{"id":12970,"npaid":"NPA012970","original_name":"Kocurin","mol_formula":"C69H66N18O13S5","mol_weight":"1515.7350","exact_mass":"1514.3660","inchikey":"WWWYMYPACSXBTM-GVYUJTEBSA-N","smiles":"CC1=C2C(=O)N[C@H](C3=NC(=CS3)C(=O)N[C@H](C4=N[C@@H](CS4)C(=O)N[C@H](C(=O)N5CCC[C@H]5C6=NC(=CS6)C7=NC(=CS7)C8=C(C=CC(=N8)C9=NC(=CS9)C(=O)NC(=C)C(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C(=N2)O1)CC1=CC=C(C=C1)O)CC1=CC=CC=C1)CC(=O)N","cluster_id":261,"node_id":238,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C69H66N18O13S5/c1-31(54(71)90)72-55(91)33(3)74-60(96)49-13-9-21-86(49)68(98)34(4)75-56(92)32(2)73-57(93)45-27-102-63(81-45)40-20-19-39-53(76-40)44-26-101-66(80-44)48-30-105-67(84-48)50-14-10-22-87(50)69(99)43(24-37-15-17-38(88)18-16-37)79-59(95)47-29-103-64(82-47)41(23-36-11-7-6-8-12-36)77-58(94)46-28-104-65(83-46)42(25-51(70)89)78-61(97)52-35(5)100-62(39)85-52/h6-8,11-12,15-20,26-28,30,34,41-43,47,49-50,88H,1-3,9-10,13-14,21-25,29H2,4-5H3,(H2,70,89)(H2,71,90)(H,72,91)(H,73,93)(H,74,96)(H,75,92)(H,77,94)(H,78,97)(H,79,95)/t34-,41-,42-,43-,47-,49-,50-/m0/s1","m_plus_h":"1515.3733","m_plus_na":"1537.3552","origin_reference":{"doi":"10.3390/md11020387","pmid":23380989,"authors":"Martin, Jesus; Da Sousa, Thiciana S.; Crespo, Gloria; Palomo, Sara; Gonzalez, Ignacio; Tormo, Jose R.; De La Cruz, Mercedes; Anderson, Matthew; Hill, Russell T.; Vicente, Francisca; Genilloud, Olga; Reyes, Fernando","title":"Kocurin, the true structure of PM181104, an anti-methicillin-resistant Staphylococcus aureus (MRSA) thiazolyl peptide from the marine-derived bacterium Kocuria palustris","journal":"Marine Drugs","year":2013,"volume":"11","issue":"2","pages":"387-398"},"origin_organism":{"id":4556,"type":"Bacterium","genus":"Kocuria","species":"palustris","taxon":{"id":289,"name":"Kocuria","rank":"genus","taxon_db":"lpsn","external_id":"515896","ncbi_id":57493,"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":285,"name":"Micrococcales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":85006},{"id":286,"name":"Micrococcaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":1268}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.3390/md11020387","structure_smiles":"CC1=C2C(=O)N[C@H](C3=NC(=CS3)C(=O)N[C@H](C4=N[C@@H](CS4)C(=O)N[C@H](C(=O)N5CCC[C@H]5C6=NC(=CS6)C7=NC(=CS7)C8=C(C=CC(=N8)C9=NC(=CS9)C(=O)NC(=C)C(=O)N[C@@H](C)C(=O)N3CCC[C@H]3C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C(=N2)O1)CC1=CC=C(C=C1)O)CC1=CC=CC=C1)CC(=O)N","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001640"},{"external_db_name":"npmrd","external_db_code":"NP0011483"}],"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":"C[C@H](NC(=O)C(=C)NC(=O)C1=CSC(=N1)C1=NC2=C(C=C1)C1=NC(=C(C)O1)C(=O)N[C@@H](CC(N)=O)C1=NC(=CS1)C(=O)N[C@@H](CC1=CC=CC=C1)C1=N[C@@H](CS1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C1=NC(=CS1)C1=NC2=CS1)C(=O)N1CCC[C@H]1C(=O)NC(=C)C(=O)NC(=C)C(N)=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=WWWYMYPACSXBTM-GVYUJTEBSA-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":["1-hydroxy-2-unsubstituted benzenoids","2,4-disubstituted thiazoles","2-heteroaryl carboxamides","Alpha amino acid amides","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Azoles","Azolines","Benzene and substituted derivatives","Benzenoids","Beta amino acids and derivatives","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Heteroaromatic compounds","Hydrocarbon derivatives","Imidothioesters","Imidothiolactones","Lactams","Macrolactams","N-acyl-alpha amino acids and derivatives","N-acylpyrrolidines","Oligopeptides","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Oxacyclic compounds","Oxazoles","Peptides","Phenols","Phenylpropanoids and polyketides","Primary carboxylic acid amides","Proline and derivatives","Propargyl-type 1,3-dipolar organic compounds","Pyridines and derivatives","Pyrrolidine carboxylic acids and derivatives","Pyrrolidinecarboxamides","Pyrrolidines","Secondary carboxylic acid amides","Tertiary carboxylic acid amides","Thiazolecarboxamides","Thiazolecarboxylic acids and derivatives","Thiazoles","Thiazolines"],"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 oligopeptides. 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They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001189","name":"N-acyl-alpha amino acids and derivatives","chemont_id":"CHEMONTID:0001189","description":"Compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004322","name":"Proline and derivatives","chemont_id":"CHEMONTID:0004322","description":"Compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom."},{"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/C0001878","name":"Beta amino acids and derivatives","chemont_id":"CHEMONTID:0001878","description":"Amino acids having a (-NH2) group attached to the beta carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004817","name":"2-heteroaryl carboxamides","chemont_id":"CHEMONTID:0004817","description":"Compounds containing a heteroaromatic ring that carries a carboxamide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002008","name":"Thiazolecarboxamides","chemont_id":"CHEMONTID:0002008","description":"Heterocyclic compounds containing a thiazole ring which bears a carboxylic acid amide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003023","name":"N-acylpyrrolidines","chemont_id":"CHEMONTID:0003023","description":"N-Acylated Pyrrolidine derivatives. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002256","name":"Pyrrolidinecarboxamides","chemont_id":"CHEMONTID:0002256","description":"Pyrrolidines in which the pyrrolidine rings is substituted at one or more positions by a carboxamide group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002634","name":"2,4-disubstituted thiazoles","chemont_id":"CHEMONTID:0002634","description":"Compounds containing a thiazole ring substituted at the positions 2 and 3."},{"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/C0000089","name":"Pyridines and derivatives","chemont_id":"CHEMONTID:0000089","description":"Compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003885","name":"Imidothiolactones","chemont_id":"CHEMONTID:0003885","description":"Analogs of imidolactones where the oxygen atom is replaced by a sulfur atom. They have the general structure RC(=N)SR' where the central carbon atom is part of a ring. R,R' =  organyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001664","name":"Tertiary carboxylic acid amides","chemont_id":"CHEMONTID:0001664","description":"Compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000229","name":"Thiazolines","chemont_id":"CHEMONTID:0000229","description":"Heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms."},{"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/C0000083","name":"Oxazoles","chemont_id":"CHEMONTID:0000083","description":"Compounds containing an oxazole ring, which is a five-membered aromatic heterocycle with one  oxygen, one nitrogen, and three carbon atoms. 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Pnictogens are p-block element atoms that are in the group 15 of the periodic table."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["azamacrocycle (CHEBI:52898)","N-acyl-amino acid (CHEBI:51569)","proline derivative (CHEBI:26273)","amino acid amide (CHEBI:22475)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","organic aromatic compound (CHEBI:33659)","carboxamide (CHEBI:37622)","aromatic amide (CHEBI:62733)","thiazoles (CHEBI:48901)","N-acylpyrrolidine (CHEBI:46766)","pyrrolidinecarboxamide (CHEBI:46770)","phenols (CHEBI:33853)","pyridines (CHEBI:26421)","benzenes (CHEBI:22712)","heterocyclic compound (CHEBI:5686)","organosulfur compound (CHEBI:33261)","oxazole (CHEBI:35790)","lactam (CHEBI:24995)","oxacycle (CHEBI:38104)","dipolar compound (CHEBI:51151)","organonitrogen heterocyclic compound (CHEBI:38101)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","oligopeptide (CHEBI:25676)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","amide (CHEBI:32988)","organic heterocyclic compound (CHEBI:24532)","azole (CHEBI:68452)","aromatic carboxylic acid (CHEBI:33859)","pyrrolidines (CHEBI:38260)","benzenoid aromatic compound (CHEBI:33836)","oxygen molecular entity (CHEBI:25806)","nitrogen molecular entity (CHEBI:51143)","peptide (CHEBI:16670)","amino acid (CHEBI:33709)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Cyclic peptides","RiPPs"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}