . 1.779 . 3.003 -0.298 0.029 8 . 4746 DDA
O3 . O3 . . O . . N 0 . . . . no no . . . . -9.204 . -1.207 . -0.985 . -1.407 -2.257 0.279 9 . 4746 DDA
O4 . O4 . . O . . N 0 . . . . no no . . . . -9.828 . 1.095 . 0.699 . -2.454 0.386 -0.282 10 . 4746 DDA
H1 . H1 . . H . . N 0 . . . . no no . . . . -5.625 . -0.219 . 1.103 . 1.551 -0.058 -1.419 11 . 4746 DDA
H21 . H21 . . H . . N 0 . . . . no no . . . . -7.609 . -2.438 . 0.404 . 1.251 -2.264 -0.310 12 . 4746 DDA
H22 . H22 . . H . . N 0 . . . . no no . . . . -6.430 . -1.608 . -0.717 . 0.897 -1.434 1.226 13 . 4746 DDA
H3 . H3 . . H . . N 0 . . . . no no . . . . -7.711 . 0.337 . -0.777 . -0.698 -1.234 -1.371 14 . 4746 DDA
H4 . H4 . . H . . N 0 . . . . no no . . . . -9.558 . -0.797 . 1.388 . -1.166 0.142 1.316 15 . 4746 DDA
H5 . H5 . . H . . N 0 . . . . no no . . . . -7.304 . 1.246 . 1.609 . -0.155 1.244 -1.346 16 . 4746 DDA
H61 . H61 . . H . . N 0 . . . . no no . . . . -9.275 . 0.264 . 3.663 . -0.051 3.401 -0.128 17 . 4746 DDA
H62 . H62 . . H . . N 0 . . . . no no . . . . -8.998 . 1.942 . 3.085 . -1.718 2.780 -0.187 18 . 4746 DDA
H63 . H63 . . H . . N 0 . . . . no no . . . . -7.734 . 1.103 . 4.046 . -0.763 2.625 1.307 19 . 4746 DDA
HO1 . HO1 . . H . . N 0 . . . . no no . . . . -4.674 . -2.020 . 1.877 . 3.469 0.487 -0.291 20 . 4746 DDA
HO3 . HO3 . . H . . N 0 . . . . no no . . . . -9.959 . -1.364 . -0.430 . -1.041 -3.086 -0.059 21 . 4746 DDA
HO4 . HO4 . . H . . N 0 . . . . no no . . . . -10.714 . 0.760 . 0.632 . -3.011 -0.336 0.040 22 . 4746 DDA
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Aromatic_flag
_Chem_comp_bond.Stereo_config
_Chem_comp_bond.Ordinal
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 . SING C1 C2 no N 1 . 4746 DDA
2 . SING C1 O5 no N 2 . 4746 DDA
3 . SING C1 O1 no N 3 . 4746 DDA
4 . SING C1 H1 no N 4 . 4746 DDA
5 . SING C2 C3 no N 5 . 4746 DDA
6 . SING C2 H21 no N 6 . 4746 DDA
7 . SING C2 H22 no N 7 . 4746 DDA
8 . SING C3 C4 no N 8 . 4746 DDA
9 . SING C3 O3 no N 9 . 4746 DDA
10 . SING C3 H3 no N 10 . 4746 DDA
11 . SING C4 C5 no N 11 . 4746 DDA
12 . SING C4 O4 no N 12 . 4746 DDA
13 . SING C4 H4 no N 13 . 4746 DDA
14 . SING C5 C6 no N 14 . 4746 DDA
15 . SING C5 O5 no N 15 . 4746 DDA
16 . SING C5 H5 no N 16 . 4746 DDA
17 . SING C6 H61 no N 17 . 4746 DDA
18 . SING C6 H62 no N 18 . 4746 DDA
19 . SING C6 H63 no N 19 . 4746 DDA
20 . SING O1 HO1 no N 20 . 4746 DDA
21 . SING O3 HO3 no N 21 . 4746 DDA
22 . SING O4 HO4 no N 22 . 4746 DDA
stop_
save_
save_chem_comp_DXB
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_DXB
_Chem_comp.Entry_ID 4746
_Chem_comp.ID DXB
_Chem_comp.Provenance .
_Chem_comp.Name 1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4-DIHYDROXYPENTYL)-8,9-DIHYDROXY-7-METHYL-ANTHRACENE
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code .
_Chem_comp.PDB_code DXB
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 1999-07-08
_Chem_comp.Modified_date 2011-06-04
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code DXB
_Chem_comp.Number_atoms_all .
_Chem_comp.Number_atoms_nh .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code .
_Chem_comp.Mon_nstd_flag .
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 0
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic yes
_Chem_comp.Formula 'C21 H24 O7'
_Chem_comp.Formula_weight 388.411
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag no
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code 1BP8
_Chem_comp.Processing_site RCSB
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Tue Jul 19 11:48:13 2011
;
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
O=C(C(O)C(O)C)C(OC)C3CC(=O)c2c(cc1ccc(c(O)c1c2O)C)C3 SMILES ACDLabs 10.04 4746 DXB
CO[C@@H]([C@H]1CC(=O)c2c(O)c3c(O)c(C)ccc3cc2C1)C(=O)[C@@H](O)[C@H](C)O SMILES_CANONICAL CACTVS 3.341 4746 DXB
CO[CH]([CH]1CC(=O)c2c(O)c3c(O)c(C)ccc3cc2C1)C(=O)[CH](O)[CH](C)O SMILES CACTVS 3.341 4746 DXB
Cc1ccc2cc3c(c(c2c1O)O)C(=O)C[C@@H](C3)[C@@H](C(=O)[C@H]([C@H](C)O)O)OC SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4746 DXB
Cc1ccc2cc3c(c(c2c1O)O)C(=O)CC(C3)C(C(=O)C(C(C)O)O)OC SMILES 'OpenEye OEToolkits' 1.5.0 4746 DXB
InChI=1S/C21H24O7/c1-9-4-5-11-6-12-7-13(21(28-3)20(27)18(25)10(2)22)8-14(23)15(12)19(26)16(11)17(9)24/h4-6,10,13,18,21-22,24-26H,7-8H2,1-3H3/t10-,13+,18-,21-/m0/s1 InChI InChI 1.03 4746 DXB
XBKVKSRQTHGEJA-LAHPPJGFSA-N InChIKey InChI 1.03 4746 DXB
stop_
loop_
_Chem_comp_identifier.Identifier
_Chem_comp_identifier.Type
_Chem_comp_identifier.Program
_Chem_comp_identifier.Program_version
_Chem_comp_identifier.Entry_ID
_Chem_comp_identifier.Comp_ID
(1S)-5-deoxy-1-C-[(2R)-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-1-O-methyl-L-ribulose 'SYSTEMATIC NAME' ACDLabs 10.04 4746 DXB
(3R)-3-[(1S,3S,4S)-3,4-dihydroxy-1-methoxy-2-oxo-pentyl]-8,9-dihydroxy-7-methyl-3,4-dihydro-2H-anthracen-1-one 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4746 DXB
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.BMRB_code
_Chem_comp_atom.PDB_atom_ID
_Chem_comp_atom.Alt_atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Isotope_number
_Chem_comp_atom.Chirality
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Partial_charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Align
_Chem_comp_atom.Aromatic_flag
_Chem_comp_atom.Leaving_atom_flag
_Chem_comp_atom.Substruct_code
_Chem_comp_atom.Ionizable
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_x_esd
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_y_esd
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Model_Cartn_z_esd
_Chem_comp_atom.Model_Cartn_x_ideal
_Chem_comp_atom.Model_Cartn_y_ideal
_Chem_comp_atom.Model_Cartn_z_ideal
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Details
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
C1 . C1 . . C . . N 0 . . . . no no . . . . -7.336 . -3.011 . 14.740 . -1.404 0.043 -0.089 1 . 4746 DXB
O1 . O1 . . O . . N 0 . . . . no no . . . . -6.239 . -2.538 . 14.856 . -2.578 -0.225 -0.234 2 . 4746 DXB
C9A . C9A . . C . . N 0 . . . . yes no . . . . -7.705 . -3.669 . 13.493 . -0.485 0.074 -1.235 3 . 4746 DXB
C2 . C2 . . C . . N 0 . . . . no no . . . . -8.421 . -2.880 . 15.841 . -0.836 0.358 1.277 4 . 4746 DXB
C3 . C3 . . C . . R 0 . . . . no no . . . . -9.761 . -2.714 . 15.098 . 0.510 -0.367 1.394 5 . 4746 DXB
C4 . C4 . . C . . N 0 . . . . no no . . . . -10.099 . -3.995 . 14.309 . 1.483 0.200 0.366 6 . 4746 DXB
C4A . C4A . . C . . N 0 . . . . yes no . . . . -9.031 . -4.135 . 13.260 . 0.906 0.140 -1.023 7 . 4746 DXB
C10 . C10 . . C . . N 0 . . . . yes no . . . . -9.374 . -4.713 . 12.023 . 1.758 0.157 -2.082 8 . 4746 DXB
C5A . C5A . . C . . N 0 . . . . yes no . . . . -8.374 . -4.837 . 11.060 . 1.267 0.118 -3.401 9 . 4746 DXB
C5 . C5 . . C . . N 0 . . . . yes no . . . . -8.716 . -5.290 . 9.805 . 2.143 0.136 -4.497 10 . 4746 DXB
C6 . C6 . . C . . N 0 . . . . yes no . . . . -7.787 . -5.319 . 8.789 . 1.647 0.103 -5.767 11 . 4746 DXB
C7 . C7 . . C . . N 0 . . . . yes no . . . . -6.483 . -4.977 . 9.027 . 0.278 0.050 -6.002 12 . 4746 DXB
CC7 . CC7 . . C . . N 0 . . . . no no . . . . -5.454 . -5.084 . 7.980 . -0.234 0.017 -7.419 13 . 4746 DXB
C8 . C8 . . C . . N 0 . . . . yes no . . . . -6.115 . -4.526 . 10.256 . -0.614 0.028 -4.952 14 . 4746 DXB
O8 . O8 . . O . . N 0 . . . . no no . . . . -4.791 . -4.253 . 10.447 . -1.950 -0.023 -5.191 15 . 4746 DXB
C8A . C8A . . C . . N 0 . . . . yes no . . . . -7.066 . -4.413 . 11.291 . -0.129 0.060 -3.630 16 . 4746 DXB
C9 . C9 . . C . . N 0 . . . . yes no . . . . -6.748 . -3.809 . 12.488 . -1.007 0.036 -2.531 17 . 4746 DXB
O9 . O9 . . O . . N 0 . . . . no no . . . . -5.529 . -3.196 . 12.504 . -2.345 -0.023 -2.727 18 . 4746 DXB
CME . CME . . C . . N 0 . . . . no no . . . . -10.593 . -3.056 . 18.169 . 3.261 0.298 3.329 19 . 4746 DXB
C1S . C1S . . C . . S 0 . . . . no no . . . . -10.916 . -2.210 . 15.959 . 1.078 -0.167 2.801 20 . 4746 DXB
O1S . O1S . . O . . N 0 . . . . no no . . . . -11.309 . -3.136 . 16.958 . 2.387 -0.735 2.871 21 . 4746 DXB
C2S . C2S . . C . . N 0 . . . . no no . . . . -12.126 . -1.870 . 15.067 . 0.182 -0.843 3.806 22 . 4746 DXB
O2S . O2S . . O . . N 0 . . . . no no . . . . -11.995 . -1.692 . 13.888 . 0.378 -1.995 4.110 23 . 4746 DXB
C3S . C3S . . C . . S 0 . . . . no no . . . . -13.467 . -1.809 . 15.722 . -0.958 -0.083 4.431 24 . 4746 DXB
O3S . O3S . . O . . N 0 . . . . no no . . . . -14.187 . -0.610 . 15.454 . -2.017 -0.988 4.749 25 . 4746 DXB
C4S . C4S . . C . . S 0 . . . . no no . . . . -14.277 . -3.053 . 15.304 . -0.473 0.604 5.709 26 . 4746 DXB
O4S . O4S . . O . . N 0 . . . . no no . . . . -14.346 . -3.158 . 13.895 . 0.584 1.509 5.390 27 . 4746 DXB
C5S . C5S . . C . . N 0 . . . . no no . . . . -13.646 . -4.360 . 15.811 . -1.632 1.376 6.343 28 . 4746 DXB
H21 . H21 . . H . . N 0 . . . . no no . . . . -8.418 . -3.722 . 16.571 . -1.516 0.004 2.052 29 . 4746 DXB
H22 . H22 . . H . . N 0 . . . . no no . . . . -8.214 . -2.065 . 16.574 . -0.687 1.433 1.378 30 . 4746 DXB
H3 . H3 . . H . . N 0 . . . . no no . . . . -9.615 . -1.883 . 14.368 . 0.366 -1.432 1.209 31 . 4746 DXB
H4A . H4A . . H . . N 0 . . . . no no . . . . -10.208 . -4.897 . 14.954 . 1.702 1.238 0.617 32 . 4746 DXB
H4E . H4E . . H . . N 0 . . . . no no . . . . -11.133 . -3.999 . 13.892 . 2.409 -0.374 0.394 33 . 4746 DXB
H10 . H10 . . H . . N 0 . . . . no no . . . . -10.399 . -5.059 . 11.813 . 2.824 0.201 -1.910 34 . 4746 DXB
H5 . H5 . . H . . N 0 . . . . no no . . . . -9.746 . -5.633 . 9.611 . 3.210 0.175 -4.335 35 . 4746 DXB
H6 . H6 . . H . . N 0 . . . . no no . . . . -8.091 . -5.619 . 7.772 . 2.330 0.119 -6.604 36 . 4746 DXB
HM71 . HM71 . . H . . N 0 . . . . no no . . . . -4.391 . -4.805 . 8.173 . -0.395 1.036 -7.771 37 . 4746 DXB
HM72 . HM72 . . H . . N 0 . . . . no no . . . . -5.468 . -6.129 . 7.591 . 0.497 -0.476 -8.059 38 . 4746 DXB
HM73 . HM73 . . H . . N 0 . . . . no no . . . . -5.804 . -4.503 . 7.095 . -1.175 -0.531 -7.452 39 . 4746 DXB
HO8 . HO8 . . H . . N 0 . . . . no no . . . . -4.533 . -3.937 . 11.305 . -2.259 0.891 -5.250 40 . 4746 DXB
HO9 . HO9 . . H . . N 0 . . . . no no . . . . -4.877 . -3.291 . 11.819 . -2.661 0.889 -2.779 41 . 4746 DXB
HM11 . HM11 . . H . . N 0 . . . . no no . . . . -10.902 . -3.784 . 18.954 . 4.260 -0.111 3.482 42 . 4746 DXB
HM12 . HM12 . . H . . N 0 . . . . no no . . . . -9.498 . -3.145 . 17.973 . 3.305 1.093 2.584 43 . 4746 DXB
HM13 . HM13 . . H . . N 0 . . . . no no . . . . -10.636 . -2.017 . 18.571 . 2.886 0.702 4.269 44 . 4746 DXB
HS1 . HS1 . . H . . N 0 . . . . no no . . . . -10.550 . -1.296 . 16.483 . 1.132 0.899 3.022 45 . 4746 DXB
HS3 . HS3 . . H . . N 0 . . . . no no . . . . -13.303 . -1.802 . 16.824 . -1.322 0.668 3.729 46 . 4746 DXB
HO3 . HO3 . . H . . N 0 . . . . no no . . . . -15.039 . -0.571 . 15.870 . -1.654 -1.635 5.370 47 . 4746 DXB
HS4 . HS4 . . H . . N 0 . . . . no no . . . . -15.288 . -2.918 . 15.754 . -0.110 -0.146 6.410 48 . 4746 DXB
HO4 . HO4 . . H . . N 0 . . . . no no . . . . -14.845 . -3.924 . 13.637 . 0.222 2.156 4.769 49 . 4746 DXB
HM51 . HM51 . . H . . N 0 . . . . no no . . . . -14.231 . -5.259 . 15.508 . -1.286 1.866 7.254 50 . 4746 DXB
HM52 . HM52 . . H . . N 0 . . . . no no . . . . -12.582 . -4.445 . 15.487 . -1.995 2.128 5.642 51 . 4746 DXB
HM53 . HM53 . . H . . N 0 . . . . no no . . . . -13.494 . -4.331 . 16.915 . -2.439 0.686 6.586 52 . 4746 DXB
stop_
loop_
_Chem_comp_bond.ID
_Chem_comp_bond.Type
_Chem_comp_bond.Value_order
_Chem_comp_bond.Atom_ID_1
_Chem_comp_bond.Atom_ID_2
_Chem_comp_bond.Aromatic_flag
_Chem_comp_bond.Stereo_config
_Chem_comp_bond.Ordinal
_Chem_comp_bond.Details
_Chem_comp_bond.Entry_ID
_Chem_comp_bond.Comp_ID
1 . DOUB C1 O1 no N 1 . 4746 DXB
2 . SING C1 C9A no N 2 . 4746 DXB
3 . SING C1 C2 no N 3 . 4746 DXB
4 . DOUB C9A C4A yes N 4 . 4746 DXB
5 . SING C9A C9 yes N 5 . 4746 DXB
6 . SING C2 C3 no N 6 . 4746 DXB
7 . SING C2 H21 no N 7 . 4746 DXB
8 . SING C2 H22 no N 8 . 4746 DXB
9 . SING C3 C4 no N 9 . 4746 DXB
10 . SING C3 C1S no N 10 . 4746 DXB
11 . SING C3 H3 no N 11 . 4746 DXB
12 . SING C4 C4A no N 12 . 4746 DXB
13 . SING C4 H4A no N 13 . 4746 DXB
14 . SING C4 H4E no N 14 . 4746 DXB
15 . SING C4A C10 yes N 15 . 4746 DXB
16 . DOUB C10 C5A yes N 16 . 4746 DXB
17 . SING C10 H10 no N 17 . 4746 DXB
18 . SING C5A C5 yes N 18 . 4746 DXB
19 . SING C5A C8A yes N 19 . 4746 DXB
20 . DOUB C5 C6 yes N 20 . 4746 DXB
21 . SING C5 H5 no N 21 . 4746 DXB
22 . SING C6 C7 yes N 22 . 4746 DXB
23 . SING C6 H6 no N 23 . 4746 DXB
24 . SING C7 CC7 no N 24 . 4746 DXB
25 . DOUB C7 C8 yes N 25 . 4746 DXB
26 . SING CC7 HM71 no N 26 . 4746 DXB
27 . SING CC7 HM72 no N 27 . 4746 DXB
28 . SING CC7 HM73 no N 28 . 4746 DXB
29 . SING C8 O8 no N 29 . 4746 DXB
30 . SING C8 C8A yes N 30 . 4746 DXB
31 . SING O8 HO8 no N 31 . 4746 DXB
32 . DOUB C8A C9 yes N 32 . 4746 DXB
33 . SING C9 O9 no N 33 . 4746 DXB
34 . SING O9 HO9 no N 34 . 4746 DXB
35 . SING CME O1S no N 35 . 4746 DXB
36 . SING CME HM11 no N 36 . 4746 DXB
37 . SING CME HM12 no N 37 . 4746 DXB
38 . SING CME HM13 no N 38 . 4746 DXB
39 . SING C1S O1S no N 39 . 4746 DXB
40 . SING C1S C2S no N 40 . 4746 DXB
41 . SING C1S HS1 no N 41 . 4746 DXB
42 . DOUB C2S O2S no N 42 . 4746 DXB
43 . SING C2S C3S no N 43 . 4746 DXB
44 . SING C3S O3S no N 44 . 4746 DXB
45 . SING C3S C4S no N 45 . 4746 DXB
46 . SING C3S HS3 no N 46 . 4746 DXB
47 . SING O3S HO3 no N 47 . 4746 DXB
48 . SING C4S O4S no N 48 . 4746 DXB
49 . SING C4S C5S no N 49 . 4746 DXB
50 . SING C4S HS4 no N 50 . 4746 DXB
51 . SING O4S HO4 no N 51 . 4746 DXB
52 . SING C5S HM51 no N 52 . 4746 DXB
53 . SING C5S HM52 no N 53 . 4746 DXB
54 . SING C5S HM53 no N 54 . 4746 DXB
stop_
save_
save_chem_comp_CO
_Chem_comp.Sf_category chem_comp
_Chem_comp.Sf_framecode chem_comp_CO
_Chem_comp.Entry_ID 4746
_Chem_comp.ID CO
_Chem_comp.Provenance .
_Chem_comp.Name 'COBALT (II) ION'
_Chem_comp.Type non-polymer
_Chem_comp.BMRB_code .
_Chem_comp.PDB_code CO
_Chem_comp.Ambiguous_flag no
_Chem_comp.Initial_date 1999-07-08
_Chem_comp.Modified_date 2011-06-04
_Chem_comp.Release_status REL
_Chem_comp.Replaced_by .
_Chem_comp.Replaces .
_Chem_comp.One_letter_code .
_Chem_comp.Three_letter_code CO
_Chem_comp.Number_atoms_all .
_Chem_comp.Number_atoms_nh .
_Chem_comp.PubChem_code .
_Chem_comp.Subcomponent_list .
_Chem_comp.InChI_code .
_Chem_comp.Mon_nstd_flag .
_Chem_comp.Mon_nstd_class .
_Chem_comp.Mon_nstd_details .
_Chem_comp.Mon_nstd_parent .
_Chem_comp.Mon_nstd_parent_comp_ID .
_Chem_comp.Std_deriv_one_letter_code .
_Chem_comp.Std_deriv_three_letter_code .
_Chem_comp.Std_deriv_BMRB_code .
_Chem_comp.Std_deriv_PDB_code .
_Chem_comp.Std_deriv_chem_comp_name .
_Chem_comp.Synonyms .
_Chem_comp.Formal_charge 2
_Chem_comp.Paramagnetic .
_Chem_comp.Aromatic no
_Chem_comp.Formula Co
_Chem_comp.Formula_weight 58.933
_Chem_comp.Formula_mono_iso_wt_nat .
_Chem_comp.Formula_mono_iso_wt_13C .
_Chem_comp.Formula_mono_iso_wt_15N .
_Chem_comp.Formula_mono_iso_wt_13C_15N .
_Chem_comp.Image_file_name .
_Chem_comp.Image_file_format .
_Chem_comp.Topo_file_name .
_Chem_comp.Topo_file_format .
_Chem_comp.Struct_file_name .
_Chem_comp.Struct_file_format .
_Chem_comp.Stereochem_param_file_name .
_Chem_comp.Stereochem_param_file_format .
_Chem_comp.Model_details .
_Chem_comp.Model_erf .
_Chem_comp.Model_source .
_Chem_comp.Model_coordinates_details .
_Chem_comp.Model_coordinates_missing_flag no
_Chem_comp.Ideal_coordinates_details .
_Chem_comp.Ideal_coordinates_missing_flag no
_Chem_comp.Model_coordinates_db_code .
_Chem_comp.Processing_site RCSB
_Chem_comp.Vendor .
_Chem_comp.Vendor_product_code .
_Chem_comp.Details
;
Information obtained from PDB's Chemical Component Dictionary
at http://wwpdb-remediation.rutgers.edu/downloads.html
Downloaded on Tue Jul 19 11:36:41 2011
;
_Chem_comp.DB_query_date .
_Chem_comp.DB_last_query_revised_last_date .
loop_
_Chem_comp_descriptor.Descriptor
_Chem_comp_descriptor.Type
_Chem_comp_descriptor.Program
_Chem_comp_descriptor.Program_version
_Chem_comp_descriptor.Entry_ID
_Chem_comp_descriptor.Comp_ID
[Co+2] SMILES ACDLabs 10.04 4746 CO
[Co++] SMILES_CANONICAL CACTVS 3.341 4746 CO
[Co++] SMILES CACTVS 3.341 4746 CO
[Co+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4746 CO
[Co+2] SMILES 'OpenEye OEToolkits' 1.5.0 4746 CO
InChI=1S/Co/q+2 InChI InChI 1.03 4746 CO
XLJKHNWPARRRJB-UHFFFAOYSA-N InChIKey InChI 1.03 4746 CO
stop_
loop_
_Chem_comp_identifier.Identifier
_Chem_comp_identifier.Type
_Chem_comp_identifier.Program
_Chem_comp_identifier.Program_version
_Chem_comp_identifier.Entry_ID
_Chem_comp_identifier.Comp_ID
cobalt(2+) 'SYSTEMATIC NAME' ACDLabs 10.04 4746 CO
'cobalt(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4746 CO
stop_
loop_
_Chem_comp_atom.Atom_ID
_Chem_comp_atom.BMRB_code
_Chem_comp_atom.PDB_atom_ID
_Chem_comp_atom.Alt_atom_ID
_Chem_comp_atom.Auth_atom_ID
_Chem_comp_atom.Type_symbol
_Chem_comp_atom.Isotope_number
_Chem_comp_atom.Chirality
_Chem_comp_atom.Stereo_config
_Chem_comp_atom.Charge
_Chem_comp_atom.Partial_charge
_Chem_comp_atom.Oxidation_number
_Chem_comp_atom.Unpaired_electron_number
_Chem_comp_atom.Align
_Chem_comp_atom.Aromatic_flag
_Chem_comp_atom.Leaving_atom_flag
_Chem_comp_atom.Substruct_code
_Chem_comp_atom.Ionizable
_Chem_comp_atom.Drawing_2D_coord_x
_Chem_comp_atom.Drawing_2D_coord_y
_Chem_comp_atom.Model_Cartn_x
_Chem_comp_atom.Model_Cartn_x_esd
_Chem_comp_atom.Model_Cartn_y
_Chem_comp_atom.Model_Cartn_y_esd
_Chem_comp_atom.Model_Cartn_z
_Chem_comp_atom.Model_Cartn_z_esd
_Chem_comp_atom.Model_Cartn_x_ideal
_Chem_comp_atom.Model_Cartn_y_ideal
_Chem_comp_atom.Model_Cartn_z_ideal
_Chem_comp_atom.PDBX_ordinal
_Chem_comp_atom.Details
_Chem_comp_atom.Entry_ID
_Chem_comp_atom.Comp_ID
CO . CO . . CO . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 4746 CO
stop_
save_
#####################################
# Sample contents and methodology #
#####################################
########################
# Sample description #
########################
save_sample_1
_Sample.Sf_category sample
_Sample.Sf_framecode sample_1
_Sample.Entry_ID 4746
_Sample.ID 1
_Sample.Type solution
_Sample.Sub_type .
_Sample.Details .
_Sample.Aggregate_sample_number .
_Sample.Solvent_system .
_Sample.Preparation_date .
_Sample.Preparation_expiration_date .
_Sample.Polycrystallization_protocol .
_Sample.Single_crystal_protocol .
_Sample.Crystal_grow_apparatus .
_Sample.Crystal_grow_atmosphere .
_Sample.Crystal_grow_details .
_Sample.Crystal_grow_method .
_Sample.Crystal_grow_method_cit_ID .
_Sample.Crystal_grow_pH .
_Sample.Crystal_grow_pH_range .
_Sample.Crystal_grow_pressure .
_Sample.Crystal_grow_pressure_esd .
_Sample.Crystal_grow_seeding .
_Sample.Crystal_grow_seeding_cit_ID .
_Sample.Crystal_grow_temp .
_Sample.Crystal_grow_temp_details .
_Sample.Crystal_grow_temp_esd .
_Sample.Crystal_grow_time .
_Sample.Oriented_sample_prep_protocol .
_Sample.Lyophilization_cryo_protectant .
_Sample.Storage_protocol .
loop_
_Sample_component.ID
_Sample_component.Mol_common_name
_Sample_component.Isotopic_labeling
_Sample_component.Assembly_ID
_Sample_component.Assembly_label
_Sample_component.Entity_ID
_Sample_component.Entity_label
_Sample_component.Product_ID
_Sample_component.Type
_Sample_component.Concentration_val
_Sample_component.Concentration_val_min
_Sample_component.Concentration_val_max
_Sample_component.Concentration_val_units
_Sample_component.Concentration_val_err
_Sample_component.Vendor
_Sample_component.Vendor_product_name
_Sample_component.Vendor_product_code
_Sample_component.Entry_ID
_Sample_component.Sample_ID
1 'DNA octamer' . . . 1 $DNA_octamer . . 2 . . mM . . . . 4746 1
2 chromomycin . . . 2 $chromomycin . . 2 . . mM . . . . 4746 1
3 'COBALT (II) ION' . . . 3 $CO . . 2 . . mM . . . . 4746 1
4 NaCl . . . . . . . 100 . . mM . . . . 4746 1
5 'Na borate' . . . . . . . 10 . . mM . . . . 4746 1
stop_
save_
#######################
# Sample conditions #
#######################
save_sample_cond_1
_Sample_condition_list.Sf_category sample_conditions
_Sample_condition_list.Sf_framecode sample_cond_1
_Sample_condition_list.Entry_ID 4746
_Sample_condition_list.ID 1
_Sample_condition_list.Details .
loop_
_Sample_condition_variable.Type
_Sample_condition_variable.Val
_Sample_condition_variable.Val_err
_Sample_condition_variable.Val_units
_Sample_condition_variable.Entry_ID
_Sample_condition_variable.Sample_condition_list_ID
pH 6 0.2 n/a 4746 1
temperature 298 1 K 4746 1
'ionic strength' 110 . mM 4746 1
pressure 1 . atm 4746 1
stop_
save_
############################
# Computer software used #
############################
save_NMRPipe
_Software.Sf_category software
_Software.Sf_framecode NMRPipe
_Software.Entry_ID 4746
_Software.ID 1
_Software.Name NMRPipe
_Software.Version 1.7
_Software.Details 'DeLaglio and Bax'
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
processing 4746 1
stop_
save_
save_Sparky
_Software.Sf_category software
_Software.Sf_framecode Sparky
_Software.Entry_ID 4746
_Software.ID 2
_Software.Name Sparky
_Software.Version 3.0
_Software.Details 'Kneller and Goddard'
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data analysis' 4746 2
stop_
save_
save_X-PLOR
_Software.Sf_category software
_Software.Sf_framecode X-PLOR
_Software.Entry_ID 4746
_Software.ID 3
_Software.Name X-PLOR
_Software.Version '3.0, 3.851'
_Software.Details 'Brunger (modified Gochin and Tu)'
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
refinement 4746 3
stop_
save_
save_FELIX
_Software.Sf_category software
_Software.Sf_framecode FELIX
_Software.Entry_ID 4746
_Software.ID 4
_Software.Name FELIX
_Software.Version 2.1
_Software.Details Biosym
loop_
_Task.Task
_Task.Entry_ID
_Task.Software_ID
'data analysis' 4746 4
stop_
save_
#########################
# Experimental detail #
#########################
##################################
# NMR Spectrometer definitions #
##################################
save_NMR_spectrometer
_NMR_spectrometer.Sf_category NMR_spectrometer
_NMR_spectrometer.Sf_framecode NMR_spectrometer
_NMR_spectrometer.Entry_ID 4746
_NMR_spectrometer.ID 1
_NMR_spectrometer.Details .
_NMR_spectrometer.Manufacturer GE
_NMR_spectrometer.Model Omega
_NMR_spectrometer.Serial_number .
_NMR_spectrometer.Field_strength 500
save_
save_spectrometer_list
_NMR_spectrometer_list.Sf_category NMR_spectrometer_list
_NMR_spectrometer_list.Sf_framecode spectrometer_list
_NMR_spectrometer_list.Entry_ID 4746
_NMR_spectrometer_list.ID 1
loop_
_NMR_spectrometer_view.ID
_NMR_spectrometer_view.Name
_NMR_spectrometer_view.Manufacturer
_NMR_spectrometer_view.Model
_NMR_spectrometer_view.Serial_number
_NMR_spectrometer_view.Field_strength
_NMR_spectrometer_view.Details
_NMR_spectrometer_view.Citation_ID
_NMR_spectrometer_view.Citation_label
_NMR_spectrometer_view.Entry_ID
_NMR_spectrometer_view.NMR_spectrometer_list_ID
1 NMR_spectrometer GE Omega . 500 . . . 4746 1
stop_
save_
#############################
# NMR applied experiments #
#############################
save_experiment_list
_Experiment_list.Sf_category experiment_list
_Experiment_list.Sf_framecode experiment_list
_Experiment_list.Entry_ID 4746
_Experiment_list.ID 1
_Experiment_list.Details .
loop_
_Experiment.ID
_Experiment.Name
_Experiment.Raw_data_flag
_Experiment.NMR_spec_expt_ID
_Experiment.NMR_spec_expt_label
_Experiment.MS_expt_ID
_Experiment.MS_expt_label
_Experiment.SAXS_expt_ID
_Experiment.SAXS_expt_label
_Experiment.FRET_expt_ID
_Experiment.FRET_expt_label
_Experiment.EMR_expt_ID
_Experiment.EMR_expt_label
_Experiment.Sample_ID
_Experiment.Sample_label
_Experiment.Sample_state
_Experiment.Sample_volume
_Experiment.Sample_volume_units
_Experiment.Sample_condition_list_ID
_Experiment.Sample_condition_list_label
_Experiment.Sample_spinning_rate
_Experiment.Sample_angle
_Experiment.NMR_tube_type
_Experiment.NMR_spectrometer_ID
_Experiment.NMR_spectrometer_label
_Experiment.NMR_spectrometer_probe_ID
_Experiment.NMR_spectrometer_probe_label
_Experiment.NMR_spectral_processing_ID
_Experiment.NMR_spectral_processing_label
_Experiment.Mass_spectrometer_ID
_Experiment.Mass_spectrometer_label
_Experiment.Xray_instrument_ID
_Experiment.Xray_instrument_label
_Experiment.Fluorescence_instrument_ID
_Experiment.Fluorescence_instrument_label
_Experiment.EMR_instrument_ID
_Experiment.EMR_instrument_label
_Experiment.Chromatographic_system_ID
_Experiment.Chromatographic_system_label
_Experiment.Chromatographic_column_ID
_Experiment.Chromatographic_column_label
_Experiment.Entry_ID
_Experiment.Experiment_list_ID
1 '2D NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4746 1
2 '13C-1H HMQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4746 1
stop_
save_
save_NMR_spec_expt__0_1
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1
_NMR_spec_expt.Entry_ID 4746
_NMR_spec_expt.ID 1
_NMR_spec_expt.Name '2D NOESY'
_NMR_spec_expt.Type .
_NMR_spec_expt.Sample_volume .
_NMR_spec_expt.Sample_volume_units .
_NMR_spec_expt.NMR_tube_type .
_NMR_spec_expt.Sample_spinning_rate .
_NMR_spec_expt.Sample_angle .
_NMR_spec_expt.NMR_spectrometer_ID 1
_NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer
_NMR_spec_expt.NMR_spectrometer_probe_ID .
_NMR_spec_expt.NMR_spectrometer_probe_label .
_NMR_spec_expt.Carrier_freq_switch_time .
_NMR_spec_expt.Software_ID .
_NMR_spec_expt.Software_label .
_NMR_spec_expt.Method_ID .
_NMR_spec_expt.Method_label .
_NMR_spec_expt.Pulse_seq_accession_BMRB_code .
_NMR_spec_expt.Details .
save_
save_NMR_spec_expt__0_2
_NMR_spec_expt.Sf_category NMR_spectrometer_expt
_NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2
_NMR_spec_expt.Entry_ID 4746
_NMR_spec_expt.ID 2
_NMR_spec_expt.Name '13C-1H HMQC'
_NMR_spec_expt.Type .
_NMR_spec_expt.Sample_volume .
_NMR_spec_expt.Sample_volume_units .
_NMR_spec_expt.NMR_tube_type .
_NMR_spec_expt.Sample_spinning_rate .
_NMR_spec_expt.Sample_angle .
_NMR_spec_expt.NMR_spectrometer_ID 1
_NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer
_NMR_spec_expt.NMR_spectrometer_probe_ID .
_NMR_spec_expt.NMR_spectrometer_probe_label .
_NMR_spec_expt.Carrier_freq_switch_time .
_NMR_spec_expt.Software_ID .
_NMR_spec_expt.Software_label .
_NMR_spec_expt.Method_ID .
_NMR_spec_expt.Method_label .
_NMR_spec_expt.Pulse_seq_accession_BMRB_code .
_NMR_spec_expt.Details .
save_
####################
# NMR parameters #
####################
##############################
# Assigned chemical shifts #
##############################
################################
# Chemical shift referencing #
################################
save_chemical_shift_ref_1
_Chem_shift_reference.Sf_category chem_shift_reference
_Chem_shift_reference.Sf_framecode chemical_shift_ref_1
_Chem_shift_reference.Entry_ID 4746
_Chem_shift_reference.ID 1
_Chem_shift_reference.Details
;
Internal TSP referenced to external TSP (in a co-axial capillary)
because of susceptibility effects in the sample.
All reported chemical shifts are relative to external TSP.
;
loop_
_Chem_shift_ref.Atom_type
_Chem_shift_ref.Atom_isotope_number
_Chem_shift_ref.Mol_common_name
_Chem_shift_ref.Atom_group
_Chem_shift_ref.Concentration_val
_Chem_shift_ref.Concentration_units
_Chem_shift_ref.Solvent
_Chem_shift_ref.Rank
_Chem_shift_ref.Chem_shift_units
_Chem_shift_ref.Chem_shift_val
_Chem_shift_ref.Ref_method
_Chem_shift_ref.Ref_type
_Chem_shift_ref.Indirect_shift_ratio
_Chem_shift_ref.External_ref_loc
_Chem_shift_ref.External_ref_sample_geometry
_Chem_shift_ref.External_ref_axis
_Chem_shift_ref.Indirect_shift_ratio_cit_ID
_Chem_shift_ref.Indirect_shift_ratio_cit_label
_Chem_shift_ref.Ref_correction_type
_Chem_shift_ref.Correction_val
_Chem_shift_ref.Correction_val_cit_ID
_Chem_shift_ref.Correction_val_cit_label
_Chem_shift_ref.Entry_ID
_Chem_shift_ref.Chem_shift_reference_ID
H 1 TSP 'methyl protons' . . . . ppm 0.00 external direct 1 External_in_the_sample cylindrical parallel_to_Bo . . . . . . 4746 1
C 13 TSP 'methyl protons' . . . . ppm 0.00 external direct 1 External_in_the_sample cylindrical parallel_to_Bo . . . . . . 4746 1
P 31 TMP phosphorous . . . . ppm 0.00 external direct 1 External_in_the_sample cylindrical parallel_to_Bo . . . . . . 4746 1
stop_
save_
###################################
# Assigned chemical shift lists #
###################################
###################################################################
# Chemical Shift Ambiguity Index Value Definitions #
# #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains. #
# #
# Index Value Definition #
# #
# 1 Unique (including isolated methyl protons, #
# geminal atoms, and geminal methyl #
# groups with identical chemical shifts) #
# (e.g. ILE HD11, HD12, HD13 protons) #
# 2 Ambiguity of geminal atoms or geminal methyl #
# proton groups (e.g. ASP HB2 and HB3 #
# protons, LEU CD1 and CD2 carbons, or #
# LEU HD11, HD12, HD13 and HD21, HD22, #
# HD23 methyl protons) #
# 3 Aromatic atoms on opposite sides of #
# symmetrical rings (e.g. TYR HE1 and HE2 #
# protons) #
# 4 Intraresidue ambiguities (e.g. LYS HG and #
# HD protons or TRP HZ2 and HZ3 protons) #
# 5 Interresidue ambiguities (LYS 12 vs. LYS 27) #
# 6 Intermolecular ambiguities (e.g. ASP 31 CA #
# in monomer 1 and ASP 31 CA in monomer 2 #
# of an asymmetrical homodimer, duplex #
# DNA assignments, or other assignments #
# that may apply to atoms in one or more #
# molecule in the molecular assembly) #
# 9 Ambiguous, specific ambiguity not defined #
# #
###################################################################
save_chemical_shift_set_1
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1
_Assigned_chem_shift_list.Entry_ID 4746
_Assigned_chem_shift_list.ID 1
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_ref_1
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
. . 1 $sample_1 . 4746 1
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 1 1 1 1 DT H6 H 1 7.07 0.017 . 1 . . . . . . . . 4746 1
2 . 1 1 1 1 DT H71 H 1 0.78 0.021 . 1 . . . . . . . . 4746 1
3 . 1 1 1 1 DT H72 H 1 0.78 0.021 . 1 . . . . . . . . 4746 1
4 . 1 1 1 1 DT H73 H 1 0.78 0.021 . 1 . . . . . . . . 4746 1
5 . 1 1 1 1 DT C6 C 13 139.03 0.089 . 1 . . . . . . . . 4746 1
6 . 1 1 1 1 DT C7 C 13 13.52 0.066 . 1 . . . . . . . . 4746 1
7 . 1 1 1 1 DT H1' H 1 5.76 0.020 . 1 . . . . . . . . 4746 1
8 . 1 1 1 1 DT H2' H 1 1.87 0.035 . 1 . . . . . . . . 4746 1
9 . 1 1 1 1 DT H2'' H 1 2.31 0.032 . 1 . . . . . . . . 4746 1
10 . 1 1 1 1 DT H3' H 1 4.39 0.020 . 1 . . . . . . . . 4746 1
11 . 1 1 1 1 DT H4' H 1 3.91 0.014 . 1 . . . . . . . . 4746 1
12 . 1 1 1 1 DT H5' H 1 3.46 0.033 . 1 . . . . . . . . 4746 1
13 . 1 1 1 1 DT H5'' H 1 3.46 0.033 . 1 . . . . . . . . 4746 1
14 . 1 1 1 1 DT C1' C 13 87.38 0.094 . 1 . . . . . . . . 4746 1
15 . 1 1 1 1 DT C2' C 13 40.05 0.351 . 1 . . . . . . . . 4746 1
16 . 1 1 1 1 DT C3' C 13 77.31 0.104 . 1 . . . . . . . . 4746 1
17 . 1 1 1 1 DT C4' C 13 88.25 0.081 . 1 . . . . . . . . 4746 1
18 . 1 1 1 1 DT C5' C 13 63.16 0.124 . 1 . . . . . . . . 4746 1
19 . 1 1 2 2 DT H6 H 1 7.22 0.023 . 1 . . . . . . . . 4746 1
20 . 1 1 2 2 DT H71 H 1 0.72 0.025 . 1 . . . . . . . . 4746 1
21 . 1 1 2 2 DT H72 H 1 0.72 0.025 . 1 . . . . . . . . 4746 1
22 . 1 1 2 2 DT H73 H 1 0.72 0.025 . 1 . . . . . . . . 4746 1
23 . 1 1 2 2 DT C6 C 13 139.13 0.110 . 1 . . . . . . . . 4746 1
24 . 1 1 2 2 DT C7 C 13 13.52 0.066 . 1 . . . . . . . . 4746 1
25 . 1 1 2 2 DT H1' H 1 6.31 0.023 . 1 . . . . . . . . 4746 1
26 . 1 1 2 2 DT H2' H 1 2.53 0.026 . 1 . . . . . . . . 4746 1
27 . 1 1 2 2 DT H2'' H 1 2.80 0.032 . 1 . . . . . . . . 4746 1
28 . 1 1 2 2 DT H3' H 1 4.99 0.024 . 1 . . . . . . . . 4746 1
29 . 1 1 2 2 DT H4' H 1 4.50 0.017 . 1 . . . . . . . . 4746 1
30 . 1 1 2 2 DT H5' H 1 4.15 0.029 . 1 . . . . . . . . 4746 1
31 . 1 1 2 2 DT H5'' H 1 4.15 0.029 . 1 . . . . . . . . 4746 1
32 . 1 1 2 2 DT C1' C 13 86.62 0.108 . 1 . . . . . . . . 4746 1
33 . 1 1 2 2 DT C2' C 13 40.37 0.191 . 1 . . . . . . . . 4746 1
34 . 1 1 2 2 DT C3' C 13 77.29 0.104 . 1 . . . . . . . . 4746 1
35 . 1 1 2 2 DT C4' C 13 86.86 0.133 . 1 . . . . . . . . 4746 1
36 . 1 1 2 2 DT C5' C 13 68.13 0.183 . 1 . . . . . . . . 4746 1
37 . 1 1 2 2 DT P P 31 -3.99 0.025 . 1 . . . . . . . . 4746 1
38 . 1 1 3 3 DG H1 H 1 12.11 0.027 . 1 . . . . . . . . 4746 1
39 . 1 1 3 3 DG H21 H 1 15.06 0.090 . 1 . . . . . . . . 4746 1
40 . 1 1 3 3 DG H22 H 1 13.09 0.096 . 1 . . . . . . . . 4746 1
41 . 1 1 3 3 DG H8 H 1 8.05 0.023 . 1 . . . . . . . . 4746 1
42 . 1 1 3 3 DG C8 C 13 137.39 0.199 . 1 . . . . . . . . 4746 1
43 . 1 1 3 3 DG H1' H 1 8.41 0.026 . 1 . . . . . . . . 4746 1
44 . 1 1 3 3 DG H2' H 1 4.48 0.037 . 1 . . . . . . . . 4746 1
45 . 1 1 3 3 DG H2'' H 1 4.97 0.041 . 1 . . . . . . . . 4746 1
46 . 1 1 3 3 DG H3' H 1 5.86 0.032 . 1 . . . . . . . . 4746 1
47 . 1 1 3 3 DG H4' H 1 5.76 0.020 . 1 . . . . . . . . 4746 1
48 . 1 1 3 3 DG H5' H 1 5.03 0.025 . 1 . . . . . . . . 4746 1
49 . 1 1 3 3 DG H5'' H 1 5.11 0.046 . 1 . . . . . . . . 4746 1
50 . 1 1 3 3 DG C1' C 13 87.73 0.133 . 1 . . . . . . . . 4746 1
51 . 1 1 3 3 DG C2' C 13 43.60 0.285 . 1 . . . . . . . . 4746 1
52 . 1 1 3 3 DG C3' C 13 76.09 0.130 . 1 . . . . . . . . 4746 1
53 . 1 1 3 3 DG C4' C 13 86.86 0.133 . 1 . . . . . . . . 4746 1
54 . 1 1 3 3 DG C5' C 13 68.13 0.183 . 1 . . . . . . . . 4746 1
55 . 1 1 3 3 DG P P 31 -2.94 0.030 . 1 . . . . . . . . 4746 1
56 . 1 1 4 4 DG H1 H 1 -2.91 0.045 . 1 . . . . . . . . 4746 1
57 . 1 1 4 4 DG H21 H 1 -26.86 0.325 . 1 . . . . . . . . 4746 1
58 . 1 1 4 4 DG H22 H 1 18.44 0.073 . 1 . . . . . . . . 4746 1
59 . 1 1 4 4 DG H8 H 1 7.54 0.026 . 1 . . . . . . . . 4746 1
60 . 1 1 4 4 DG C8 C 13 136.27 0.192 . 1 . . . . . . . . 4746 1
61 . 1 1 4 4 DG H1' H 1 11.89 0.033 . 1 . . . . . . . . 4746 1
62 . 1 1 4 4 DG H2' H 1 8.23 0.063 . 1 . . . . . . . . 4746 1
63 . 1 1 4 4 DG H2'' H 1 11.50 0.052 . 1 . . . . . . . . 4746 1
64 . 1 1 4 4 DG H3' H 1 6.23 0.030 . 1 . . . . . . . . 4746 1
65 . 1 1 4 4 DG H4' H 1 8.53 0.030 . 1 . . . . . . . . 4746 1
66 . 1 1 4 4 DG H5' H 1 5.79 0.030 . 1 . . . . . . . . 4746 1
67 . 1 1 4 4 DG H5'' H 1 6.17 0.027 . 1 . . . . . . . . 4746 1
68 . 1 1 4 4 DG C1' C 13 91.82 0.155 . 1 . . . . . . . . 4746 1
69 . 1 1 4 4 DG C2' C 13 49.00 0.133 . 1 . . . . . . . . 4746 1
70 . 1 1 4 4 DG C3' C 13 77.45 0.170 . 1 . . . . . . . . 4746 1
71 . 1 1 4 4 DG C4' C 13 90.64 0.173 . 1 . . . . . . . . 4746 1
72 . 1 1 4 4 DG C5' C 13 71.42 0.143 . 1 . . . . . . . . 4746 1
73 . 1 1 4 4 DG P P 31 -2.02 0.030 . 1 . . . . . . . . 4746 1
74 . 1 1 5 5 DC H41 H 1 1.07 0.030 . 1 . . . . . . . . 4746 1
75 . 1 1 5 5 DC H42 H 1 0.25 0.029 . 1 . . . . . . . . 4746 1
76 . 1 1 5 5 DC H5 H 1 0.34 0.033 . 1 . . . . . . . . 4746 1
77 . 1 1 5 5 DC H6 H 1 4.66 0.056 . 1 . . . . . . . . 4746 1
78 . 1 1 5 5 DC C5 C 13 89.65 0.193 . 1 . . . . . . . . 4746 1
79 . 1 1 5 5 DC C6 C 13 133.73 0.199 . 1 . . . . . . . . 4746 1
80 . 1 1 5 5 DC H2' H 1 -29.45 0.234 . 1 . . . . . . . . 4746 1
81 . 1 1 5 5 DC H2'' H 1 -20.82 0.500 . 1 . . . . . . . . 4746 1
82 . 1 1 5 5 DC H3' H 1 -0.48 0.053 . 1 . . . . . . . . 4746 1
83 . 1 1 5 5 DC H4' H 1 28.54 0.224 . 1 . . . . . . . . 4746 1
84 . 1 1 5 5 DC H5' H 1 11.19 0.040 . 1 . . . . . . . . 4746 1
85 . 1 1 5 5 DC H5'' H 1 15.96 0.037 . 1 . . . . . . . . 4746 1
86 . 1 1 5 5 DC C3' C 13 69.52 0.226 . 1 . . . . . . . . 4746 1
87 . 1 1 5 5 DC C5' C 13 71.72 0.192 . 1 . . . . . . . . 4746 1
88 . 1 1 5 5 DC P P 31 -1.71 0.045 . 1 . . . . . . . . 4746 1
89 . 1 1 6 6 DC H41 H 1 -0.26 0.035 . 1 . . . . . . . . 4746 1
90 . 1 1 6 6 DC H42 H 1 3.47 0.046 . 1 . . . . . . . . 4746 1
91 . 1 1 6 6 DC H5 H 1 -6.22 0.036 . 1 . . . . . . . . 4746 1
92 . 1 1 6 6 DC H6 H 1 -14.72 0.088 . 1 . . . . . . . . 4746 1
93 . 1 1 6 6 DC C5 C 13 84.55 0.189 . 1 . . . . . . . . 4746 1
94 . 1 1 6 6 DC H2' H 1 -3.58 0.215 . 1 . . . . . . . . 4746 1
95 . 1 1 6 6 DC H3' H 1 -7.37 0.040 . 1 . . . . . . . . 4746 1
96 . 1 1 6 6 DC H4' H 1 -38.59 0.658 . 1 . . . . . . . . 4746 1
97 . 1 1 6 6 DC H5' H 1 -18.35 0.067 . 1 . . . . . . . . 4746 1
98 . 1 1 6 6 DC H5'' H 1 -41.21 0.522 . 1 . . . . . . . . 4746 1
99 . 1 1 6 6 DC C3' C 13 66.41 0.144 . 1 . . . . . . . . 4746 1
100 . 1 1 6 6 DC P P 31 -14.20 0.045 . 1 . . . . . . . . 4746 1
101 . 1 1 7 7 DA H2 H 1 8.04 0.031 . 1 . . . . . . . . 4746 1
102 . 1 1 7 7 DA H8 H 1 6.32 0.032 . 1 . . . . . . . . 4746 1
103 . 1 1 7 7 DA C2 C 13 155.14 0.089 . 1 . . . . . . . . 4746 1
104 . 1 1 7 7 DA C8 C 13 140.57 0.133 . 1 . . . . . . . . 4746 1
105 . 1 1 7 7 DA H1' H 1 8.50 0.031 . 1 . . . . . . . . 4746 1
106 . 1 1 7 7 DA H2' H 1 2.48 0.027 . 1 . . . . . . . . 4746 1
107 . 1 1 7 7 DA H2'' H 1 3.57 0.020 . 1 . . . . . . . . 4746 1
108 . 1 1 7 7 DA H3' H 1 5.79 0.024 . 1 . . . . . . . . 4746 1
109 . 1 1 7 7 DA H4' H 1 9.13 0.052 . 1 . . . . . . . . 4746 1
110 . 1 1 7 7 DA H5' H 1 5.95 0.058 . 1 . . . . . . . . 4746 1
111 . 1 1 7 7 DA H5'' H 1 8.41 0.060 . 1 . . . . . . . . 4746 1
112 . 1 1 7 7 DA C1' C 13 87.56 0.157 . 1 . . . . . . . . 4746 1
113 . 1 1 7 7 DA C2' C 13 42.29 0.133 . 1 . . . . . . . . 4746 1
114 . 1 1 7 7 DA C3' C 13 83.26 0.100 . 1 . . . . . . . . 4746 1
115 . 1 1 7 7 DA C4' C 13 91.33 0.273 . 1 . . . . . . . . 4746 1
116 . 1 1 7 7 DA C5' C 13 70.96 0.199 . 1 . . . . . . . . 4746 1
117 . 1 1 7 7 DA P P 31 -8.80 0.045 . 1 . . . . . . . . 4746 1
118 . 1 1 8 8 DA H2 H 1 7.72 0.016 . 1 . . . . . . . . 4746 1
119 . 1 1 8 8 DA H8 H 1 8.20 0.024 . 1 . . . . . . . . 4746 1
120 . 1 1 8 8 DA C2 C 13 154.83 0.085 . 1 . . . . . . . . 4746 1
121 . 1 1 8 8 DA C8 C 13 141.86 0.127 . 1 . . . . . . . . 4746 1
122 . 1 1 8 8 DA H1' H 1 6.95 0.024 . 1 . . . . . . . . 4746 1
123 . 1 1 8 8 DA H2' H 1 2.79 0.029 . 1 . . . . . . . . 4746 1
124 . 1 1 8 8 DA H2'' H 1 3.04 0.034 . 1 . . . . . . . . 4746 1
125 . 1 1 8 8 DA H3' H 1 5.48 0.016 . 1 . . . . . . . . 4746 1
126 . 1 1 8 8 DA H4' H 1 5.60 0.018 . 1 . . . . . . . . 4746 1
127 . 1 1 8 8 DA H5' H 1 5.77 0.033 . 1 . . . . . . . . 4746 1
128 . 1 1 8 8 DA H5'' H 1 6.40 0.032 . 1 . . . . . . . . 4746 1
129 . 1 1 8 8 DA C1' C 13 85.30 0.188 . 1 . . . . . . . . 4746 1
130 . 1 1 8 8 DA C2' C 13 42.83 0.186 . 1 . . . . . . . . 4746 1
131 . 1 1 8 8 DA C3' C 13 73.49 0.080 . 1 . . . . . . . . 4746 1
132 . 1 1 8 8 DA C4' C 13 88.78 0.097 . 1 . . . . . . . . 4746 1
133 . 1 1 8 8 DA C5' C 13 68.93 0.199 . 1 . . . . . . . . 4746 1
134 . 1 1 8 8 DA P P 31 -2.62 0.030 . 1 . . . . . . . . 4746 1
stop_
save_
save_chemical_shift_set_2
_Assigned_chem_shift_list.Sf_category assigned_chemical_shifts
_Assigned_chem_shift_list.Sf_framecode chemical_shift_set_2
_Assigned_chem_shift_list.Entry_ID 4746
_Assigned_chem_shift_list.ID 2
_Assigned_chem_shift_list.Sample_condition_list_ID 1
_Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1
_Assigned_chem_shift_list.Chem_shift_reference_ID 1
_Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_ref_1
_Assigned_chem_shift_list.Chem_shift_1H_err .
_Assigned_chem_shift_list.Chem_shift_13C_err .
_Assigned_chem_shift_list.Chem_shift_15N_err .
_Assigned_chem_shift_list.Chem_shift_31P_err .
_Assigned_chem_shift_list.Chem_shift_2H_err .
_Assigned_chem_shift_list.Chem_shift_19F_err .
_Assigned_chem_shift_list.Error_derivation_method .
_Assigned_chem_shift_list.Details .
_Assigned_chem_shift_list.Text_data_format .
_Assigned_chem_shift_list.Text_data .
loop_
_Chem_shift_experiment.Experiment_ID
_Chem_shift_experiment.Experiment_name
_Chem_shift_experiment.Sample_ID
_Chem_shift_experiment.Sample_label
_Chem_shift_experiment.Sample_state
_Chem_shift_experiment.Entry_ID
_Chem_shift_experiment.Assigned_chem_shift_list_ID
. . 1 $sample_1 . 4746 2
stop_
loop_
_Atom_chem_shift.ID
_Atom_chem_shift.Assembly_atom_ID
_Atom_chem_shift.Entity_assembly_ID
_Atom_chem_shift.Entity_ID
_Atom_chem_shift.Comp_index_ID
_Atom_chem_shift.Seq_ID
_Atom_chem_shift.Comp_ID
_Atom_chem_shift.Atom_ID
_Atom_chem_shift.Atom_type
_Atom_chem_shift.Atom_isotope_number
_Atom_chem_shift.Val
_Atom_chem_shift.Val_err
_Atom_chem_shift.Assign_fig_of_merit
_Atom_chem_shift.Ambiguity_code
_Atom_chem_shift.Occupancy
_Atom_chem_shift.Resonance_ID
_Atom_chem_shift.Auth_entity_assembly_ID
_Atom_chem_shift.Auth_asym_ID
_Atom_chem_shift.Auth_seq_ID
_Atom_chem_shift.Auth_comp_ID
_Atom_chem_shift.Auth_atom_ID
_Atom_chem_shift.Details
_Atom_chem_shift.Entry_ID
_Atom_chem_shift.Assigned_chem_shift_list_ID
1 . 3 2 1 1 1GL C1 C 13 99.75 0.084 . 1 . . . . . . . . 4746 2
2 . 3 2 1 1 1GL H1 H 1 8.45 0.018 . 1 . . . . . . . . 4746 2
3 . 3 2 1 1 1GL C2 C 13 36.31 0.114 . 1 . . . . . . . . 4746 2
4 . 3 2 1 1 1GL H2A H 1 4.07 0.027 . 1 . . . . . . . . 4746 2
5 . 3 2 1 1 1GL H2E H 1 4.42 0.022 . 1 . . . . . . . . 4746 2
6 . 3 2 1 1 1GL C3 C 13 71.04 0.138 . 1 . . . . . . . . 4746 2
7 . 3 2 1 1 1GL H3 H 1 7.11 0.025 . 1 . . . . . . . . 4746 2
8 . 3 2 1 1 1GL C4 C 13 86.04 0.090 . 1 . . . . . . . . 4746 2
9 . 3 2 1 1 1GL H4 H 1 5.43 0.019 . 1 . . . . . . . . 4746 2
10 . 3 2 1 1 1GL CME C 13 65.69 0.080 . 1 . . . . . . . . 4746 2
11 . 3 2 1 1 1GL HM4 H 1 4.76 0.013 . 1 . . . . . . . . 4746 2
12 . 3 2 1 1 1GL C5 C 13 72.84 0.144 . 1 . . . . . . . . 4746 2
13 . 3 2 1 1 1GL H5 H 1 7.31 0.028 . 1 . . . . . . . . 4746 2
14 . 3 2 1 1 1GL C6 C 13 21.50 0.107 . 1 . . . . . . . . 4746 2
15 . 3 2 1 1 1GL HM6 H 1 3.21 0.022 . 1 . . . . . . . . 4746 2
16 . 3 2 2 2 2GL C1 C 13 112.40 0.181 . 1 . . . . . . . . 4746 2
17 . 3 2 2 2 2GL H1 H 1 18.13 0.041 . 1 . . . . . . . . 4746 2
18 . 3 2 2 2 2GL C2 C 13 44.61 0.134 . 1 . . . . . . . . 4746 2
19 . 3 2 2 2 2GL H2A H 1 10.49 0.030 . 1 . . . . . . . . 4746 2
20 . 3 2 2 2 2GL H2E H 1 10.64 0.042 . 1 . . . . . . . . 4746 2
21 . 3 2 2 2 2GL C3 C 13 76.68 0.185 . 1 . . . . . . . . 4746 2
22 . 3 2 2 2 2GL H3 H 1 9.77 0.033 . 1 . . . . . . . . 4746 2
23 . 3 2 2 2 2GL C4 C 13 76.79 0.073 . 1 . . . . . . . . 4746 2
24 . 3 2 2 2 2GL H4 H 1 9.90 0.018 . 1 . . . . . . . . 4746 2
25 . 3 2 2 2 2GL CME C 13 27.54 0.082 . 1 . . . . . . . . 4746 2
26 . 3 2 2 2 2GL HM4 H 1 6.46 0.017 . 1 . . . . . . . . 4746 2
27 . 3 2 2 2 2GL C5 C 13 80.49 0.129 . 1 . . . . . . . . 4746 2
28 . 3 2 2 2 2GL H5 H 1 11.20 0.031 . 1 . . . . . . . . 4746 2
29 . 3 2 2 2 2GL C6 C 13 25.97 0.106 . 1 . . . . . . . . 4746 2
30 . 3 2 2 2 2GL HM6 H 1 7.48 0.024 . 1 . . . . . . . . 4746 2
31 . 3 2 3 3 DXB H2 H 1 -59.28 0.375 . 1 . . . . . . . . 4746 2
32 . 3 2 3 3 DXB H3 H 1 -19.06 0.135 . 1 . . . . . . . . 4746 2
33 . 3 2 3 3 DXB H4A H 1 -8.82 0.111 . 1 . . . . . . . . 4746 2
34 . 3 2 3 3 DXB H4E H 1 -1.41 0.066 . 1 . . . . . . . . 4746 2
35 . 3 2 3 3 DXB H5 H 1 32.16 0.057 . 1 . . . . . . . . 4746 2
36 . 3 2 3 3 DXB CC7 C 13 36.67 0.331 . 1 . . . . . . . . 4746 2
37 . 3 2 3 3 DXB HM7 H 1 26.93 0.084 . 1 . . . . . . . . 4746 2
38 . 3 2 3 3 DXB H10 H 1 15.25 0.074 . 1 . . . . . . . . 4746 2
39 . 3 2 3 3 DXB C1S C 13 118.15 0.227 . 1 . . . . . . . . 4746 2
40 . 3 2 3 3 DXB HS1 H 1 -11.45 0.056 . 1 . . . . . . . . 4746 2
41 . 3 2 3 3 DXB CME C 13 51.55 0.111 . 1 . . . . . . . . 4746 2
42 . 3 2 3 3 DXB HM1 H 1 -5.60 0.028 . 1 . . . . . . . . 4746 2
43 . 3 2 3 3 DXB C3S C 13 74.50 0.098 . 1 . . . . . . . . 4746 2
44 . 3 2 3 3 DXB HS3 H 1 -3.21 0.024 . 1 . . . . . . . . 4746 2
45 . 3 2 3 3 DXB C4S C 13 65.69 0.139 . 1 . . . . . . . . 4746 2
46 . 3 2 3 3 DXB HS4 H 1 -1.69 0.033 . 1 . . . . . . . . 4746 2
47 . 3 2 3 3 DXB C5S C 13 16.72 0.107 . 1 . . . . . . . . 4746 2
48 . 3 2 3 3 DXB HM5 H 1 -3.16 0.021 . 1 . . . . . . . . 4746 2
49 . 3 2 4 4 1AR C1 C 13 102.98 0.125 . 1 . . . . . . . . 4746 2
50 . 3 2 4 4 1AR H1 H 1 14.84 0.027 . 1 . . . . . . . . 4746 2
51 . 3 2 4 4 1AR C2 C 13 51.90 0.097 . 1 . . . . . . . . 4746 2
52 . 3 2 4 4 1AR H2A H 1 6.98 0.031 . 1 . . . . . . . . 4746 2
53 . 3 2 4 4 1AR H2E H 1 6.90 0.024 . 1 . . . . . . . . 4746 2
54 . 3 2 4 4 1AR CC3 C 13 28.47 0.086 . 1 . . . . . . . . 4746 2
55 . 3 2 4 4 1AR HM3 H 1 6.03 0.020 . 1 . . . . . . . . 4746 2
56 . 3 2 4 4 1AR C4 C 13 87.58 0.124 . 1 . . . . . . . . 4746 2
57 . 3 2 4 4 1AR H4 H 1 9.29 0.025 . 1 . . . . . . . . 4746 2
58 . 3 2 4 4 1AR CME C 13 25.89 0.102 . 1 . . . . . . . . 4746 2
59 . 3 2 4 4 1AR HM4 H 1 4.78 0.009 . 1 . . . . . . . . 4746 2
60 . 3 2 4 4 1AR C5 C 13 76.14 0.172 . 1 . . . . . . . . 4746 2
61 . 3 2 4 4 1AR H5 H 1 12.05 0.032 . 1 . . . . . . . . 4746 2
62 . 3 2 4 4 1AR C6 C 13 27.73 0.150 . 1 . . . . . . . . 4746 2
63 . 3 2 4 4 1AR HM6 H 1 8.31 0.025 . 1 . . . . . . . . 4746 2
64 . 3 2 5 5 DDA H1 H 1 45.07 0.160 . 1 . . . . . . . . 4746 2
65 . 3 2 5 5 DDA C2 C 13 56.80 0.195 . 1 . . . . . . . . 4746 2
66 . 3 2 5 5 DDA H2A H 1 13.46 0.051 . 1 . . . . . . . . 4746 2
67 . 3 2 5 5 DDA H2E H 1 23.17 0.516 . 1 . . . . . . . . 4746 2
68 . 3 2 5 5 DDA C3 C 13 89.42 0.100 . 1 . . . . . . . . 4746 2
69 . 3 2 5 5 DDA H3 H 1 21.82 0.055 . 1 . . . . . . . . 4746 2
70 . 3 2 5 5 DDA C4 C 13 90.11 0.137 . 1 . . . . . . . . 4746 2
71 . 3 2 5 5 DDA H4 H 1 12.13 0.036 . 1 . . . . . . . . 4746 2
72 . 3 2 5 5 DDA HO4 H 1 14.63 0.045 . 1 . . . . . . . . 4746 2
73 . 3 2 5 5 DDA C5 C 13 88.35 0.100 . 1 . . . . . . . . 4746 2
74 . 3 2 5 5 DDA H5 H 1 22.68 0.058 . 1 . . . . . . . . 4746 2
75 . 3 2 5 5 DDA C6 C 13 29.64 0.114 . 1 . . . . . . . . 4746 2
76 . 3 2 5 5 DDA HM6 H 1 9.64 0.024 . 1 . . . . . . . . 4746 2
77 . 3 2 6 6 DDA C4 C 13 84.40 0.150 . 1 . . . . . . . . 4746 2
78 . 3 2 6 6 DDA H4 H 1 5.96 0.048 . 1 . . . . . . . . 4746 2
79 . 3 2 6 6 DDA C6 C 13 14.66 0.189 . 1 . . . . . . . . 4746 2
80 . 3 2 6 6 DDA HM6 H 1 -3.84 0.034 . 1 . . . . . . . . 4746 2
stop_
save_