data_bmse001161 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001161 _Entry.Title ; 3-acetamido-5-(acetyl-methylamino)-2,4,6-triiodo-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide ; _Entry.Type 'metabolite/natural product' _Entry.Version_type original _Entry.Submission_date 2016-02-16 _Entry.Accession_date 2016-02-17 _Entry.Last_release_date 2016-02-17 _Entry.Original_release_date 2016-02-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.92 _Entry.Original_NMR_STAR_version 3.1.1.92 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution 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 Maria Nesterova M. . . bmse001161 2 Lawrence Clos L. J. II bmse001161 3 Christopher Stancic C. . . bmse001161 4 Mark Anderson M. E. . bmse001161 5 John Markley J. L. . bmse001161 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'National Magnetic Resonance Facility at Madison' NMRFAM bmse001161 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001161 spectral_peak_list 5 bmse001161 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 18 bmse001161 '1H chemical shifts' 16 bmse001161 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 . . 2016-02-17 . original BMRB . bmse001161 2 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001161 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001161 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.DOI 10.1093/nar/gkl1031 _Citation.PubMed_ID 17170002 _Citation.Title ; Database resources of the National Center for Biotechnology Information ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic Acids Research' _Citation.Journal_volume 35 _Citation.Journal_issue 'Database issue' _Citation.Journal_ISSN 0305-1048 _Citation.Page_first D1 _Citation.Page_last D2 _Citation.Year 2007 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 David Wheeler D. L. bmse001161 1 2 Tanya Barrett T. . bmse001161 1 3 Dennis Benson D. A. bmse001161 1 4 Stephen Bryant S. H. bmse001161 1 5 Kathi Canese K. . bmse001161 1 6 Vyacheslav Chetvenin V. . bmse001161 1 7 Deanna Church D. M. bmse001161 1 8 Michael DiCuccio M. . bmse001161 1 9 Ron Edgar R. . bmse001161 1 10 Scott Federhen S. . bmse001161 1 11 Lewis Geer L. Y. bmse001161 1 13 Yuri Kapustin Y. . bmse001161 1 14 Oleg Khovayko O. . bmse001161 1 15 David Landsman D. . bmse001161 1 16 David Lipman D. J. bmse001161 1 17 Thomas Madden T. L. bmse001161 1 18 Donna Maglott D. R. bmse001161 1 19 James Ostell J. . bmse001161 1 20 Vadim Miller V. . bmse001161 1 21 Kim Pruitt K. D. bmse001161 1 22 Gregory Schuler G. D. bmse001161 1 23 Edwin Sequeira E. . bmse001161 1 24 Steven Sherry S. T. bmse001161 1 25 Karl Sirotkin K. . bmse001161 1 26 Alexandre Souvorov A. . bmse001161 1 27 Grigory Starchenko G. . bmse001161 1 28 Roman Tatusov R. L. bmse001161 1 29 Tatiana Tatusova T. A. bmse001161 1 30 Lukas Wagner L. . bmse001161 1 31 Eugene Yaschenko E. . bmse001161 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001161 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.DOI 10.1007/s11306-012-0490-9 _Citation.PubMed_ID PMC3651530 _Citation.Title ; NMRbot: Python scripts enable high-throughput data collection on current Bruker BioSpin NMR spectrometers ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Metabolomics _Citation.Journal_name_full Metabolomics _Citation.Journal_volume 9 _Citation.Journal_issue 3 _Citation.Journal_ISSN 1573-3882 _Citation.Page_first 558 _Citation.Page_last 563 _Citation.Year 2013 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 Lawrence Clos L. J. II bmse001161 2 2 M Jofre M. F. . bmse001161 2 3 James Ellinger J. J. . bmse001161 2 4 William Westler W. M. . bmse001161 2 5 John Markley J. L. . bmse001161 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001161 _Assembly.ID 1 _Assembly.Name 3-acetamido-5-(acetyl-methylamino)-2,4,6-triiodo-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide _Assembly.Number_of_components 1 _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 3-acetamido-5-(acetyl-methylamino)-2,4,6-triiodo-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide 1 $entity_1 yes native no no bmse001161 1 stop_ loop_ _Atom.Assembly_atom_ID _Atom.Entity_assembly_ID _Atom.Entity_ID _Atom.Comp_index_ID _Atom.Seq_ID _Atom.Comp_ID _Atom.Atom_ID _Atom.Type_symbol _Atom.Entry_ID _Atom.Assembly_ID 1 1 1 1 1 BMET001161 I1 I bmse001161 1 2 1 1 1 1 BMET001161 I2 I bmse001161 1 3 1 1 1 1 BMET001161 I3 I bmse001161 1 4 1 1 1 1 BMET001161 O4 O bmse001161 1 5 1 1 1 1 BMET001161 O5 O bmse001161 1 6 1 1 1 1 BMET001161 O6 O bmse001161 1 7 1 1 1 1 BMET001161 O7 O bmse001161 1 8 1 1 1 1 BMET001161 O8 O bmse001161 1 9 1 1 1 1 BMET001161 O9 O bmse001161 1 10 1 1 1 1 BMET001161 O10 O bmse001161 1 11 1 1 1 1 BMET001161 O11 O bmse001161 1 12 1 1 1 1 BMET001161 N12 N bmse001161 1 13 1 1 1 1 BMET001161 N13 N bmse001161 1 14 1 1 1 1 BMET001161 N14 N bmse001161 1 15 1 1 1 1 BMET001161 C15 C bmse001161 1 16 1 1 1 1 BMET001161 C16 C bmse001161 1 17 1 1 1 1 BMET001161 C17 C bmse001161 1 18 1 1 1 1 BMET001161 C18 C bmse001161 1 19 1 1 1 1 BMET001161 C19 C bmse001161 1 20 1 1 1 1 BMET001161 C20 C bmse001161 1 21 1 1 1 1 BMET001161 C21 C bmse001161 1 22 1 1 1 1 BMET001161 C22 C bmse001161 1 23 1 1 1 1 BMET001161 C23 C bmse001161 1 24 1 1 1 1 BMET001161 C24 C bmse001161 1 25 1 1 1 1 BMET001161 C25 C bmse001161 1 26 1 1 1 1 BMET001161 C26 C bmse001161 1 27 1 1 1 1 BMET001161 C27 C bmse001161 1 28 1 1 1 1 BMET001161 C28 C bmse001161 1 29 1 1 1 1 BMET001161 C29 C bmse001161 1 30 1 1 1 1 BMET001161 C30 C bmse001161 1 31 1 1 1 1 BMET001161 C31 C bmse001161 1 32 1 1 1 1 BMET001161 C32 C bmse001161 1 33 1 1 1 1 BMET001161 H33 H bmse001161 1 34 1 1 1 1 BMET001161 H34 H bmse001161 1 35 1 1 1 1 BMET001161 H35 H bmse001161 1 36 1 1 1 1 BMET001161 H36 H bmse001161 1 37 1 1 1 1 BMET001161 H37 H bmse001161 1 38 1 1 1 1 BMET001161 H38 H bmse001161 1 39 1 1 1 1 BMET001161 H39 H bmse001161 1 40 1 1 1 1 BMET001161 H40 H bmse001161 1 41 1 1 1 1 BMET001161 H41 H bmse001161 1 42 1 1 1 1 BMET001161 H42 H bmse001161 1 43 1 1 1 1 BMET001161 H43 H bmse001161 1 44 1 1 1 1 BMET001161 H44 H bmse001161 1 45 1 1 1 1 BMET001161 H45 H bmse001161 1 46 1 1 1 1 BMET001161 H46 H bmse001161 1 47 1 1 1 1 BMET001161 H47 H bmse001161 1 48 1 1 1 1 BMET001161 H48 H bmse001161 1 49 1 1 1 1 BMET001161 H49 H bmse001161 1 50 1 1 1 1 BMET001161 H50 H bmse001161 1 51 1 1 1 1 BMET001161 H51 H bmse001161 1 52 1 1 1 1 BMET001161 H52 H bmse001161 1 53 1 1 1 1 BMET001161 H53 H bmse001161 1 54 1 1 1 1 BMET001161 H54 H bmse001161 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001161 _Entity.ID 1 _Entity.Name 3-acetamido-5-(acetyl-methylamino)-2,4,6-triiodo-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID BMET001161 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 789.09599 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 BMET001161 $chem_comp_1 bmse001161 1 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 bmse001161 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _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.Superkingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 na 'multiple natural sources' yes na na na na na bmse001161 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 bmse001161 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 'chemical synthesis' bmse001161 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse001161 _Chem_comp.ID BMET001161 _Chem_comp.Provenance BMRB _Chem_comp.Name 3-acetamido-5-(acetyl-methylamino)-2,4,6-triiodo-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001161 _Chem_comp.Initial_date 2016-02-16 _Chem_comp.Number_atoms_all 54 _Chem_comp.Number_atoms_nh 32 _Chem_comp.InChI_code ; InChI=1S/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30)/t7-,13-,15-,16-,18?/m1/s1 ; _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula C18H22I3N3O8 _Chem_comp.Formula_weight 789.09599 _Chem_comp.Formula_mono_iso_wt_nat 788.854108679 _Chem_comp.Formula_mono_iso_wt_13C 806.914495763 _Chem_comp.Formula_mono_iso_wt_15N 791.845213358 _Chem_comp.Formula_mono_iso_wt_13C_15N 809.905600441999 _Chem_comp.Image_file_name bmse001161.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001161.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID Metrizamide name bmse001161 BMET001161 stop_ 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 BAQCROVBDNBEEB-UBYUBLNFSA-N INCHI_KEY OpenBabel 2.3.2 bmse001161 BMET001161 BAQCROVBDNBEEB-UBYUBLNFSA-N INCHI_KEY PUBCHEM_IUPAC na bmse001161 BMET001161 BAQCROVBDNBEEB-UBYUBLNFSA-N INCHI_KEY RDKit 2015.09.2 bmse001161 BMET001161 CC(=O)NC1=C(C(=C(C(=C1I)C(=O)NC2C(C(C(OC2O)CO)O)O)I)N(C)C(=O)C)I SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001161 BMET001161 CC(=O)NC1=C(C(=C(C(=C1I)C(=O)N[C@@H]2[C@H]([C@@H]([C@H](OC2O)CO)O)O)I)N(C)C(=O)C)I SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001161 BMET001161 CC(=O)Nc1c(I)c(C(=O)NC2C(O)OC(CO)C(O)C2O)c(I)c(N(C)C(C)=O)c1I SMILES_CANONICAL RDKit 2015.09.2 bmse001161 BMET001161 CC(=O)Nc1c(I)c(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)c(I)c(N(C)C(C)=O)c1I SMILES_ISOMERIC RDKit 2015.09.2 bmse001161 BMET001161 Ic1c(C(=O)NC2C(O)C(O)C(CO)OC2O)c(I)c(NC(=O)C)c(I)c1N(C)C(=O)C SMILES RDKit 2015.09.2 bmse001161 BMET001161 ; InChI=1S/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30)/t7-,13-,15-,16-,18?/m1/s1 ; INCHI OpenBabel 2.3.2 bmse001161 BMET001161 ; InChI=1S/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30)/t7-,13-,15-,16-,18?/m1/s1 ; INCHI PUBCHEM_IUPAC na bmse001161 BMET001161 ; InChI=1S/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30)/t7-,13-,15-,16-,18?/m1/s1 ; INCHI RDKit 2015.09.2 bmse001161 BMET001161 ; InChI=1S/C18H22I3N3O8/c1-5(26)22-12-9(19)8(10(20)14(11(12)21)24(3)6(2)27)17(30)23-13-16(29)15(28)7(4-25)32-18(13)31/h7,13,15-16,18,25,28-29,31H,4H2,1-3H3,(H,22,26)(H,23,30)/t7-,13-,15-,16-,18-/m1/s1 ; INCHI ALATIS 1 bmse001161 BMET001161 OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)c1c(I)c(NC(=O)C)c(c(c1I)N(C(=O)C)C)I SMILES OpenBabel 2.3.2 bmse001161 BMET001161 OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)c1c(I)c(NC(=O)C)c(c(c1I)N(C(=O)C)C)I SMILES_CANONICAL OpenBabel 2.3.2 bmse001161 BMET001161 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 3-acetamido-5-(acetyl-methylamino)-2,4,6-triiodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001161 BMET001161 3-acetamido-5-(acetyl-methylamino)-2,4,6-triiodo-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001161 BMET001161 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-oxanyl]benzamide PUBCHEM_IUPAC_CAS_NAME na na bmse001161 BMET001161 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide PUBCHEM_IUPAC_NAME na na bmse001161 BMET001161 ; 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]benzamide ; PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001161 BMET001161 3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-methylol-tetrahydropyran-3-yl]benzamide PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001161 BMET001161 ; 3-acetamido-5-[ethanoyl(methyl)amino]-N-[(3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]-2,4,6-tris(iodanyl)benzamide ; PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001161 BMET001161 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID I1 I N 0 no 2.866 -1.56 1 bmse001161 BMET001161 I2 I N 0 no 6.3301 -1.56 2 bmse001161 BMET001161 I3 I N 0 no 4.5981 -4.56 3 bmse001161 BMET001161 O4 O N 0 no 4.5981 2.44 4 bmse001161 BMET001161 O5 O N 0 no 7.1962 0.94 5 bmse001161 BMET001161 O6 O N 0 no 7.1962 2.94 6 bmse001161 BMET001161 O7 O N 0 no 3.732 0.94 7 bmse001161 BMET001161 O8 O N 0 no 4.5981 4.44 8 bmse001161 BMET001161 O9 O N 0 no 3.732 -0.06 9 bmse001161 BMET001161 O10 O N 0 no 3.732 -5.06 10 bmse001161 BMET001161 O11 O N 0 no 5.4641 -5.06 11 bmse001161 BMET001161 N12 N N 0 no 5.4641 -0.06 12 bmse001161 BMET001161 N13 N N 0 no 2.866 -3.56 13 bmse001161 BMET001161 N14 N N 0 no 6.3301 -3.56 14 bmse001161 BMET001161 C15 C R 0 no 5.4641 0.94 15 bmse001161 BMET001161 C16 C R 0 no 6.3301 1.44 16 bmse001161 BMET001161 C17 C S 0 no 6.3301 2.44 17 bmse001161 BMET001161 C18 C R 0 no 5.4641 2.94 18 bmse001161 BMET001161 C19 C N 0 no 4.5981 1.44 19 bmse001161 BMET001161 C20 C N 0 no 5.4641 3.94 20 bmse001161 BMET001161 C21 C N 0 no 4.5981 -0.56 21 bmse001161 BMET001161 C22 C N 0 yes 4.5981 -1.56 22 bmse001161 BMET001161 C23 C N 0 yes 3.732 -2.06 23 bmse001161 BMET001161 C24 C N 0 yes 5.4641 -2.06 24 bmse001161 BMET001161 C25 C N 0 yes 3.732 -3.06 25 bmse001161 BMET001161 C26 C N 0 yes 5.4641 -3.06 26 bmse001161 BMET001161 C27 C N 0 yes 4.5981 -3.56 27 bmse001161 BMET001161 C28 C N 0 no 2.0 -3.06 28 bmse001161 BMET001161 C29 C N 0 no 2.866 -4.56 29 bmse001161 BMET001161 C30 C N 0 no 6.3301 -4.56 30 bmse001161 BMET001161 C31 C N 0 no 2.0 -5.06 31 bmse001161 BMET001161 C32 C N 0 no 7.1962 -5.06 32 bmse001161 BMET001161 H33 H N 0 no 6.001 0.63 33 bmse001161 BMET001161 H34 H N 0 no 6.8671 1.75 34 bmse001161 BMET001161 H35 H N 0 no 6.8671 2.13 35 bmse001161 BMET001161 H36 H N 0 no 4.9272 3.25 36 bmse001161 BMET001161 H37 H N 0 no 4.0611 1.75 37 bmse001161 BMET001161 H38 H N 0 no 6.001 -0.37 38 bmse001161 BMET001161 H39 H N 0 no 6.0747 3.8323 39 bmse001161 BMET001161 H40 H N 0 no 5.6762 4.5226 40 bmse001161 BMET001161 H41 H N 0 no 7.7331 1.25 41 bmse001161 BMET001161 H42 H N 0 no 7.1962 3.56 42 bmse001161 BMET001161 H43 H N 0 no 3.1951 1.25 43 bmse001161 BMET001161 H44 H N 0 no 4.5981 5.06 44 bmse001161 BMET001161 H45 H N 0 no 6.8671 -3.25 45 bmse001161 BMET001161 H46 H N 0 no 2.31 -2.5231 46 bmse001161 BMET001161 H47 H N 0 no 1.4631 -2.75 47 bmse001161 BMET001161 H48 H N 0 no 1.69 -3.5969 48 bmse001161 BMET001161 H49 H N 0 no 1.69 -4.5231 49 bmse001161 BMET001161 H50 H N 0 no 1.4631 -5.37 50 bmse001161 BMET001161 H51 H N 0 no 2.31 -5.5969 51 bmse001161 BMET001161 H52 H N 0 no 6.8862 -5.5969 52 bmse001161 BMET001161 H53 H N 0 no 7.7331 -5.37 53 bmse001161 BMET001161 H54 H N 0 no 7.5062 -4.5231 54 bmse001161 BMET001161 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING I1 C23 no N 1 bmse001161 BMET001161 2 covalent SING I2 C24 no N 2 bmse001161 BMET001161 3 covalent SING I3 C27 no N 3 bmse001161 BMET001161 4 covalent SING O4 C18 no N 4 bmse001161 BMET001161 5 covalent SING O4 C19 no N 5 bmse001161 BMET001161 6 covalent SING C16 O5 no N 6 bmse001161 BMET001161 7 covalent SING O5 H41 no N 7 bmse001161 BMET001161 8 covalent SING C17 O6 no N 8 bmse001161 BMET001161 9 covalent SING O6 H42 no N 9 bmse001161 BMET001161 10 covalent SING O7 C19 no N 10 bmse001161 BMET001161 11 covalent SING O7 H43 no N 11 bmse001161 BMET001161 12 covalent SING O8 C20 no N 12 bmse001161 BMET001161 13 covalent SING O8 H44 no N 13 bmse001161 BMET001161 14 carbonyl DOUB O9 C21 no N 14 bmse001161 BMET001161 15 carbonyl DOUB O10 C29 no N 15 bmse001161 BMET001161 16 carbonyl DOUB O11 C30 no N 16 bmse001161 BMET001161 17 covalent SING C15 N12 no N 17 bmse001161 BMET001161 18 amide SING N12 C21 no N 18 bmse001161 BMET001161 19 covalent SING N12 H38 no N 19 bmse001161 BMET001161 20 covalent SING N13 C25 no N 20 bmse001161 BMET001161 21 covalent SING N13 C28 no N 21 bmse001161 BMET001161 22 amide SING N13 C29 no N 22 bmse001161 BMET001161 23 covalent SING N14 C26 no N 23 bmse001161 BMET001161 24 amide SING N14 C30 no N 24 bmse001161 BMET001161 25 covalent SING N14 H45 no N 25 bmse001161 BMET001161 26 covalent SING C15 C16 no N 26 bmse001161 BMET001161 27 covalent SING C15 C19 no N 27 bmse001161 BMET001161 28 covalent SING C15 H33 no N 28 bmse001161 BMET001161 29 covalent SING C16 C17 no N 29 bmse001161 BMET001161 30 covalent SING C16 H34 no N 30 bmse001161 BMET001161 31 covalent SING C17 C18 no N 31 bmse001161 BMET001161 32 covalent SING C17 H35 no N 32 bmse001161 BMET001161 33 covalent SING C18 C20 no N 33 bmse001161 BMET001161 34 covalent SING C18 H36 no N 34 bmse001161 BMET001161 35 covalent SING C19 H37 no N 35 bmse001161 BMET001161 36 covalent SING C20 H39 no N 36 bmse001161 BMET001161 37 covalent SING C20 H40 no N 37 bmse001161 BMET001161 38 covalent SING C21 C22 no N 38 bmse001161 BMET001161 39 covalent AROM C22 C23 yes N 39 bmse001161 BMET001161 40 covalent AROM C22 C24 yes N 40 bmse001161 BMET001161 41 covalent AROM C23 C25 yes N 41 bmse001161 BMET001161 42 covalent AROM C24 C26 yes N 42 bmse001161 BMET001161 43 covalent AROM C25 C27 yes N 43 bmse001161 BMET001161 44 covalent AROM C26 C27 yes N 44 bmse001161 BMET001161 45 covalent SING C28 H46 no N 45 bmse001161 BMET001161 46 covalent SING C28 H47 no N 46 bmse001161 BMET001161 47 covalent SING C28 H48 no N 47 bmse001161 BMET001161 48 covalent SING C29 C31 no N 48 bmse001161 BMET001161 49 covalent SING C30 C32 no N 49 bmse001161 BMET001161 50 covalent SING C31 H49 no N 50 bmse001161 BMET001161 51 covalent SING C31 H50 no N 51 bmse001161 BMET001161 52 covalent SING C31 H51 no N 52 bmse001161 BMET001161 53 covalent SING C32 H52 no N 53 bmse001161 BMET001161 54 covalent SING C32 H53 no N 54 bmse001161 BMET001161 55 covalent SING C32 H54 no N 55 bmse001161 BMET001161 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID yes MMCD cq_09172 . bmse001161 BMET001161 yes PubChem 443944 cid bmse001161 BMET001161 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_pubchem bmse001161 BMET001161 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001161 _Sample.ID 1 _Sample.Type solution 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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 3-acetamido-5-(acetyl-methylamino)-2,4,6-triiodo-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich Metrizamide 'M3383 Sigma' bmse001161 1 2 D2O . . . . . solvent 100.0 % . . . bmse001161 1 3 DSS . . . . . reference 0.01 mg/mL . . . bmse001161 1 4 'sodium phosphate' . . . . . buffer 50 mM . . . bmse001161 1 5 'sodium azide' . . . . . cytocide 500 uM . . . bmse001161 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 bmse001161 _Sample_condition_list.ID 1 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 7.4 0.37 pH bmse001161 1 pressure 1 . atm bmse001161 1 temperature 298 0.1 K bmse001161 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001161 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/overview.html bmse001161 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001161 1 'data analysis' bmse001161 1 'peak picking' bmse001161 1 processing bmse001161 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001161 _Software.ID 2 _Software.Name NMRbot loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM http://www.nmrfam.wisc.edu/software/nmrbot/ bmse001161 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001161 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001161 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_kerry _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode kerry _NMR_spectrometer.Entry_ID bmse001161 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with SampleJet automated sample changer' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse001161 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001161 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001161 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001161 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001161 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001161 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001161 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001161 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001161 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001161 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001161 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1D_1H text/directory nmr/set01 'NMR experiment directory' bmse001161 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001161 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001161 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001161 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001161 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001161 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001161 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001161 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001161 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001161 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001161 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001161 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001161 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001161 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001161 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001161 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001161 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001161 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001161 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001161 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001161 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001161 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001161 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001161 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_ref_set01 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_ref_set01 _Chem_shift_reference.Entry_ID bmse001161 _Chem_shift_reference.ID 1 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.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.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbons' ppm 0.0 internal direct 1.0 bmse001161 1 H 1 DSS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001161 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_chem_shift_set01 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set01 _Assigned_chem_shift_list.Entry_ID bmse001161 _Assigned_chem_shift_list.ID 1 _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_ref_set01 loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 bmse001161 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001161 1 3 '1D 13C' 1 $sample_1 bmse001161 1 4 '1D DEPT90' 1 $sample_1 bmse001161 1 5 '1D DEPT135' 1 $sample_1 bmse001161 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001161 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001161 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001161 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001161 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_topspin bmse001161 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.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.Ambiguity_code _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 15 1 1 1 BMET001161 C15 C 13 57.2894 1 bmse001161 1 2 16 1 1 1 BMET001161 C16 C 13 72.9931 1 bmse001161 1 3 17 1 1 1 BMET001161 C17 C 13 72.9931 1 bmse001161 1 4 18 1 1 1 BMET001161 C18 C 13 74.2048 1 bmse001161 1 5 19 1 1 1 BMET001161 C19 C 13 92.7991 1 bmse001161 1 6 20 1 1 1 BMET001161 C20 C 13 63.2864 1 bmse001161 1 7 21 1 1 1 BMET001161 C21 C 13 176.5133 1 bmse001161 1 8 22 1 1 1 BMET001161 C22 C 13 146.8941 1 bmse001161 1 9 23 1 1 1 BMET001161 C23 C 13 107.524 1 bmse001161 1 10 24 1 1 1 BMET001161 C24 C 13 99.5962 1 bmse001161 1 11 25 1 1 1 BMET001161 C25 C 13 152.5812 1 bmse001161 1 12 26 1 1 1 BMET001161 C26 C 13 151.6493 1 bmse001161 1 13 27 1 1 1 BMET001161 C27 C 13 97.6496 1 bmse001161 1 14 28 1 1 1 BMET001161 C28 C 13 36.7404 1 bmse001161 1 15 29 1 1 1 BMET001161 C29 C 13 174.6498 1 bmse001161 1 16 30 1 1 1 BMET001161 C30 C 13 175.9733 1 bmse001161 1 17 31 1 1 1 BMET001161 C31 C 13 25.019 1 bmse001161 1 18 32 1 1 1 BMET001161 C32 C 13 24.3787 1 bmse001161 1 19 33 1 1 1 BMET001161 H33 H 1 4.0581 1 bmse001161 1 20 34 1 1 1 BMET001161 H34 H 1 3.5264 1 bmse001161 1 21 35 1 1 1 BMET001161 H35 H 1 3.8386 1 bmse001161 1 22 36 1 1 1 BMET001161 H36 H 1 3.9106 1 bmse001161 1 23 37 1 1 1 BMET001161 H37 H 1 5.4824 1 bmse001161 1 24 39 1 1 1 BMET001161 H39 H 1 3.8043 2 bmse001161 1 25 40 1 1 1 BMET001161 H40 H 1 3.8592 2 bmse001161 1 26 46 1 1 1 BMET001161 H46 H 1 3.1309 1 bmse001161 1 27 47 1 1 1 BMET001161 H47 H 1 3.1309 1 bmse001161 1 28 48 1 1 1 BMET001161 H48 H 1 3.1309 1 bmse001161 1 29 49 1 1 1 BMET001161 H49 H 1 2.2731 1 bmse001161 1 30 50 1 1 1 BMET001161 H50 H 1 2.2731 1 bmse001161 1 31 51 1 1 1 BMET001161 H51 H 1 2.2731 1 bmse001161 1 32 52 1 1 1 BMET001161 H52 H 1 1.895 1 bmse001161 1 33 53 1 1 1 BMET001161 H53 H 1 1.895 1 bmse001161 1 34 54 1 1 1 BMET001161 H54 H 1 1.895 1 bmse001161 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_1H_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H_set01 _Spectral_peak_list.Entry_ID bmse001161 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 16.0307 ppm bmse001161 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001161 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001161 1 2 bmse001161 1 3 bmse001161 1 4 bmse001161 1 5 bmse001161 1 6 bmse001161 1 7 bmse001161 1 8 bmse001161 1 9 bmse001161 1 10 bmse001161 1 11 bmse001161 1 12 bmse001161 1 13 bmse001161 1 14 bmse001161 1 15 bmse001161 1 16 bmse001161 1 17 bmse001161 1 18 bmse001161 1 19 bmse001161 1 20 bmse001161 1 21 bmse001161 1 22 bmse001161 1 23 bmse001161 1 24 bmse001161 1 25 bmse001161 1 26 bmse001161 1 27 bmse001161 1 28 bmse001161 1 29 bmse001161 1 30 bmse001161 1 31 bmse001161 1 32 bmse001161 1 33 bmse001161 1 34 bmse001161 1 35 bmse001161 1 36 bmse001161 1 37 bmse001161 1 38 bmse001161 1 39 bmse001161 1 40 bmse001161 1 41 bmse001161 1 42 bmse001161 1 43 bmse001161 1 44 bmse001161 1 45 bmse001161 1 46 bmse001161 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 2.79 'relative height' bmse001161 1 2 3.08 'relative height' bmse001161 1 3 3.25 'relative height' bmse001161 1 4 1.12 'relative height' bmse001161 1 5 1.30 'relative height' bmse001161 1 6 1.67 'relative height' bmse001161 1 7 1.60 'relative height' bmse001161 1 8 1.25 'relative height' bmse001161 1 9 1.18 'relative height' bmse001161 1 10 1.73 'relative height' bmse001161 1 11 1.77 'relative height' bmse001161 1 12 2.15 'relative height' bmse001161 1 13 1.97 'relative height' bmse001161 1 14 1.49 'relative height' bmse001161 1 15 1.27 'relative height' bmse001161 1 16 1.82 'relative height' bmse001161 1 17 1.69 'relative height' bmse001161 1 18 2.82 'relative height' bmse001161 1 19 2.21 'relative height' bmse001161 1 20 5.84 'relative height' bmse001161 1 21 2.78 'relative height' bmse001161 1 22 4.48 'relative height' bmse001161 1 23 3.37 'relative height' bmse001161 1 24 1.96 'relative height' bmse001161 1 25 1.63 'relative height' bmse001161 1 26 0.93 'relative height' bmse001161 1 27 1.81 'relative height' bmse001161 1 28 3.09 'relative height' bmse001161 1 29 1.62 'relative height' bmse001161 1 30 1.74 'relative height' bmse001161 1 31 1.69 'relative height' bmse001161 1 32 1.90 'relative height' bmse001161 1 33 4.77 'relative height' bmse001161 1 34 4.76 'relative height' bmse001161 1 35 1.05 'relative height' bmse001161 1 36 9.80 'relative height' bmse001161 1 37 7.64 'relative height' bmse001161 1 38 3.67 'relative height' bmse001161 1 39 2.59 'relative height' bmse001161 1 40 15.00 'relative height' bmse001161 1 41 13.93 'relative height' bmse001161 1 42 4.17 'relative height' bmse001161 1 43 6.77 'relative height' bmse001161 1 44 4.67 'relative height' bmse001161 1 45 5.24 'relative height' bmse001161 1 46 7.72 'relative height' bmse001161 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 5.4921 bmse001161 1 2 1 5.4890 bmse001161 1 3 1 5.4853 bmse001161 1 4 1 4.0878 bmse001161 1 5 1 4.0845 bmse001161 1 6 1 4.0809 bmse001161 1 7 1 4.0790 bmse001161 1 8 1 4.0757 bmse001161 1 9 1 4.0722 bmse001161 1 10 1 4.0663 bmse001161 1 11 1 4.0630 bmse001161 1 12 1 4.0593 bmse001161 1 13 1 4.0574 bmse001161 1 14 1 4.0541 bmse001161 1 15 1 4.0508 bmse001161 1 16 1 3.9342 bmse001161 1 17 1 3.9246 bmse001161 1 18 1 3.9107 bmse001161 1 19 1 3.8862 bmse001161 1 20 1 3.8623 bmse001161 1 21 1 3.8429 bmse001161 1 22 1 3.8261 bmse001161 1 23 1 3.8158 bmse001161 1 24 1 3.8017 bmse001161 1 25 1 3.7913 bmse001161 1 26 1 3.7793 bmse001161 1 27 1 3.5521 bmse001161 1 28 1 3.5341 bmse001161 1 29 1 3.5163 bmse001161 1 30 1 3.5140 bmse001161 1 31 1 3.4961 bmse001161 1 32 1 3.4849 bmse001161 1 33 1 3.3491 bmse001161 1 34 1 3.3472 bmse001161 1 35 1 3.3401 bmse001161 1 36 1 3.1358 bmse001161 1 37 1 3.1203 bmse001161 1 38 1 2.3314 bmse001161 1 39 1 2.3232 bmse001161 1 40 1 2.2756 bmse001161 1 41 1 2.2672 bmse001161 1 42 1 2.2605 bmse001161 1 43 1 1.9159 bmse001161 1 44 1 1.9033 bmse001161 1 45 1 1.8855 bmse001161 1 46 1 1.8704 bmse001161 1 stop_ save_ save_spectral_peaks_1D_13C_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_13C_set01 _Spectral_peak_list.Entry_ID bmse001161 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.7742 ppm bmse001161 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001161 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001161 3 2 bmse001161 3 3 bmse001161 3 4 bmse001161 3 5 bmse001161 3 6 bmse001161 3 7 bmse001161 3 8 bmse001161 3 9 bmse001161 3 10 bmse001161 3 11 bmse001161 3 12 bmse001161 3 13 bmse001161 3 14 bmse001161 3 15 bmse001161 3 16 bmse001161 3 17 bmse001161 3 18 bmse001161 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 4.66 'relative height' bmse001161 3 2 3.91 'relative height' bmse001161 3 3 6.49 'relative height' bmse001161 3 4 5.94 'relative height' bmse001161 3 5 4.74 'relative height' bmse001161 3 6 3.70 'relative height' bmse001161 3 7 5.60 'relative height' bmse001161 3 8 3.17 'relative height' bmse001161 3 9 3.11 'relative height' bmse001161 3 10 5.67 'relative height' bmse001161 3 11 14.84 'relative height' bmse001161 3 12 8.30 'relative height' bmse001161 3 13 8.62 'relative height' bmse001161 3 14 13.43 'relative height' bmse001161 3 15 8.23 'relative height' bmse001161 3 16 7.43 'relative height' bmse001161 3 17 15.00 'relative height' bmse001161 3 18 10.57 'relative height' bmse001161 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 176.5133 bmse001161 3 2 1 175.9733 bmse001161 3 3 1 174.6498 bmse001161 3 4 1 152.5812 bmse001161 3 5 1 151.6493 bmse001161 3 6 1 146.8941 bmse001161 3 7 1 107.5240 bmse001161 3 8 1 99.5962 bmse001161 3 9 1 97.6496 bmse001161 3 10 1 92.8899 bmse001161 3 11 1 74.2137 bmse001161 3 12 1 73.0224 bmse001161 3 13 1 72.9470 bmse001161 3 14 1 63.2864 bmse001161 3 15 1 57.1689 bmse001161 3 16 1 36.6910 bmse001161 3 17 1 24.8536 bmse001161 3 18 1 24.3596 bmse001161 3 stop_ loop_ _Assigned_spectral_transition.Spectral_transition_ID _Assigned_spectral_transition.Spectral_dim_ID _Assigned_spectral_transition.Assembly_atom_ID _Assigned_spectral_transition.Val _Assigned_spectral_transition.Assigned_chem_shift_list_ID _Assigned_spectral_transition.Atom_chem_shift_ID _Assigned_spectral_transition.Entity_assembly_ID _Assigned_spectral_transition.Entity_ID _Assigned_spectral_transition.Comp_index_ID _Assigned_spectral_transition.Comp_ID _Assigned_spectral_transition.Atom_ID _Assigned_spectral_transition.Entry_ID _Assigned_spectral_transition.Spectral_peak_list_ID 1 1 21 176.5133 1 7 1 1 1 BMET001161 C21 bmse001161 3 10 1 19 92.8899 1 5 1 1 1 BMET001161 C19 bmse001161 3 11 1 18 74.2137 1 4 1 1 1 BMET001161 C18 bmse001161 3 12 1 16 73.0224 1 2 1 1 1 BMET001161 C16 bmse001161 3 13 1 17 72.9470 1 3 1 1 1 BMET001161 C17 bmse001161 3 14 1 . 63.2864 . . 1 1 1 BMET001161 C14 bmse001161 3 15 1 15 57.1689 1 1 1 1 1 BMET001161 C15 bmse001161 3 16 1 28 36.6910 1 14 1 1 1 BMET001161 C28 bmse001161 3 17 1 31 24.8536 1 17 1 1 1 BMET001161 C31 bmse001161 3 18 1 32 24.3596 1 18 1 1 1 BMET001161 C32 bmse001161 3 2 1 30 175.9733 1 16 1 1 1 BMET001161 C30 bmse001161 3 3 1 29 174.6498 1 15 1 1 1 BMET001161 C29 bmse001161 3 4 1 25 152.5812 1 11 1 1 1 BMET001161 C25 bmse001161 3 5 1 26 151.6493 1 12 1 1 1 BMET001161 C26 bmse001161 3 6 1 22 146.8941 1 8 1 1 1 BMET001161 C22 bmse001161 3 7 1 23 107.5240 1 9 1 1 1 BMET001161 C23 bmse001161 3 8 1 24 99.5962 1 10 1 1 1 BMET001161 C24 bmse001161 3 9 1 27 97.6496 1 13 1 1 1 BMET001161 C27 bmse001161 3 stop_ save_ save_spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Entry_ID bmse001161 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.7742 ppm bmse001161 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001161 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001161 4 2 bmse001161 4 3 bmse001161 4 4 bmse001161 4 5 bmse001161 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 5.62 'relative height' bmse001161 4 2 15.00 'relative height' bmse001161 4 3 7.95 'relative height' bmse001161 4 4 8.04 'relative height' bmse001161 4 5 6.73 'relative height' bmse001161 4 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 92.8186 bmse001161 4 2 1 74.2018 bmse001161 4 3 1 73.0098 bmse001161 4 4 1 72.9371 bmse001161 4 5 1 57.1600 bmse001161 4 stop_ save_ save_spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Entry_ID bmse001161 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.7742 ppm bmse001161 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001161 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001161 5 2 bmse001161 5 3 bmse001161 5 4 bmse001161 5 5 bmse001161 5 6 bmse001161 5 7 bmse001161 5 8 bmse001161 5 9 bmse001161 5 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 5.21 'relative height' bmse001161 5 2 15.00 'relative height' bmse001161 5 3 7.89 'relative height' bmse001161 5 4 7.79 'relative height' bmse001161 5 5 -14.56 'relative height' bmse001161 5 6 7.31 'relative height' bmse001161 5 7 6.87 'relative height' bmse001161 5 8 12.69 'relative height' bmse001161 5 9 6.24 'relative height' bmse001161 5 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 92.8256 bmse001161 5 2 1 74.2094 bmse001161 5 3 1 73.0174 bmse001161 5 4 1 72.9446 bmse001161 5 5 1 63.2826 bmse001161 5 6 1 57.1677 bmse001161 5 7 1 36.6948 bmse001161 5 8 1 24.8511 bmse001161 5 9 1 24.3557 bmse001161 5 stop_ save_ save_spectral_peaks_2D_1H_13C_HSQC_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H_13C_HSQC_set01 _Spectral_peak_list.Entry_ID bmse001161 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details 'F1: 13C, F2: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 165.6393 ppm bmse001161 6 2 H 1 'Full H' 13.3375 ppm bmse001161 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001161 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001161 6 2 bmse001161 6 3 bmse001161 6 4 bmse001161 6 5 bmse001161 6 6 bmse001161 6 7 bmse001161 6 8 bmse001161 6 9 bmse001161 6 10 bmse001161 6 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 141428.82 'absolute height' bmse001161 6 2 116671.35 'absolute height' bmse001161 6 3 106769.74 'absolute height' bmse001161 6 4 90120.73 'absolute height' bmse001161 6 5 96746.14 'absolute height' bmse001161 6 6 114084.53 'absolute height' bmse001161 6 7 119099.85 'absolute height' bmse001161 6 8 348422.52 'absolute height' bmse001161 6 9 174222.79 'absolute height' bmse001161 6 10 336654.61 'absolute height' bmse001161 6 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 92.7991 bmse001161 6 1 2 5.4824 bmse001161 6 2 1 74.2048 bmse001161 6 2 2 3.9106 bmse001161 6 3 1 72.9931 bmse001161 6 3 2 3.5264 bmse001161 6 4 1 72.9931 bmse001161 6 4 2 3.8386 bmse001161 6 5 1 63.3964 bmse001161 6 5 2 3.8043 bmse001161 6 6 1 63.3964 bmse001161 6 6 2 3.8592 bmse001161 6 7 1 57.2894 bmse001161 6 7 2 4.0581 bmse001161 6 8 1 36.7404 bmse001161 6 8 2 3.1309 bmse001161 6 9 1 24.3787 bmse001161 6 9 2 1.8950 bmse001161 6 10 1 25.0190 bmse001161 6 10 2 2.2731 bmse001161 6 stop_ save_