{"id":13246,"npaid":"NPA013246","original_name":"Aborycin","mol_formula":"C97H131N23O26S4","mol_weight":"2163.5180","exact_mass":"2161.8518","inchikey":"AJFZCVFYMNSDFP-UHFFFAOYSA-N","smiles":"CCC(C)C1C(=O)NCC(=O)NC(C(=O)NC2CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C3CSSCC(C(=O)NC(C(=O)NCC(=O)N1)CC(C)C)NC(=O)CC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N3)C)CC4=CC=CC=C4)NC(=O)C(NC2=O)CC(=O)N)CC5=CC=C(C=C5)O)C)C(C)C)C(C)C)C(=O)NC(CC6=CC=CC=C6)C(=O)NC(CC7=CNC8=CC=CC=C87)C(=O)O)CO","cluster_id":4876,"node_id":141,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C97H131N23O26S4/c1-11-50(8)80-94(142)103-40-75(126)107-67(42-121)90(138)116-70-45-149-150-46-71(93(141)112-63(32-54-22-16-13-17-23-54)87(135)115-66(97(145)146)34-56-37-99-59-25-19-18-24-58(56)59)117-95(143)78(48(4)5)120-96(144)79(49(6)7)119-82(130)52(10)105-85(133)61(33-55-26-28-57(122)29-27-55)106-74(125)39-102-84(132)68-43-147-148-44-69(91(139)110-60(30-47(2)3)83(131)101-41-77(128)118-80)108-73(124)36-65(114-88(136)64(35-72(98)123)113-92(70)140)89(137)111-62(31-53-20-14-12-15-21-53)86(134)104-51(9)81(129)100-38-76(127)109-68/h12-29,37,47-52,60-71,78-80,99,121-122H,11,30-36,38-46H2,1-10H3,(H2,98,123)(H,100,129)(H,101,131)(H,102,132)(H,103,142)(H,104,134)(H,105,133)(H,106,125)(H,107,126)(H,108,124)(H,109,127)(H,110,139)(H,111,137)(H,112,141)(H,113,140)(H,114,136)(H,115,135)(H,116,138)(H,117,143)(H,118,128)(H,119,130)(H,120,144)(H,145,146)","m_plus_h":"2162.8591","m_plus_na":"2184.8410","origin_reference":{"doi":"10.1002/jlac.199419940716","pmid":null,"authors":"Potterat, Olivier; Stephan, Holger; Metzger, Jörg W.; Gnau, Volker; Zähner, Hans; Jung, Günther","title":"Aborycin - A Tricyclic 21-Peptide Antibiotic Isolated from Streptomyces griseoflavus","journal":"Liebigs Annalen der Chemie","year":1994,"volume":"1994","issue":"7","pages":"741-743"},"origin_organism":{"id":4609,"type":"Bacterium","genus":"Streptomyces","species":"griseoflavus T√ú 4072","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":"10.1002/jlac.199419940716","structure_smiles":"CCC(C)C1C(=O)NCC(=O)NC(C(=O)NC2CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C3CSSCC(C(=O)NC(C(=O)NCC(=O)N1)CC(C)C)NC(=O)CC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N3)C)CC4=CC=CC=C4)NC(=O)C(NC2=O)CC(=O)N)CC5=CC=C(C=C5)O)C)C(C)C)C(C)C)C(=O)NC(CC6=CC=CC=C6)C(=O)NC(CC7=CNC8=CC=CC=C87)C(=O)O)CO","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002285"}],"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":"CCC(C)C1NC(=O)CNC(=O)C(CC(C)C)NC(=O)C2CSSCC3NC(=O)CNC(=O)C(C)NC(=O)C(Cc4ccccc4)NC(=O)C(CC(=O)N2)NC(=O)C(CC(N)=O)NC(=O)C(CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(C)NC(=O)C(Cc2ccc(O)cc2)NC(=O)CNC3=O)C(C)C)C(C)C)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(O)=O)NC(=O)C(CO)NC(=O)CNC1=O","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=AJFZCVFYMNSDFP-UHFFFAOYSA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","3-alkylindoles","Alcohols and polyols","Alpha amino acid amides","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Amphetamines and derivatives","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic peptides","Fatty Acyls","Fatty amides","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Indolyl carboxylic acids and derivatives","Lactams","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","N-acyl-alpha amino acids","N-acyl-alpha amino acids and derivatives","Organic Polymers","Organic acids and derivatives","Organic compounds","Organic disulfides","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Peptides","Phenethylamines","Phenols","Phenylalanine and derivatives","Polypeptides","Primary alcohols","Primary carboxylic acid amides","Pyrroles","Secondary carboxylic acid amides","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. 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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/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/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/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/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["cyclic peptide (CHEBI:23449)","phenylalanine derivative (CHEBI:25985)","N-acyl-amino acid (CHEBI:51569)","amino acid amide (CHEBI:22475)","indolyl carboxylic acid (CHEBI:46867)","indoles (CHEBI:24828)","amphetamines (CHEBI:35338)","phenols (CHEBI:33853)","pyrroles (CHEBI:26455)","fatty amide (CHEBI:29348)","organic aromatic compound (CHEBI:33659)","carboxamide (CHEBI:37622)","organic disulfide (CHEBI:35489)","lactam (CHEBI:24995)","organonitrogen heterocyclic compound (CHEBI:38101)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","carbonyl compound (CHEBI:36586)","primary alcohol (CHEBI:15734)","organic oxide (CHEBI:25701)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic molecule (CHEBI:72695)","polypeptide (CHEBI:15841)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","organic heterocyclic compound (CHEBI:24532)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","primary amine (CHEBI:32877)","lipid (CHEBI:18059)","amide (CHEBI:32988)","organosulfur compound (CHEBI:33261)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","polymer (CHEBI:60027)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty amides (FA08)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["RiPPs"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}