data_36627 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36627 _Entry.Title ; Structure of Trioxacarcin A covalently bound to guanosine-2'-fluorinated d(AACCGGTT)2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-12-19 _Entry.Accession_date 2023-12-22 _Entry.Last_release_date 2023-12-22 _Entry.Original_release_date 2023-12-22 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 R. Gao R. Q. . . 36627 2 C. Cao C. . . . 36627 3 G. Tang G. L. . . 36627 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Base mismatch' . 36627 Complex . 36627 DNA . 36627 'DNA alkylation' . 36627 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36627 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 90 36627 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 1 . . 2025-12-15 . original BMRB . 36627 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 36621 "Structure of LL-D49194-alpha-1 covalently bound to guanosine-2'-fluorinated d(AACCGGTT)2" 36627 BMRB 36641 "Structure of guanosine-2''-fluorinated [d(AACCGGTT)]2" 36627 PDB 8XIC 'BMRB Entry Tracking System' 36627 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36627 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 39328742 _Citation.DOI 10.1021/jacsau.4c00611 _Citation.Full_citation . _Citation.Title ; Different DNA Binding and Damage Mode between Anticancer Antibiotics Trioxacarcin A and LL-D49194a1. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'JACS Au.' _Citation.Journal_name_full 'JACS Au' _Citation.Journal_volume 4 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2691-3704 _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 3641 _Citation.Page_last 3648 _Citation.Year 2024 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Ruo-Qin Gao R. Q. . . 36627 1 2 Xiao-Dong Hu X. D. . . 36627 1 3 Qiang Zhou Q. . . . 36627 1 4 Xian-Feng Hou X. F. . . 36627 1 5 Chunyang Cao C. . . . 36627 1 6 Gong-Li Tang G. L. . . 36627 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36627 _Assembly.ID 1 _Assembly.Name "Trioxacarcin A covalently bound to guanosine-2'-fluorinated d(AACCGGTT)2" _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 2 _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 11288.208 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . 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 entity_1_1 1 $entity_1 A A yes . . . A . . 36627 1 2 entity_1_2 1 $entity_1 B B . . . . A . . 36627 1 3 entity_JOC 2 $entity_JOC C,D A,B yes . . . . . . 36627 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 covalent sing . 1 entity_1_1 1 3D1 1 1 O3' . 1 entity_1_1 1 DA 2 2 P . . A 1 3D1 O3' . . A 2 DA P 36627 1 2 covalent sing . 1 entity_1_1 1 DC 4 4 O3' . 1 entity_1_1 1 GF2 5 5 P . . A 4 DC O3' . . A 5 GF2 P 36627 1 3 covalent sing . 1 entity_1_1 1 GF2 5 5 O3' . 1 entity_1_1 1 GF2 6 6 P . . A 5 GF2 O3' . . A 6 GF2 P 36627 1 4 covalent sing . 1 entity_1_1 1 GF2 6 6 O3' . 1 entity_1_1 1 DT 7 7 P . . A 6 GF2 O3' . . A 7 DT P 36627 1 5 covalent sing . 2 entity_1_1 1 3D1 1 1 O3' . 2 entity_1_1 1 DA 2 2 P . . B 9 3D1 O3' . . B 10 DA P 36627 1 6 covalent sing . 2 entity_1_1 1 DC 4 4 O3' . 2 entity_1_1 1 GF2 5 5 P . . B 12 DC O3' . . B 13 GF2 P 36627 1 7 covalent sing . 2 entity_1_1 1 GF2 5 5 O3' . 2 entity_1_1 1 GF2 6 6 P . . B 13 GF2 O3' . . B 14 GF2 P 36627 1 8 covalent sing . 2 entity_1_1 1 GF2 6 6 O3' . 2 entity_1_1 1 DT 7 7 P . . B 14 GF2 O3' . . B 15 DT P 36627 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 . DA 2 2 OP3 A 2 DA OP3 36627 1 2 . 1 . DC 4 4 HO3' A 4 DC HO3' 36627 1 3 . 1 . GF2 5 5 OP3 A 5 GF2 OP3 36627 1 4 . 1 . GF2 6 6 OP3 A 6 GF2 OP3 36627 1 5 . 1 . DT 7 7 OP3 A 7 DT OP3 36627 1 6 . 2 . DA 2 2 OP3 B 10 DA OP3 36627 1 7 . 2 . DC 4 4 HO3' B 12 DC HO3' 36627 1 8 . 2 . GF2 5 5 OP3 B 13 GF2 OP3 36627 1 9 . 2 . GF2 6 6 OP3 B 14 GF2 OP3 36627 1 10 . 2 . DT 7 7 OP3 B 15 DT OP3 36627 1 stop_ loop_ _Chem_comp_assembly.Assembly_chem_comp_ID _Chem_comp_assembly.Entity_assembly_ID _Chem_comp_assembly.Entity_ID _Chem_comp_assembly.Comp_index_ID _Chem_comp_assembly.Comp_ID _Chem_comp_assembly.Seq_ID _Chem_comp_assembly.Auth_entity_assembly_ID _Chem_comp_assembly.Auth_asym_ID _Chem_comp_assembly.Auth_seq_ID _Chem_comp_assembly.Auth_comp_ID _Chem_comp_assembly.Auth_variant_ID _Chem_comp_assembly.Sequence_linking _Chem_comp_assembly.Cis_residue _Chem_comp_assembly.NEF_index _Chem_comp_assembly.Entry_ID _Chem_comp_assembly.Assembly_ID . 1 1 1 3D1 1 . A 1 3D1 . start . . 36627 1 . 1 1 2 DA 2 . A 2 DA . middle . . 36627 1 . 1 1 3 DC 3 . A 3 DC . middle . . 36627 1 . 1 1 4 DC 4 . A 4 DC . middle . . 36627 1 . 1 1 5 GF2 5 . A 5 GF2 . middle . . 36627 1 . 1 1 6 GF2 6 . A 6 GF2 . middle . . 36627 1 . 1 1 7 DT 7 . A 7 DT . middle . . 36627 1 . 1 1 8 DT 8 . A 8 DT . end . . 36627 1 . 2 1 1 3D1 1 . B 9 3D1 . start . . 36627 1 . 2 1 2 DA 2 . B 10 DA . middle . . 36627 1 . 2 1 3 DC 3 . B 11 DC . middle . . 36627 1 . 2 1 4 DC 4 . B 12 DC . middle . . 36627 1 . 2 1 5 GF2 5 . B 13 GF2 . middle . . 36627 1 . 2 1 6 GF2 6 . B 14 GF2 . middle . . 36627 1 . 2 1 7 DT 7 . B 15 DT . middle . . 36627 1 . 2 1 8 DT 8 . B 16 DT . end . . 36627 1 . 3 2 1 JOC 1 . A 101 JOC . . . . 36627 1 . 3 2 2 JOC 2 . B 101 JOC . . . . 36627 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36627 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name "DNA (5'-D(*AP*AP*CP*CP*2''F-GP*2''F-GP*TP*T)-3')" _Entity.Type polymer _Entity.Polymer_common_type DNA _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XACCXXTT ; _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 yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 8 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2382.619 _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 1 3D1 $chem_comp_3D1 36627 1 2 2 DA . 36627 1 3 3 DC . 36627 1 4 4 DC . 36627 1 5 5 GF2 $chem_comp_GF2 36627 1 6 6 GF2 $chem_comp_GF2 36627 1 7 7 DT . 36627 1 8 8 DT . 36627 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 . 3D1 1 1 36627 1 . DA 2 2 36627 1 . DC 3 3 36627 1 . DC 4 4 36627 1 . GF2 5 5 36627 1 . GF2 6 6 36627 1 . DT 7 7 36627 1 . DT 8 8 36627 1 stop_ save_ save_entity_JOC _Entity.Sf_category entity _Entity.Sf_framecode entity_JOC _Entity.Entry_ID 36627 _Entity.ID 2 _Entity.BMRB_code JOC _Entity.Name 'Trioxacarcin A, bound form' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID JOC _Entity.Nonpolymer_comp_label $chem_comp_JOC _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 878.866 _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 . JOC $chem_comp_JOC 36627 2 2 . JOC $chem_comp_JOC 36627 2 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 36627 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 2853804 'no natural source' . 'DNA molecule' . . . . . . . . . . . . . . . . . . . . 36627 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 36627 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' unidentified . . . . . . . . . . . . . . . 36627 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_JOC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_JOC _Chem_comp.Entry_ID 36627 _Chem_comp.ID JOC _Chem_comp.Provenance . _Chem_comp.Name 'Trioxacarcin A, bound form' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code JOC _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag no _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 . _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula 'C42 H54 O20' _Chem_comp.Formula_weight 878.866 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . 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 O44 . O44 . . O . . N . . . . . no . . . . . . . . . . . . . . 175 . 36627 JOC C48 . C48 . . C . . N . . . . . no . . . . . . . . . . . . . . 176 . 36627 JOC C47 . C47 . . C . . N . . . . . no . . . . . . . . . . . . . . 177 . 36627 JOC C44 . C44 . . C . . S . . . . . no . . . . . . . . . . . . . . 178 . 36627 JOC O43 . O43 . . O . . N . . . . . no . . . . . . . . . . . . . . 179 . 36627 JOC C43 . C43 . . C . . R . . . . . no . . . . . . . . . . . . . . 180 . 36627 JOC O42 . O42 . . O . . N . . . . . no . . . . . . . . . . . . . . 181 . 36627 JOC C42 . C42 . . C . . N . . . . . no . . . . . . . . . . . . . . 182 . 36627 JOC C45 . C45 . . C . . S . . . . . no . . . . . . . . . . . . . . 183 . 36627 JOC C46 . C46 . . C . . N . . . . . no . . . . . . . . . . . . . . 184 . 36627 JOC O41 . O41 . . O . . N . . . . . no . . . . . . . . . . . . . . 185 . 36627 JOC C41 . C41 . . C . . S . . . . . no . . . . . . . . . . . . . . 186 . 36627 JOC O11 . O11 . . O . . N . . . . . no . . . . . . . . . . . . . . 187 . 36627 JOC C13 . C13 . . C . . S . . . . . no . . . . . . . . . . . . . . 188 . 36627 JOC C14 . C14 . . C . . S . . . . . no . . . . . . . . . . . . . . 189 . 36627 JOC C17 . C17 . . C . . N . . . . . no . . . . . . . . . . . . . . 190 . 36627 JOC O12 . O12 . . O . . N . . . . . no . . . . . . . . . . . . . . 191 . 36627 JOC C15 . C15 . . C . . R . . . . . no . . . . . . . . . . . . . . 192 . 36627 JOC O8 . O8 . . O . . N . . . . . no . . . . . . . . . . . . . . 193 . 36627 JOC C12 . C12 . . C . . S . . . . . no . . . . . . . . . . . . . . 194 . 36627 JOC C16 . C16 . . C . . N . . . . . no . . . . . . . . . . . . . . 195 . 36627 JOC O9 . O9 . . O . . N . . . . . no . . . . . . . . . . . . . . 196 . 36627 JOC C33 . C33 . . C . . N . . . . . no . . . . . . . . . . . . . . 197 . 36627 JOC O10 . O10 . . O . . N . . . . . no . . . . . . . . . . . . . . 198 . 36627 JOC C32 . C32 . . C . . N . . . . . no . . . . . . . . . . . . . . 199 . 36627 JOC O7 . O7 . . O . . N . . . . . no . . . . . . . . . . . . . . 200 . 36627 JOC C11 . C11 . . C . . S . . . . . no . . . . . . . . . . . . . . 201 . 36627 JOC C7 . C7 . . C . . N . . . . . yes . . . . . . . . . . . . . . 202 . 36627 JOC C6 . C6 . . C . . N . . . . . yes . . . . . . . . . . . . . . 203 . 36627 JOC C31 . C31 . . C . . N . . . . . no . . . . . . . . . . . . . . 204 . 36627 JOC O6 . O6 . . O . . N . . . . . no . . . . . . . . . . . . . . 205 . 36627 JOC C8 . C8 . . C . . N . . . . . yes . . . . . . . . . . . . . . 206 . 36627 JOC C25 . C25 . . C . . N . . . . . yes . . . . . . . . . . . . . . 207 . 36627 JOC C26 . C26 . . C . . N . . . . . yes . . . . . . . . . . . . . . 208 . 36627 JOC C5 . C5 . . C . . N . . . . . yes . . . . . . . . . . . . . . 209 . 36627 JOC C10 . C10 . . C . . N . . . . . yes . . . . . . . . . . . . . . 210 . 36627 JOC O4 . O4 . . O . . N . . . . . no . . . . . . . . . . . . . . 211 . 36627 JOC C30 . C30 . . C . . N . . . . . no . . . . . . . . . . . . . . 212 . 36627 JOC C28 . C28 . . C . . N . . . . . yes . . . . . . . . . . . . . . 213 . 36627 JOC C27 . C27 . . C . . N . . . . . yes . . . . . . . . . . . . . . 214 . 36627 JOC C9 . C9 . . C . . N . . . . . yes . . . . . . . . . . . . . . 215 . 36627 JOC O5 . O5 . . O . . N . . . . . no . . . . . . . . . . . . . . 216 . 36627 JOC C4 . C4 . . C . . S . . . . . no . . . . . . . . . . . . . . 217 . 36627 JOC C3 . C3 . . C . . N . . . . . no . . . . . . . . . . . . . . 218 . 36627 JOC C2 . C2 . . C . . S . . . . . no . . . . . . . . . . . . . . 219 . 36627 JOC O2 . O2 . . O . . N . . . . . no . . . . . . . . . . . . . . 220 . 36627 JOC C1 . C1 . . C . . N . . . . . no . . . . . . . . . . . . . . 221 . 36627 JOC O3 . O3 . . O . . N . . . . . no . . . . . . . . . . . . . . 222 . 36627 JOC O1 . O1 . . O . . N . . . . . no . . . . . . . . . . . . . . 223 . 36627 JOC C1' . C1' . . C . . R . . . . . no . . . . . . . . . . . . . . 224 . 36627 JOC O1' . O1' . . O . . N . . . . . no . . . . . . . . . . . . . . 225 . 36627 JOC C5' . C5' . . C . . S . . . . . no . . . . . . . . . . . . . . 226 . 36627 JOC C9' . C9' . . C . . N . . . . . no . . . . . . . . . . . . . . 227 . 36627 JOC C4' . C4' . . C . . R . . . . . no . . . . . . . . . . . . . . 228 . 36627 JOC C3' . C3' . . C . . R . . . . . no . . . . . . . . . . . . . . 229 . 36627 JOC O2' . O2' . . O . . N . . . . . no . . . . . . . . . . . . . . 230 . 36627 JOC C8' . C8' . . C . . N . . . . . no . . . . . . . . . . . . . . 231 . 36627 JOC C2' . C2' . . C . . N . . . . . no . . . . . . . . . . . . . . 232 . 36627 JOC O3' . O3' . . O . . N . . . . . no . . . . . . . . . . . . . . 233 . 36627 JOC C6' . C6' . . C . . N . . . . . no . . . . . . . . . . . . . . 234 . 36627 JOC O4' . O4' . . O . . N . . . . . no . . . . . . . . . . . . . . 235 . 36627 JOC C7' . C7' . . C . . N . . . . . no . . . . . . . . . . . . . . 236 . 36627 JOC H47 . H47 . . H . . N . . . . . no . . . . . . . . . . . . . . 237 . 36627 JOC H47A . H47A . . H . . N . . . . . no . . . . . . . . . . . . . . 238 . 36627 JOC H47B . H47B . . H . . N . . . . . no . . . . . . . . . . . . . . 239 . 36627 JOC HO43 . HO43 . . H . . N . . . . . no . . . . . . . . . . . . . . 240 . 36627 JOC H43 . H43 . . H . . N . . . . . no . . . . . . . . . . . . . . 241 . 36627 JOC HO42 . HO42 . . H . . N . . . . . no . . . . . . . . . . . . . . 242 . 36627 JOC H42 . H42 . . H . . N . . . . . no . . . . . . . . . . . . . . 243 . 36627 JOC H42A . H42A . . H . . N . . . . . no . . . . . . . . . . . . . . 244 . 36627 JOC H45 . H45 . . H . . N . . . . . no . . . . . . . . . . . . . . 245 . 36627 JOC H46A . H46A . . H . . N . . . . . no . . . . . . . . . . . . . . 246 . 36627 JOC H46B . H46B . . H . . N . . . . . no . . . . . . . . . . . . . . 247 . 36627 JOC H46 . H46 . . H . . N . . . . . no . . . . . . . . . . . . . . 248 . 36627 JOC H41 . H41 . . H . . N . . . . . no . . . . . . . . . . . . . . 249 . 36627 JOC H1 . H1 . . H . . N . . . . . no . . . . . . . . . . . . . . 250 . 36627 JOC H17 . H17 . . H . . N . . . . . no . . . . . . . . . . . . . . 251 . 36627 JOC H17A . H17A . . H . . N . . . . . no . . . . . . . . . . . . . . 252 . 36627 JOC HCG . HCG . . H . . N . . . . . no . . . . . . . . . . . . . . 253 . 36627 JOC H12 . H12 . . H . . N . . . . . no . . . . . . . . . . . . . . 254 . 36627 JOC H16 . H16 . . H . . N . . . . . no . . . . . . . . . . . . . . 255 . 36627 JOC H33A . H33A . . H . . N . . . . . no . . . . . . . . . . . . . . 256 . 36627 JOC H33B . H33B . . H . . N . . . . . no . . . . . . . . . . . . . . 257 . 36627 JOC H33 . H33 . . H . . N . . . . . no . . . . . . . . . . . . . . 258 . 36627 JOC H32 . H32 . . H . . N . . . . . no . . . . . . . . . . . . . . 259 . 36627 JOC H32A . H32A . . H . . N . . . . . no . . . . . . . . . . . . . . 260 . 36627 JOC H32B . H32B . . H . . N . . . . . no . . . . . . . . . . . . . . 261 . 36627 JOC H11 . H11 . . H . . N . . . . . no . . . . . . . . . . . . . . 262 . 36627 JOC H31A . H31A . . H . . N . . . . . no . . . . . . . . . . . . . . 263 . 36627 JOC H31B . H31B . . H . . N . . . . . no . . . . . . . . . . . . . . 264 . 36627 JOC H31 . H31 . . H . . N . . . . . no . . . . . . . . . . . . . . 265 . 36627 JOC H5 . H5 . . H . . N . . . . . no . . . . . . . . . . . . . . 266 . 36627 JOC H30A . H30A . . H . . N . . . . . no . . . . . . . . . . . . . . 267 . 36627 JOC H30B . H30B . . H . . N . . . . . no . . . . . . . . . . . . . . 268 . 36627 JOC H30 . H30 . . H . . N . . . . . no . . . . . . . . . . . . . . 269 . 36627 JOC HO5 . HO5 . . H . . N . . . . . no . . . . . . . . . . . . . . 270 . 36627 JOC H4 . H4 . . H . . N . . . . . no . . . . . . . . . . . . . . 271 . 36627 JOC H3A . H3A . . H . . N . . . . . no . . . . . . . . . . . . . . 272 . 36627 JOC H3 . H3 . . H . . N . . . . . no . . . . . . . . . . . . . . 273 . 36627 JOC H2 . H2 . . H . . N . . . . . no . . . . . . . . . . . . . . 274 . 36627 JOC HO2 . HO2 . . H . . N . . . . . no . . . . . . . . . . . . . . 275 . 36627 JOC H1' . H1' . . H . . N . . . . . no . . . . . . . . . . . . . . 276 . 36627 JOC H5' . H5' . . H . . N . . . . . no . . . . . . . . . . . . . . 277 . 36627 JOC H9'B . H9'B . . H . . N . . . . . no . . . . . . . . . . . . . . 278 . 36627 JOC H9' . H9' . . H . . N . . . . . no . . . . . . . . . . . . . . 279 . 36627 JOC H9'A . H9'A . . H . . N . . . . . no . . . . . . . . . . . . . . 280 . 36627 JOC H4' . H4' . . H . . N . . . . . no . . . . . . . . . . . . . . 281 . 36627 JOC HO2' . HO2' . . H . . N . . . . . no . . . . . . . . . . . . . . 282 . 36627 JOC H8' . H8' . . H . . N . . . . . no . . . . . . . . . . . . . . 283 . 36627 JOC H8'A . H8'A . . H . . N . . . . . no . . . . . . . . . . . . . . 284 . 36627 JOC H8'B . H8'B . . H . . N . . . . . no . . . . . . . . . . . . . . 285 . 36627 JOC H2' . H2' . . H . . N . . . . . no . . . . . . . . . . . . . . 286 . 36627 JOC H2'A . H2'A . . H . . N . . . . . no . . . . . . . . . . . . . . 287 . 36627 JOC H7' . H7' . . H . . N . . . . . no . . . . . . . . . . . . . . 288 . 36627 JOC H7'A . H7'A . . H . . N . . . . . no . . . . . . . . . . . . . . 289 . 36627 JOC H7'B . H7'B . . H . . N . . . . . no . . . . . . . . . . . . . . 290 . 36627 JOC 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 C32 O10 no N 183 . 36627 JOC 2 . sing C47 C48 no N 184 . 36627 JOC 3 . sing O42 C43 no N 185 . 36627 JOC 4 . sing O10 C16 no N 186 . 36627 JOC 5 . sing C43 C42 no N 187 . 36627 JOC 6 . sing C43 C44 no N 188 . 36627 JOC 7 . doub O44 C48 no N 189 . 36627 JOC 8 . sing C48 C44 no N 190 . 36627 JOC 9 . sing O12 C14 no N 191 . 36627 JOC 10 . sing C42 C41 no N 192 . 36627 JOC 11 . sing C17 C14 no N 193 . 36627 JOC 12 . sing C44 O43 no N 194 . 36627 JOC 13 . sing C44 C45 no N 195 . 36627 JOC 14 . sing C16 O9 no N 196 . 36627 JOC 15 . sing C16 C15 no N 197 . 36627 JOC 16 . sing C14 C15 no N 198 . 36627 JOC 17 . sing C14 C13 no N 199 . 36627 JOC 18 . sing O9 C33 no N 200 . 36627 JOC 19 . sing C45 O41 no N 201 . 36627 JOC 20 . sing C45 C46 no N 202 . 36627 JOC 21 . sing C41 O41 no N 203 . 36627 JOC 22 . sing C41 O11 no N 204 . 36627 JOC 23 . sing C15 O7 no N 205 . 36627 JOC 24 . sing C15 O8 no N 206 . 36627 JOC 25 . sing O11 C13 no N 207 . 36627 JOC 26 . sing C13 O6 no N 208 . 36627 JOC 27 . sing C13 C12 no N 209 . 36627 JOC 28 . doub O3 C1 no N 210 . 36627 JOC 29 . sing O6 C8 no N 211 . 36627 JOC 30 . sing O7 C11 no N 212 . 36627 JOC 31 . sing O8 C12 no N 213 . 36627 JOC 32 . sing O1' C5' no N 214 . 36627 JOC 33 . sing O1' C1' no N 215 . 36627 JOC 34 . sing C1 C2 no N 216 . 36627 JOC 35 . sing C1 C27 no N 217 . 36627 JOC 36 . sing C12 C11 no N 218 . 36627 JOC 37 . sing C5' C9' no N 219 . 36627 JOC 38 . sing C5' C4' no N 220 . 36627 JOC 39 . doub C8 C7 yes N 221 . 36627 JOC 40 . sing C8 C25 yes N 222 . 36627 JOC 41 . sing C2 O2 no N 223 . 36627 JOC 42 . sing C2 C3 no N 224 . 36627 JOC 43 . sing C11 C7 no N 225 . 36627 JOC 44 . sing C9 O5 no N 226 . 36627 JOC 45 . doub C9 C27 yes N 227 . 36627 JOC 46 . sing C9 C25 yes N 228 . 36627 JOC 47 . sing C7 C6 yes N 229 . 36627 JOC 48 . sing O1 C1' no N 230 . 36627 JOC 49 . sing O1 C4 no N 231 . 36627 JOC 50 . sing C27 C28 yes N 232 . 36627 JOC 51 . doub C25 C26 yes N 233 . 36627 JOC 52 . sing O2' C3' no N 234 . 36627 JOC 53 . sing C1' C2' no N 235 . 36627 JOC 54 . sing C6 C31 no N 236 . 36627 JOC 55 . doub C6 C5 yes N 237 . 36627 JOC 56 . sing C28 C4 no N 238 . 36627 JOC 57 . doub C28 C10 yes N 239 . 36627 JOC 58 . sing C7' C6' no N 240 . 36627 JOC 59 . sing C26 C5 yes N 241 . 36627 JOC 60 . sing C26 C10 yes N 242 . 36627 JOC 61 . sing C4' C3' no N 243 . 36627 JOC 62 . sing C4' O3' no N 244 . 36627 JOC 63 . sing C4 C3 no N 245 . 36627 JOC 64 . sing C10 O4 no N 246 . 36627 JOC 65 . sing C3' C2' no N 247 . 36627 JOC 66 . sing C3' C8' no N 248 . 36627 JOC 67 . sing C30 O4 no N 249 . 36627 JOC 68 . sing O3' C6' no N 250 . 36627 JOC 69 . doub C6' O4' no N 251 . 36627 JOC 70 . sing C47 H47 no N 252 . 36627 JOC 71 . sing C47 H47A no N 253 . 36627 JOC 72 . sing C47 H47B no N 254 . 36627 JOC 73 . sing O43 HO43 no N 255 . 36627 JOC 74 . sing C43 H43 no N 256 . 36627 JOC 75 . sing O42 HO42 no N 257 . 36627 JOC 76 . sing C42 H42 no N 258 . 36627 JOC 77 . sing C42 H42A no N 259 . 36627 JOC 78 . sing C45 H45 no N 260 . 36627 JOC 79 . sing C46 H46A no N 261 . 36627 JOC 80 . sing C46 H46B no N 262 . 36627 JOC 81 . sing C46 H46 no N 263 . 36627 JOC 82 . sing C41 H41 no N 264 . 36627 JOC 83 . sing C17 H1 no N 265 . 36627 JOC 84 . sing C17 H17 no N 266 . 36627 JOC 85 . sing C17 H17A no N 267 . 36627 JOC 86 . sing O12 HCG no N 268 . 36627 JOC 87 . sing C12 H12 no N 269 . 36627 JOC 88 . sing C16 H16 no N 270 . 36627 JOC 89 . sing C33 H33A no N 271 . 36627 JOC 90 . sing C33 H33B no N 272 . 36627 JOC 91 . sing C33 H33 no N 273 . 36627 JOC 92 . sing C32 H32 no N 274 . 36627 JOC 93 . sing C32 H32A no N 275 . 36627 JOC 94 . sing C32 H32B no N 276 . 36627 JOC 95 . sing C11 H11 no N 277 . 36627 JOC 96 . sing C31 H31A no N 278 . 36627 JOC 97 . sing C31 H31B no N 279 . 36627 JOC 98 . sing C31 H31 no N 280 . 36627 JOC 99 . sing C5 H5 no N 281 . 36627 JOC 100 . sing C30 H30A no N 282 . 36627 JOC 101 . sing C30 H30B no N 283 . 36627 JOC 102 . sing C30 H30 no N 284 . 36627 JOC 103 . sing O5 HO5 no N 285 . 36627 JOC 104 . sing C4 H4 no N 286 . 36627 JOC 105 . sing C3 H3A no N 287 . 36627 JOC 106 . sing C3 H3 no N 288 . 36627 JOC 107 . sing C2 H2 no N 289 . 36627 JOC 108 . sing O2 HO2 no N 290 . 36627 JOC 109 . sing C1' H1' no N 291 . 36627 JOC 110 . sing C5' H5' no N 292 . 36627 JOC 111 . sing C9' H9'B no N 293 . 36627 JOC 112 . sing C9' H9' no N 294 . 36627 JOC 113 . sing C9' H9'A no N 295 . 36627 JOC 114 . sing C4' H4' no N 296 . 36627 JOC 115 . sing O2' HO2' no N 297 . 36627 JOC 116 . sing C8' H8' no N 298 . 36627 JOC 117 . sing C8' H8'A no N 299 . 36627 JOC 118 . sing C8' H8'B no N 300 . 36627 JOC 119 . sing C2' H2' no N 301 . 36627 JOC 120 . sing C2' H2'A no N 302 . 36627 JOC 121 . sing C7' H7' no N 303 . 36627 JOC 122 . sing C7' H7'A no N 304 . 36627 JOC 123 . sing C7' H7'B no N 305 . 36627 JOC stop_ save_ save_chem_comp_3D1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_3D1 _Chem_comp.Entry_ID 36627 _Chem_comp.ID 3D1 _Chem_comp.Provenance PDB _Chem_comp.Name (2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-tetrahydro-2-(hydroxymethyl)furan-3-ol _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 3D1 _Chem_comp.PDB_code 3D1 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 3D1 _Chem_comp.Number_atoms_all 31 _Chem_comp.Number_atoms_nh 18 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1 _Chem_comp.Mon_nstd_flag no _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'-DEOXYADENOSINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H13 N5 O3' _Chem_comp.Formula_weight 251.242 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1S2G _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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 InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1 InChI InChI 1.03 36627 3D1 Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO)O3 SMILES_CANONICAL CACTVS 3.341 36627 3D1 Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO)O3 SMILES CACTVS 3.341 36627 3D1 OLXZPDWKRNYJJZ-RRKCRQDMSA-N InChIKey InChI 1.03 36627 3D1 c1nc(c2c(n1)n(cn2)C3CC(C(O3)CO)O)N SMILES 'OpenEye OEToolkits' 1.5.0 36627 3D1 c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 36627 3D1 n2c1c(ncnc1n(c2)C3OC(C(O)C3)CO)N SMILES ACDLabs 10.04 36627 3D1 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 (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 36627 3D1 2'-deoxyadenosine 'SYSTEMATIC NAME' ACDLabs 10.04 36627 3D1 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 O5' O5' O5' O5' . O . . N 0 . . . 1 N N . . . . -1.376 . -10.273 . -22.038 . 4.569 1.772 1.047 1 . 36627 3D1 C5' C5' C5' C5' . C . . N 0 . . . 1 N N . . . . -2.028 . -9.017 . -22.262 . 4.217 0.988 -0.094 2 . 36627 3D1 C4' C4' C4' C4' . C . . R 0 . . . 1 N N . . . . -2.338 . -8.253 . -20.946 . 3.184 -0.067 0.310 3 . 36627 3D1 O4' O4' O4' O4' . O . . N 0 . . . 1 N N . . . . -1.147 . -7.957 . -20.184 . 1.940 0.560 0.689 4 . 36627 3D1 C1' C1' C1' C1' . C . . R 0 . . . 1 N N . . . . -0.721 . -6.618 . -20.530 . 0.912 -0.437 0.559 5 . 36627 3D1 N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 0.371 . -6.662 . -21.829 . -0.339 0.191 0.126 6 . 36627 3D1 C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 0.788 . -5.643 . -22.680 . -1.604 -0.302 0.319 7 . 36627 3D1 N3 N3 N3 N3 . N . . N 0 . . . 1 Y N . . . . 0.397 . -4.324 . -22.647 . -2.110 -1.388 0.893 8 . 36627 3D1 C2 C2 C2 C2 . C . . N 0 . . . 1 Y N . . . . 0.994 . -3.586 . -23.634 . -3.411 -1.589 0.920 9 . 36627 3D1 N1 N1 N1 N1 . N . . N 0 . . . 1 Y N . . . . 1.887 . -4.047 . -24.579 . -4.271 -0.738 0.389 10 . 36627 3D1 C6 C6 C6 C6 . C . . N 0 . . . 1 Y N . . . . 2.255 . -5.410 . -24.567 . -3.858 0.376 -0.206 11 . 36627 3D1 N6 N6 N6 N6 . N . . N 0 . . . 1 N N . . . . 3.102 . -5.949 . -25.431 . -4.766 1.261 -0.761 12 . 36627 3D1 C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 1.698 . -6.248 . -23.590 . -2.477 0.634 -0.261 13 . 36627 3D1 N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 1.898 . -7.611 . -23.368 . -1.714 1.631 -0.768 14 . 36627 3D1 C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 1.121 . -7.799 . -22.352 . -0.459 1.377 -0.537 15 . 36627 3D1 C2' C2' C2' C2' . C . . N 0 . . . 1 N N . . . . -1.945 . -5.876 . -21.032 . 1.386 -1.447 -0.503 16 . 36627 3D1 C3' C3' C3' C3' . C . . S 0 . . . 1 N N . . . . -3.006 . -6.915 . -21.302 . 2.793 -0.943 -0.907 17 . 36627 3D1 O3' O3' O3' O3' . O . . N 0 . . . 1 N N . . . . -4.146 . -6.607 . -20.480 . 3.701 -2.035 -1.062 18 . 36627 3D1 H5' H5' H5' H5' . H . . N 0 . . . 1 N N . . . . -1.232 . -10.708 . -22.870 . 5.221 2.462 0.863 19 . 36627 3D1 H5'1 H5'1 H5'1 H5'1 . H . . N 0 . . . 0 N N . . . . -1.368 . -8.390 . -22.879 . 3.793 1.634 -0.863 20 . 36627 3D1 H5'2 H5'2 H5'2 H5'2 . H . . N 0 . . . 0 N N . . . . -2.987 . -9.225 . -22.759 . 5.107 0.494 -0.485 21 . 36627 3D1 H4' H4' H4' H4' . H . . N 0 . . . 1 N N . . . . -2.989 . -8.897 . -20.337 . 3.567 -0.684 1.123 22 . 36627 3D1 H1' H1' H1' H1' . H . . N 0 . . . 1 N N . . . . -0.253 . -6.146 . -19.654 . 0.762 -0.942 1.513 23 . 36627 3D1 H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . 0.740 . -2.537 . -23.677 . -3.790 -2.482 1.395 24 . 36627 3D1 HN61 HN61 HN61 HN61 . H . . N 0 . . . 0 N N . . . . 2.642 . -6.085 . -26.309 . -5.716 1.071 -0.717 25 . 36627 3D1 HN62 HN62 HN62 HN62 . H . . N 0 . . . 0 N N . . . . 3.884 . -5.339 . -25.556 . -4.452 2.070 -1.193 26 . 36627 3D1 H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 1.029 . -8.776 . -21.900 . 0.366 2.009 -0.829 27 . 36627 3D1 H2'1 H2'1 H2'1 H2'1 . H . . N 0 . . . 0 N N . . . . -2.295 . -5.159 . -20.275 . 1.447 -2.449 -0.077 28 . 36627 3D1 H2'2 H2'2 H2'2 H2'2 . H . . N 0 . . . 0 N N . . . . -1.712 . -5.306 . -21.943 . 0.716 -1.439 -1.364 29 . 36627 3D1 H3' H3' H3' H3' . H . . N 0 . . . 1 N N . . . . -3.371 . -6.949 . -22.339 . 2.745 -0.345 -1.817 30 . 36627 3D1 H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . -3.874 . -6.539 . -19.572 . 3.497 -2.612 -1.811 31 . 36627 3D1 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 O5' C5' N N 1 . 36627 3D1 2 . SING O5' H5' N N 2 . 36627 3D1 3 . SING C5' C4' N N 3 . 36627 3D1 4 . SING C5' H5'1 N N 4 . 36627 3D1 5 . SING C5' H5'2 N N 5 . 36627 3D1 6 . SING C4' O4' N N 6 . 36627 3D1 7 . SING C4' C3' N N 7 . 36627 3D1 8 . SING C4' H4' N N 8 . 36627 3D1 9 . SING O4' C1' N N 9 . 36627 3D1 10 . SING C1' N9 N N 10 . 36627 3D1 11 . SING C1' C2' N N 11 . 36627 3D1 12 . SING C1' H1' N N 12 . 36627 3D1 13 . SING N9 C4 Y N 13 . 36627 3D1 14 . SING N9 C8 Y N 14 . 36627 3D1 15 . DOUB C4 N3 Y N 15 . 36627 3D1 16 . SING C4 C5 Y N 16 . 36627 3D1 17 . SING N3 C2 Y N 17 . 36627 3D1 18 . DOUB C2 N1 Y N 18 . 36627 3D1 19 . SING C2 H2 N N 19 . 36627 3D1 20 . SING N1 C6 Y N 20 . 36627 3D1 21 . SING C6 N6 N N 21 . 36627 3D1 22 . DOUB C6 C5 Y N 22 . 36627 3D1 23 . SING N6 HN61 N N 23 . 36627 3D1 24 . SING N6 HN62 N N 24 . 36627 3D1 25 . SING C5 N7 Y N 25 . 36627 3D1 26 . DOUB N7 C8 Y N 26 . 36627 3D1 27 . SING C8 H8 N N 27 . 36627 3D1 28 . SING C2' C3' N N 28 . 36627 3D1 29 . SING C2' H2'1 N N 29 . 36627 3D1 30 . SING C2' H2'2 N N 30 . 36627 3D1 31 . SING C3' O3' N N 31 . 36627 3D1 32 . SING C3' H3' N N 32 . 36627 3D1 33 . SING O3' H1 N N 33 . 36627 3D1 stop_ save_ save_chem_comp_GF2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GF2 _Chem_comp.Entry_ID 36627 _Chem_comp.ID GF2 _Chem_comp.Provenance PDB _Chem_comp.Name "2'-deoxy-2'-fluoroguanosine 5'-(dihydrogen phosphate)" _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code GF2 _Chem_comp.PDB_code GF2 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code GF2 _Chem_comp.Number_atoms_all 37 _Chem_comp.Number_atoms_nh 24 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C10H13FN5O7P/c11-4-6(17)3(1-22-24(19,20)21)23-9(4)16-2-13-5-7(16)14-10(12)15-8(5)18/h2-4,6,9,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4-,6-,9-/m1/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID DG _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 'C10 H13 F N5 O7 P' _Chem_comp.Formula_weight 365.212 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2KWG _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _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 ; InChI=1S/C10H13FN5O7P/c11-4-6(17)3(1-22-24(19,20)21)23-9(4)16-2-13-5-7(16)14-10(12)15-8(5)18/h2-4,6,9,17H,1H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4-,6-,9-/m1/s1 ; InChI InChI 1.03 36627 GF2 NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3F SMILES_CANONICAL CACTVS 3.370 36627 GF2 NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3F SMILES CACTVS 3.370 36627 GF2 O=P(O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(F)C3O SMILES ACDLabs 12.01 36627 GF2 ZTDPJNQLNRZPCT-DXTOWSMRSA-N InChIKey InChI 1.03 36627 GF2 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)F)N=C(NC2=O)N SMILES 'OpenEye OEToolkits' 1.7.0 36627 GF2 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)F)N=C(NC2=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 36627 GF2 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'-deoxy-2'-fluoroguanosine 5'-(dihydrogen phosphate)" 'SYSTEMATIC NAME' ACDLabs 12.01 36627 GF2 '[(2R,3R,4R,5R)-5-(2-azanyl-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 36627 GF2 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 F F F F . F . . N 0 . . . 1 N N . . . . 7.796 . 6.027 . 31.627 . -1.141 -2.891 -0.423 1 . 36627 GF2 P P P P . P . . N 0 . . . 1 N N . . . . 1.839 . 9.212 . 31.145 . 5.130 0.916 0.312 2 . 36627 GF2 N1 N1 N1 N1 . N . . N 0 . . . 1 N N . . . . 4.432 . 0.666 . 32.495 . -5.558 0.676 0.446 3 . 36627 GF2 C2 C2 C2 C2 . C . . N 0 . . . 1 N N . . . . 5.640 . 1.262 . 32.636 . -4.923 -0.404 0.982 4 . 36627 GF2 N2 N2 N2 N2 . N . . N 0 . . . 1 N N . . . . 6.684 . 0.481 . 32.716 . -5.652 -1.317 1.702 5 . 36627 GF2 N3 N3 N3 N3 . N . . N 0 . . . 1 N N . . . . 5.844 . 2.577 . 32.662 . -3.632 -0.597 0.828 6 . 36627 GF2 C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 4.686 . 3.295 . 32.544 . -2.881 0.266 0.134 7 . 36627 GF2 C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 3.409 . 2.793 . 32.413 . -3.476 1.395 -0.441 8 . 36627 GF2 C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . 3.243 . 1.360 . 32.390 . -4.867 1.588 -0.272 9 . 36627 GF2 O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . 2.212 . 0.695 . 32.284 . -5.427 2.557 -0.756 10 . 36627 GF2 N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 2.485 . 3.843 . 32.312 . -2.497 2.086 -1.076 11 . 36627 GF2 C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 3.229 . 4.917 . 32.370 . -1.365 1.463 -0.928 12 . 36627 GF2 N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 4.572 . 4.667 . 32.522 . -1.553 0.332 -0.187 13 . 36627 GF2 C1' C1' C1' C1' . C . . R 0 . . . 1 N N . . . . 5.701 . 5.624 . 32.642 . -0.520 -0.635 0.194 14 . 36627 GF2 OP2 OP2 OP2 OP2 . O . . N 0 . . . 1 N N . . . . 2.201 . 10.350 . 30.259 . 6.264 -0.217 0.162 15 . 36627 GF2 C2' C2' C2' C2' . C . . R 0 . . . 1 N N . . . . 6.477 . 5.706 . 31.328 . -0.429 -1.766 -0.854 16 . 36627 GF2 OP1 OP1 OP1 OP1 . O . . N 0 . . . 1 N N . . . . 0.707 . 8.338 . 30.744 . 5.092 1.742 -0.915 17 . 36627 GF2 C3' C3' C3' C3' . C . . R 0 . . . 1 N N . . . . 5.744 . 6.833 . 30.589 . 1.081 -2.080 -0.937 18 . 36627 GF2 O3' O3' O3' O3' . O . . N 0 . . . 1 N N . . . . 6.512 . 7.413 . 29.545 . 1.334 -3.433 -0.551 19 . 36627 GF2 C4' C4' C4' C4' . C . . R 0 . . . 1 N N . . . . 5.516 . 7.774 . 31.781 . 1.724 -1.102 0.071 20 . 36627 GF2 O4' O4' O4' O4' . O . . N 0 . . . 1 N N . . . . 5.222 . 6.940 . 32.903 . 0.783 -0.012 0.179 21 . 36627 GF2 C5' C5' C5' C5' . C . . N 0 . . . 1 N N . . . . 4.428 . 8.835 . 31.553 . 3.066 -0.595 -0.461 22 . 36627 GF2 O5' O5' O5' O5' . O . . N 0 . . . 1 N N . . . . 3.141 . 8.272 . 31.330 . 3.698 0.215 0.532 23 . 36627 GF2 OP3 OP3 OP3 OP3 . O . . N 0 . . . 1 N Y . . . . 1.184 . 10.044 . 32.501 . 5.470 1.851 1.578 24 . 36627 GF2 HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 4.399 . -0.333 . 32.465 . -6.513 0.789 0.578 25 . 36627 GF2 HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 N N . . . . 7.599 . 0.876 . 32.794 . -6.605 -1.188 1.824 26 . 36627 GF2 HN2A HN2A HN2A HN2A . H . . N 0 . . . 0 N N . . . . 6.568 . -0.512 . 32.699 . -5.213 -2.091 2.089 27 . 36627 GF2 H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 2.823 . 5.915 . 32.304 . -0.419 1.791 -1.332 28 . 36627 GF2 H1' H1' H1' H1' . H . . N 0 . . . 1 N N . . . . 6.339 . 5.263 . 33.462 . -0.733 -1.046 1.181 29 . 36627 GF2 HOP2 HOP2 HOP2 HOP2 . H . . N 0 . . . 0 N N . . . . 1.620 . 10.364 . 29.507 . 6.345 -0.797 0.932 30 . 36627 GF2 H2' H2' H2' H2' . H . . N 0 . . . 1 N N . . . . 6.514 . 4.784 . 30.729 . -0.804 -1.424 -1.818 31 . 36627 GF2 H3' H3' H3' H3' . H . . N 0 . . . 1 N N . . . . 4.836 . 6.534 . 30.044 . 1.456 -1.893 -1.943 32 . 36627 GF2 HO3' HO3' HO3' HO3' . H . . N 0 . . . 0 N N . . . . 6.009 . 8.101 . 29.126 . 0.903 -4.090 -1.115 33 . 36627 GF2 H4' H4' H4' H4' . H . . N 0 . . . 1 N N . . . . 6.423 . 8.374 . 31.946 . 1.857 -1.586 1.038 34 . 36627 GF2 H5' H5' H5' H5' . H . . N 0 . . . 1 N N . . . . 4.376 . 9.474 . 32.447 . 3.707 -1.444 -0.698 35 . 36627 GF2 H5'A H5'A H5'A H5'A . H . . N 0 . . . 0 N N . . . . 4.704 . 9.428 . 30.669 . 2.900 -0.003 -1.361 36 . 36627 GF2 HOP3 HOP3 HOP3 HOP3 . H . . N 0 . . . 0 N Y . . . . 0.293 . 9.750 . 32.653 . 6.321 2.306 1.513 37 . 36627 GF2 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 P O5' N N 1 . 36627 GF2 2 . SING N1 C2 N N 2 . 36627 GF2 3 . DOUB C2 N3 N N 3 . 36627 GF2 4 . SING C2 N2 N N 4 . 36627 GF2 5 . SING C4 N3 N N 5 . 36627 GF2 6 . DOUB C5 C4 Y N 6 . 36627 GF2 7 . SING C6 N1 N N 7 . 36627 GF2 8 . SING C6 C5 N N 8 . 36627 GF2 9 . DOUB O6 C6 N N 9 . 36627 GF2 10 . SING N7 C5 Y N 10 . 36627 GF2 11 . DOUB N7 C8 Y N 11 . 36627 GF2 12 . SING C8 N9 Y N 12 . 36627 GF2 13 . SING N9 C4 Y N 13 . 36627 GF2 14 . SING N9 C1' N N 14 . 36627 GF2 15 . SING C1' O4' N N 15 . 36627 GF2 16 . SING OP2 P N N 16 . 36627 GF2 17 . SING C2' F N N 17 . 36627 GF2 18 . SING C2' C1' N N 18 . 36627 GF2 19 . DOUB OP1 P N N 19 . 36627 GF2 20 . SING C3' C2' N N 20 . 36627 GF2 21 . SING C3' C4' N N 21 . 36627 GF2 22 . SING O3' C3' N N 22 . 36627 GF2 23 . SING C4' O4' N N 23 . 36627 GF2 24 . SING C5' C4' N N 24 . 36627 GF2 25 . SING O5' C5' N N 25 . 36627 GF2 26 . SING P OP3 N N 26 . 36627 GF2 27 . SING N1 HN1 N N 27 . 36627 GF2 28 . SING N2 HN2 N N 28 . 36627 GF2 29 . SING N2 HN2A N N 29 . 36627 GF2 30 . SING C8 H8 N N 30 . 36627 GF2 31 . SING C1' H1' N N 31 . 36627 GF2 32 . SING OP2 HOP2 N N 32 . 36627 GF2 33 . SING C2' H2' N N 33 . 36627 GF2 34 . SING C3' H3' N N 34 . 36627 GF2 35 . SING O3' HO3' N N 35 . 36627 GF2 36 . SING C4' H4' N N 36 . 36627 GF2 37 . SING C5' H5' N N 37 . 36627 GF2 38 . SING C5' H5'A N N 38 . 36627 GF2 39 . SING OP3 HOP3 N N 39 . 36627 GF2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36627 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '2 mM DNA-TXN, 10 mM sodium phosphate, 20 mM sodium chloride, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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-TXN 'natural abundance' 1 $assembly 1 $entity_1 . DNA 2 . . mM . . . . 36627 1 2 'sodium chloride' 'natural abundance' . . . . . salt 20 . . mM . . . . 36627 1 3 'sodium phosphate' 'natural abundance' . . . . . buffer 10 . . mM . . . . 36627 1 4 H2O 'natural abundance' . . . . . solvent 90.0 . . % . . . . 36627 1 5 D2O [U-2H] . . . . . solvent 10.0 . . % . . . . 36627 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 36627 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 'ionic strength' 44.4 . mM 36627 1 pH 7.2 . pH 36627 1 pressure 1 . atm 36627 1 temperature 293 . K 36627 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36627 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Woonghee Lee,* Marco Tonelli, and John L. Markley*' . . 36627 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36627 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36627 _Software.ID 2 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 36627 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36627 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36627 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 36627 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 36627 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36627 _Software.ID 4 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Woonghee Lee,* Marco Tonelli, and John L. Markley*' . . 36627 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 36627 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 36627 _Software.ID 5 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Woonghee Lee,* Marco Tonelli, and John L. Markley*' . . 36627 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36627 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 36627 _Software.ID 6 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 36627 6 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 36627 6 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 36627 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model 'Direct Drive' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list_1 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list_1 _NMR_spectrometer_list.Entry_ID 36627 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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_1 Agilent 'Direct Drive' . 800 . . . 36627 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 36627 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36627 1 2 '2D 1H-1H COSY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36627 1 3 '2D 1H-1H TOCSY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36627 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 36627 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . 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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.78 internal direct 1.0 . . . . . 36627 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_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 36627 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_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 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36627 1 2 '2D 1H-1H COSY' 1 $sample_1 isotropic 36627 1 3 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 36627 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 3D1 H1' H 1 5.825 . . 1 . . . . A 1 3D1 H1' . 36627 1 2 . 1 . 1 1 1 3D1 H2 H 1 7.762 . . 1 . . . . A 1 3D1 H2 . 36627 1 3 . 1 . 1 1 1 3D1 H2'1 H 1 1.989 . . . . . . . A 1 3D1 H2'1 . 36627 1 4 . 1 . 1 1 1 3D1 H3' H 1 4.742 . . 1 . . . . A 1 3D1 H3' . 36627 1 5 . 1 . 1 1 1 3D1 H4' H 1 3.769 . . 1 . . . . A 1 3D1 H4' . 36627 1 6 . 1 . 1 1 1 3D1 H5'1 H 1 3.614 . . . . . . . A 1 3D1 H5'1 . 36627 1 7 . 1 . 1 1 1 3D1 H5'2 H 1 4.153 . . . . . . . A 1 3D1 H5'2 . 36627 1 8 . 1 . 1 1 1 3D1 H8 H 1 7.704 . . 1 . . . . A 1 3D1 H8 . 36627 1 9 . 1 . 1 2 2 DA H1' H 1 6.164 . . 1 . . . . A 2 DA H1' . 36627 1 10 . 1 . 1 2 2 DA H2 H 1 7.448 . . 1 . . . . A 2 DA H2 . 36627 1 11 . 1 . 1 2 2 DA H2' H 1 2.806 . . . . . . . A 2 DA H2' . 36627 1 12 . 1 . 1 2 2 DA H2'' H 1 2.497 . . . . . . . A 2 DA H2'' . 36627 1 13 . 1 . 1 2 2 DA H3' H 1 5.091 . . 1 . . . . A 2 DA H3' . 36627 1 14 . 1 . 1 2 2 DA H4' H 1 3.955 . . 1 . . . . A 2 DA H4' . 36627 1 15 . 1 . 1 2 2 DA H5' H 1 4.082 . . . . . . . A 2 DA H5' . 36627 1 16 . 1 . 1 2 2 DA H5'' H 1 4.427 . . . . . . . A 2 DA H5'' . 36627 1 17 . 1 . 1 2 2 DA H8 H 1 8.486 . . 1 . . . . A 2 DA H8 . 36627 1 18 . 1 . 1 3 3 DC H1' H 1 6.138 . . 1 . . . . A 3 DC H1' . 36627 1 19 . 1 . 1 3 3 DC H2' H 1 2.450 . . . . . . . A 3 DC H2' . 36627 1 20 . 1 . 1 3 3 DC H2'' H 1 2.285 . . . . . . . A 3 DC H2'' . 36627 1 21 . 1 . 1 3 3 DC H3' H 1 4.910 . . 1 . . . . A 3 DC H3' . 36627 1 22 . 1 . 1 3 3 DC H4' H 1 3.952 . . 1 . . . . A 3 DC H4' . 36627 1 23 . 1 . 1 3 3 DC H5 H 1 6.056 . . 1 . . . . A 3 DC H5 . 36627 1 24 . 1 . 1 3 3 DC H5' H 1 4.081 . . . . . . . A 3 DC H5' . 36627 1 25 . 1 . 1 3 3 DC H5'' H 1 4.428 . . . . . . . A 3 DC H5'' . 36627 1 26 . 1 . 1 3 3 DC H6 H 1 7.778 . . 1 . . . . A 3 DC H6 . 36627 1 27 . 1 . 1 3 3 DC H41 H 1 8.139 . . . . . . . A 3 DC H41 . 36627 1 28 . 1 . 1 3 3 DC H42 H 1 7.321 . . . . . . . A 3 DC H42 . 36627 1 29 . 1 . 1 4 4 DC H1' H 1 5.434 . . 1 . . . . A 4 DC H1' . 36627 1 30 . 1 . 1 4 4 DC H2' H 1 2.146 . . . . . . . A 4 DC H2' . 36627 1 31 . 1 . 1 4 4 DC H2'' H 1 2.474 . . . . . . . A 4 DC H2'' . 36627 1 32 . 1 . 1 4 4 DC H3' H 1 4.470 . . 1 . . . . A 4 DC H3' . 36627 1 33 . 1 . 1 4 4 DC H4' H 1 4.265 . . 1 . . . . A 4 DC H4' . 36627 1 34 . 1 . 1 4 4 DC H5 H 1 5.719 . . 1 . . . . A 4 DC H5 . 36627 1 35 . 1 . 1 4 4 DC H5' H 1 4.198 . . . . . . . A 4 DC H5' . 36627 1 36 . 1 . 1 4 4 DC H5'' H 1 4.121 . . . . . . . A 4 DC H5'' . 36627 1 37 . 1 . 1 4 4 DC H6 H 1 7.521 . . 1 . . . . A 4 DC H6 . 36627 1 38 . 1 . 1 4 4 DC H41 H 1 8.518 . . . . . . . A 4 DC H41 . 36627 1 39 . 1 . 1 4 4 DC H42 H 1 6.864 . . . . . . . A 4 DC H42 . 36627 1 40 . 1 . 1 5 5 GF2 H1' H 1 5.442 . . 1 . . . . A 5 GF2 H1' . 36627 1 41 . 1 . 1 5 5 GF2 H2' H 1 5.289 . . 1 . . . . A 5 GF2 H2' . 36627 1 42 . 1 . 1 5 5 GF2 H3' H 1 4.987 . . 1 . . . . A 5 GF2 H3' . 36627 1 43 . 1 . 1 5 5 GF2 H4' H 1 4.435 . . 1 . . . . A 5 GF2 H4' . 36627 1 44 . 1 . 1 5 5 GF2 H5' H 1 3.974 . . . . . . . A 5 GF2 H5' . 36627 1 45 . 1 . 1 5 5 GF2 H5'A H 1 4.019 . . . . . . . A 5 GF2 H5'A . 36627 1 46 . 1 . 1 5 5 GF2 H8 H 1 7.957 . . 1 . . . . A 5 GF2 H8 . 36627 1 47 . 1 . 1 5 5 GF2 HN1 H 1 13.448 . . 1 . . . . A 5 GF2 HN1 . 36627 1 48 . 1 . 1 6 6 GF2 H1' H 1 5.167 . . 1 . . . . A 6 GF2 H1' . 36627 1 49 . 1 . 1 6 6 GF2 H2' H 1 3.941 . . 1 . . . . A 6 GF2 H2' . 36627 1 50 . 1 . 1 6 6 GF2 HN2 H 1 3.941 . . 1 . . . . A 6 GF2 HN2 . 36627 1 51 . 1 . 1 6 6 GF2 HN2A H 1 3.941 . . 1 . . . . A 6 GF2 HN2A . 36627 1 52 . 1 . 1 6 6 GF2 H3M3 H 1 1.066 . . . . . . . A 6 GF2 H3M3 . 36627 1 53 . 1 . 1 6 6 GF2 H3O H 1 4.155 . . . . . . . A 6 GF2 H3O . 36627 1 54 . 1 . 1 6 6 GF2 H3' H 1 4.952 . . 1 . . . . A 6 GF2 H3' . 36627 1 55 . 1 . 1 6 6 GF2 H4' H 1 3.766 . . 1 . . . . A 6 GF2 H4' . 36627 1 56 . 1 . 1 6 6 GF2 H4M3 H 1 2.198 . . . . . . . A 6 GF2 H4M3 . 36627 1 57 . 1 . 1 6 6 GF2 H5' H 1 4.316 . . 2 . . . . A 6 GF2 H5' . 36627 1 58 . 1 . 1 6 6 GF2 H5'A H 1 4.316 . . 2 . . . . A 6 GF2 H5'A . 36627 1 59 . 1 . 1 6 6 GF2 H8 H 1 9.053 . . 1 . . . . A 6 GF2 H8 . 36627 1 60 . 1 . 1 6 6 GF2 H63 H 1 1.170 . . . . . . . A 6 GF2 H63 . 36627 1 61 . 1 . 1 6 6 GF2 HBL H 1 4.315 . . . . . . . A 6 GF2 HBL . 36627 1 62 . 1 . 1 6 6 GF2 HBN H 1 2.798 . . . . . . . A 6 GF2 HBN . 36627 1 63 . 1 . 1 6 6 GF2 HBP H 1 5.153 . . . . . . . A 6 GF2 HBP . 36627 1 64 . 1 . 1 6 6 GF2 HBR H 1 6.780 . . . . . . . A 6 GF2 HBR . 36627 1 65 . 1 . 1 6 6 GF2 HBS H 1 12.506 . . . . . . . A 6 GF2 HBS . 36627 1 66 . 1 . 1 6 6 GF2 HCD H 1 4.971 . . . . . . . A 6 GF2 HCD . 36627 1 67 . 1 . 1 6 6 GF2 HCK H 1 5.096 . . . . . . . A 6 GF2 HCK . 36627 1 68 . 1 . 1 6 6 GF2 HCQ H 1 3.764 . . . . . . . A 6 GF2 HCQ . 36627 1 69 . 1 . 1 6 6 GF2 HCS H 1 2.180 . . . . . . . A 6 GF2 HCS . 36627 1 70 . 1 . 1 6 6 GF2 HCT H 1 3.685 . . . . . . . A 6 GF2 HCT . 36627 1 71 . 1 . 1 6 6 GF2 HN1 H 1 13.604 . . 1 . . . . A 6 GF2 HN1 . 36627 1 72 . 1 . 1 7 7 DT H1' H 1 6.590 . . 1 . . . . A 7 DT H1' . 36627 1 73 . 1 . 1 7 7 DT H2' H 1 2.450 . . . . . . . A 7 DT H2' . 36627 1 74 . 1 . 1 7 7 DT H2'' H 1 2.424 . . . . . . . A 7 DT H2'' . 36627 1 75 . 1 . 1 7 7 DT H3' H 1 5.088 . . 1 . . . . A 7 DT H3' . 36627 1 76 . 1 . 1 7 7 DT H4' H 1 4.536 . . 1 . . . . A 7 DT H4' . 36627 1 77 . 1 . 1 7 7 DT H5' H 1 4.168 . . . . . . . A 7 DT H5' . 36627 1 78 . 1 . 1 7 7 DT H5'' H 1 4.258 . . . . . . . A 7 DT H5'' . 36627 1 79 . 1 . 1 7 7 DT H6 H 1 7.853 . . 1 . . . . A 7 DT H6 . 36627 1 80 . 1 . 1 7 7 DT H71 H 1 2.023 . . 1 . . . . A 7 DT H71 . 36627 1 81 . 1 . 1 7 7 DT H72 H 1 2.023 . . 1 . . . . A 7 DT H72 . 36627 1 82 . 1 . 1 7 7 DT H73 H 1 2.023 . . 1 . . . . A 7 DT H73 . 36627 1 83 . 1 . 1 8 8 DT H1' H 1 6.353 . . 1 . . . . A 8 DT H1' . 36627 1 84 . 1 . 1 8 8 DT H2' H 1 2.285 . . . . . . . A 8 DT H2' . 36627 1 85 . 1 . 1 8 8 DT H2'' H 1 2.375 . . . . . . . A 8 DT H2'' . 36627 1 86 . 1 . 1 8 8 DT H3' H 1 4.572 . . 1 . . . . A 8 DT H3' . 36627 1 87 . 1 . 1 8 8 DT H6 H 1 7.734 . . 1 . . . . A 8 DT H6 . 36627 1 88 . 1 . 1 8 8 DT H71 H 1 1.949 . . 1 . . . . A 8 DT H71 . 36627 1 89 . 1 . 1 8 8 DT H72 H 1 1.949 . . 1 . . . . A 8 DT H72 . 36627 1 90 . 1 . 1 8 8 DT H73 H 1 1.949 . . 1 . . . . A 8 DT H73 . 36627 1 stop_ save_