{"id":33054,"npaid":"NPA033054","original_name":"Corbomycin","mol_formula":"C79H66N10O22","mol_weight":"1507.4450","exact_mass":"1506.4353","inchikey":"YPKFJNUZFFXJND-OUBAQASASA-N","smiles":"CC(=O)N[C@H](C(=O)N[C@@H]1C(=O)N[C@@H]2CC3=CNC4=C3C=CC(=C4)C3=CC4=CC(=C3O)OC3=CC=C(C=C3)C[C@@H]3NC(=O)[C@@H](CC5=CC=C(O)C(=C5)C5=C(C=C(O)C=C5O)[C@@H](C(=O)N[C@H](C(=O)O)C5=CC(O)=CC(O)=C5)NC3=O)NC(=O)[C@@H]4NC(=O)[C@H](NC2=O)C2=CC(=C(O)C=C2)OC2=CC1=CC(O)=C2)C1=CC=C(O)C=C1","cluster_id":9531,"node_id":6381,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C79H66N10O22/c1-33(90)81-64(36-5-9-43(91)10-6-36)76(105)86-66-40-21-46(94)29-49(22-40)111-61-26-38(8-15-59(61)97)65-77(106)87-67-41-23-51(37-7-13-50-42(32-80-54(50)24-37)25-57(73(102)85-65)84-74(66)103)70(99)62(27-41)110-48-11-2-34(3-12-48)17-55-72(101)89-69(78(107)88-68(79(108)109)39-19-44(92)28-45(93)20-39)53-30-47(95)31-60(98)63(53)52-16-35(4-14-58(52)96)18-56(71(100)82-55)83-75(67)104/h2-16,19-24,26-32,55-57,64-69,80,91-99H,17-18,25H2,1H3,(H,81,90)(H,82,100)(H,83,104)(H,84,103)(H,85,102)(H,86,105)(H,87,106)(H,88,107)(H,89,101)(H,108,109)/t55-,56+,57+,64-,65+,66-,67+,68-,69-/m0/s1","m_plus_h":"1507.4426","m_plus_na":"1529.4245","origin_reference":{"doi":"10.1038/s41586-020-1990-9","pmid":32051588,"authors":"Culp, Elizabeth J; Waglechner, Nicholas; Wang, Wenliang; Fiebig-Comyn, Aline A; Hsu, Yen-Pang; Koteva, Kalinka; Sychantha, David; Coombes, Brian K; Van Nieuwenhze, Michael S; Brun, Yves V; Wright, Gerard D","title":"Evolution-guided discovery of antibiotics that inhibit peptidoglycan remodelling.","journal":"Nature","year":2020,"volume":"578","issue":"7796","pages":"582-587"},"origin_organism":{"id":10697,"type":"Bacterium","genus":"Streptomyces","species":"sp. WAC01529","taxon":{"id":283,"name":"Streptomyces","rank":"genus","taxon_db":"lpsn","external_id":"517119","ncbi_id":1883,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":203,"name":"Actinobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":201174},{"id":204,"name":"Actinobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":275,"name":"Streptomycetales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85011},{"id":276,"name":"Streptomycetaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":2062}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1038/s41586-020-1990-9","structure_smiles":"CC(=O)N[C@H](C(=O)N[C@@H]1C(=O)N[C@@H]2CC3=CNC4=C3C=CC(=C4)C3=CC4=CC(=C3O)OC3=CC=C(C=C3)C[C@@H]3NC(=O)[C@@H](CC5=CC=C(O)C(=C5)C5=C(C=C(O)C=C5O)[C@@H](C(=O)N[C@H](C(=O)O)C5=CC(O)=CC(O)=C5)NC3=O)NC(=O)[C@@H]4NC(=O)[C@H](NC2=O)C2=CC(=C(O)C=C2)OC2=CC1=CC(O)=C2)C1=CC=C(O)C=C1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002314"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003298","name":"Polypeptides","chemont_id":"CHEMONTID:0003298","description":"Peptides containing ten or more amino acid residues."},"smiles":"CC(=O)NC(C(=O)NC1C2=CC(O)=CC(OC3=C(O)C=CC(=C3)C3NC(=O)C(CC4=CNC5=C4C=CC(=C5)C4=CC5=CC(OC6=CC=C(CC7NC(=O)C(CC8=CC=C(O)C(=C8)C8=C(C=C(O)C=C8O)C(NC7=O)C(=O)NC(C(O)=O)C7=CC(O)=CC(O)=C7)NC(=O)C5NC3=O)C=C6)=C4O)NC1=O)=C2)C1=CC=C(O)C=C1","kingdom":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000000","name":"Organic compounds","chemont_id":"CHEMONTID:0000000","description":"Compounds that contain at least one carbon atom, excluding isocyanide/cyanide and their non-hydrocarbyl derivatives, thiophosgene, carbon diselenide, carbon monosulfide, carbon disulfide, carbon subsulfide, carbon monoxide, carbon dioxide, Carbon suboxide, and dicarbon monoxide."},"inchikey":"InChIKey=YPKFJNUZFFXJND-UHFFFAOYSA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Acetamides","Alcohols and polyols","Alpha amino acid amides","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Branched fatty acids","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic peptides","Dialkylamines","Ethers","Fatty Acyls","Fatty acids and conjugates","Fatty amides","Heteroaromatic compounds","Heterocyclic fatty acids","Hydrocarbon derivatives","Hydroxy fatty acids","Indoles","Indoles and derivatives","Lactams","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","N-acyl amines","N-acyl-alpha amino acids","N-acyl-alpha amino acids and derivatives","Organic Polymers","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Peptides","Phenols","Phenylacetamides","Polyols","Polypeptides","Pyrroles","Secondary amines","Substituted pyrroles"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003297","name":"Organic Polymers","chemont_id":"CHEMONTID:0003297","description":"Organic compounds, generally large molecules or macromolecules, which are composed of many repeating units."},"description":"This compound belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.","substituents":["Polypeptide","Cyclic alpha peptide","N-acyl-alpha amino acid or derivatives","N-acyl-alpha-amino acid","Alpha-amino acid amide","Phenylacetamide","Alpha-amino acid or derivatives","N-substituted-alpha-amino acid","Indole or derivatives","Indole","1-hydroxy-4-unsubstituted benzenoid","1-hydroxy-2-unsubstituted benzenoid","Phenol","Hydroxy fatty acid","Heterocyclic fatty acid","Branched fatty acid","Fatty acyl","Benzenoid","Substituted pyrrole","N-acyl-amine","Fatty amide","Monocyclic benzene moiety","Heteroaromatic compound","Acetamide","Pyrrole","Amino acid","Lactam","Carboxamide group","Amino acid or derivatives","Oxacycle","Azacycle","Organoheterocyclic compound","Secondary amine","Polyol","Monocarboxylic acid or derivatives","Ether","Secondary aliphatic amine","Carboxylic acid","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organooxygen compound","Organonitrogen compound","Amine","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003298","name":"Polypeptides","chemont_id":"CHEMONTID:0003298","description":"Peptides containing ten or more amino acid residues."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001995","name":"Cyclic peptides","chemont_id":"CHEMONTID:0001995","description":"Compounds containing a cyclic moiety bearing a peptide backbone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002402","name":"N-acyl-alpha amino acids","chemont_id":"CHEMONTID:0002402","description":"Compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002309","name":"Alpha amino acid amides","chemont_id":"CHEMONTID:0002309","description":"Amide derivatives of alpha amino acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002363","name":"Phenylacetamides","chemont_id":"CHEMONTID:0002363","description":"Amide derivatives of phenylacetic acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002497","name":"Indoles","chemont_id":"CHEMONTID:0002497","description":"Compounds containing an indole moiety, which consists of pyrrole ring fused to benzene  to form 2,3-benzopyrrole."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000341","name":"Hydroxy fatty acids","chemont_id":"CHEMONTID:0000341","description":"Fatty acids in which the chain bears a hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001989","name":"Heterocyclic fatty acids","chemont_id":"CHEMONTID:0001989","description":"Fatty acids containing a heterocyclic attached to the acyl chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000338","name":"Branched fatty acids","chemont_id":"CHEMONTID:0000338","description":"Fatty acids containing a branched chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002257","name":"Substituted pyrroles","chemont_id":"CHEMONTID:0002257","description":"Heterocyclic compounds containing a pyrrole ring substituted at one or more positions."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001096","name":"N-acyl amines","chemont_id":"CHEMONTID:0001096","description":"Compounds containing a fatty acid moiety linked to an amine group through an ester linkage."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003922","name":"Acetamides","chemont_id":"CHEMONTID:0003922","description":"Organic compounds with the general formula RNHC(=O)CH3, where R= organyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000160","name":"Lactams","chemont_id":"CHEMONTID:0000160","description":"Compounds containing a lactam ring, which is a cyclic amide of amino carboxylic acids, having a 1-azacycloalkan-2-one structure (or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004176","name":"Amino acids","chemont_id":"CHEMONTID:0004176","description":"Organic compounds that contain at least one carboxyl group and one amino group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000254","name":"Ethers","chemont_id":"CHEMONTID:0000254","description":"Compounds bearing an ether group with the formula Compounds ROR (R not H)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002228","name":"Dialkylamines","chemont_id":"CHEMONTID:0002228","description":"Organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004150","name":"Hydrocarbon derivatives","chemont_id":"CHEMONTID:0004150","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":[],"classification_version":"2.1","predicted_lipidmaps_terms":[]}}