{"id":13130,"npaid":"NPA013130","original_name":"Pacidamycin D","mol_formula":"C32H41N9O10","mol_weight":"711.7330","exact_mass":"711.2976","inchikey":"PBFVZISIBPPZNE-RRZBLPPNSA-N","smiles":"C[C@H](N)C(=O)N(C)[C@@H](C)[C@H](NC(=O)[C@H](C)NC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)O)C(=O)NC=C1C[C@@H](O)[C@H](N2C=CC(=O)NC2=O)O1","cluster_id":854,"node_id":739,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C32H41N9O10/c1-15(33)28(46)40(4)17(3)25(27(45)35-14-19-12-23(42)29(51-19)41-10-9-24(43)38-32(41)50)39-26(44)16(2)36-31(49)37-22(30(47)48)11-18-13-34-21-8-6-5-7-20(18)21/h5-10,13-17,22-23,25,29,34,42H,11-12,33H2,1-4H3,(H,35,45)(H,39,44)(H,47,48)(H2,36,37,49)(H,38,43,50)/t15-,16-,17-,22-,23+,25-,29+/m0/s1","m_plus_h":"712.3049","m_plus_na":"734.2868","origin_reference":{"doi":"10.7164/antibiotics.53.1405","pmid":11217807,"authors":"FRONKO, R. M.; LEE, J. C.; GALAZZO, J. G.; CHAMBERLAND, S.; MALOUIN, F.; LEE, M. D.","title":"New Pacidamycins Produced by Streptomyces coeruleorubidus, NRRL 18370","journal":"Journal of Antibiotics","year":2000,"volume":"53","issue":"12","pages":"1405-1410"},"origin_organism":{"id":1327,"type":"Bacterium","genus":"Streptomyces","species":"coeruleorubidus","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":["10.1021/ol202124b","10.1021/jo202159q"],"reassignments":[{"reference_doi":"10.1021/ja003292c","structure_smiles":"C[C@H](N)C(=O)N(C)[C@@H](C)[C@H](NC(=O)[C@H](C)NC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)O)C(=O)NC=C1C[C@@H](O)[C@H](N2C=CC(=O)NC2=O)O1"}],"mol_structures":[{"current_structure":false,"reference_doi":"10.7164/antibiotics.53.1405","structure_smiles":"CC(C(C(=O)N/C=C\\1/CC(C(O1)N2C=CC(=O)NC2=O)O)NC(=O)C(C)NC(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)O)N(C)C(=O)C(C)N","is_reassignment":false,"version":1},{"current_structure":true,"reference_doi":"10.1021/ja003292c","structure_smiles":"C[C@H](N)C(=O)N(C)[C@@H](C)[C@H](NC(=O)[C@H](C)NC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)O)C(=O)NC=C1C[C@@H](O)[C@H](N2C=CC(=O)NC2=O)O1","is_reassignment":true,"version":2}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000951"},{"external_db_name":"npmrd","external_db_code":"NP0003617"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic acids and derivatives","chemont_id":"CHEMONTID:0000265","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH or a derivative thereof."},"smiles":"CC(N)C(=O)N(C)C(C)C(NC(=O)C(C)NC(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O)C(=O)N\\C=C1\\CC(O)C(O1)N1C=CC(=O)NC1=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=PBFVZISIBPPZNE-RGEXLXHISA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000013","name":"Amino acids, peptides, and analogues","chemont_id":"CHEMONTID:0000013","description":"Organic compounds containing an amino acid or a peptide backbone, or derivatives thereof."},"ancestors":["3-alkylindoles","Alanine and derivatives","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","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Diazines","Dipeptides","Fatty Acyls","Fatty amides","Heteroaromatic compounds","Hydrocarbon derivatives","Hydropyrimidines","Indoles","Indoles and derivatives","Indolyl carboxylic acids and derivatives","Lactams","Lipids and lipid-like molecules","Monoalkylamines","Monocarboxylic acids and derivatives","N-acyl amines","N-acyl-alpha amino acids and derivatives","N-carbamoyl-alpha amino acids","N-carbamoyl-alpha amino acids and derivatives","Organic acids and derivatives","Organic carbonic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Peptides","Primary amines","Pyrimidines and pyrimidine derivatives","Pyrimidones","Pyrroles","Secondary alcohols","Secondary carboxylic acid amides","Substituted pyrroles","Tertiary carboxylic acid amides","Tetrahydrofurans","Ureas","Vinylogous amides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000264","name":"Organic acids and derivatives","chemont_id":"CHEMONTID:0000264","description":"Compounds an organic acid or a derivative thereof."},"description":"This compound belongs to the class of organic compounds known as dipeptides. 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general structure RN(R1)C(R2)=O (R1-R2 any atom but H)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000517","name":"Ureas","chemont_id":"CHEMONTID:0000517","description":"Compounds containing two amine groups joined by a carbonyl (C=O) functional group."},{"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/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/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["N-acyl-amino acid (CHEBI:51569)","N-carbamoyl-amino acid (CHEBI:21689)","indolyl carboxylic acid (CHEBI:46867)","amino acid amide (CHEBI:22475)","alanine derivative (CHEBI:22278)","indoles (CHEBI:24828)","pyrimidone (CHEBI:38337)","pyrimidines (CHEBI:39447)","benzenoid aromatic compound (CHEBI:33836)","fatty amide (CHEBI:29348)","pyrroles (CHEBI:26455)","oxolanes (CHEBI:26912)","enone (CHEBI:51689)","enamine (CHEBI:47989)","organic aromatic compound (CHEBI:33659)","carboxamide (CHEBI:37622)","ureas (CHEBI:47857)","amino acid (CHEBI:33709)","lactam (CHEBI:24995)","secondary alcohol (CHEBI:35681)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","organonitrogen heterocyclic compound (CHEBI:38101)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organic oxide (CHEBI:25701)","alkylamine (CHEBI:13759)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic molecule (CHEBI:72695)","dipeptide (CHEBI:46761)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","peptide (CHEBI:16670)","organonitrogen compound (CHEBI:35352)","organic heterocyclic compound (CHEBI:24532)","diazines (CHEBI:38313)","lipid (CHEBI:18059)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","primary amine (CHEBI:32877)"],"classification_version":"2.1","predicted_lipidmaps_terms":["N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["Linear peptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}