{"id":12477,"npaid":"NPA012477","original_name":"Plw-alpha","mol_formula":"C82H136N22O21S","mol_weight":"1798.1900","exact_mass":"1796.9971","inchikey":"BQGBJFSYHVCAAH-UHFFFAOYSA-N","smiles":"CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(N)CCSC)C(=O)NC(CO)C(O)NC(CCCCN)C(=O)NC(C(C)CC)C(=O)NC(CCC(O)=O)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCCN)C(=O)NC(CC(O)=O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC1=CC=CC=C1)C=O","cluster_id":353,"node_id":318,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C82H136N22O21S/c1-8-46(3)66(103-76(120)56(29-18-21-38-85)98-79(123)62(45-106)102-81(125)67(47(4)9-2)104-75(119)55(28-17-20-37-84)96-70(114)53(86)35-40-126-7)80(124)99-59(32-34-64(108)109)72(116)92-49(6)69(113)95-58(31-33-63(87)107)71(115)91-48(5)68(112)94-57(30-22-39-90-82(88)89)73(117)97-54(27-16-19-36-83)74(118)101-61(43-65(110)111)78(122)100-60(42-51-25-14-11-15-26-51)77(121)93-52(44-105)41-50-23-12-10-13-24-50/h10-15,23-26,44,46-49,52-62,66-67,79,98,106,123H,8-9,16-22,27-43,45,83-86H2,1-7H3,(H2,87,107)(H,91,115)(H,92,116)(H,93,121)(H,94,112)(H,95,113)(H,96,114)(H,97,117)(H,99,124)(H,100,122)(H,101,118)(H,102,125)(H,103,120)(H,104,119)(H,108,109)(H,110,111)(H4,88,89,90)","m_plus_h":"1798.0044","m_plus_na":"1819.9863","origin_reference":{"doi":"10.1099/00221287-147-3-643","pmid":11238971,"authors":"Holo, Helge; Jeknic, Zoran; Stevanovic, Stefan; Daeschel, Mark; Nes, Ingolf F.","title":"Plantaricin W from Lactobacillus plantarum belongs to a new family of two-peptide lantibiotics","journal":"Microbiology","year":2001,"volume":"147","issue":"3","pages":"643-651"},"origin_organism":{"id":3801,"type":"Bacterium","genus":"Lactobacillus","species":"plantarum","taxon":{"id":399,"name":"Lactobacillus","rank":"genus","taxon_db":"lpsn","external_id":"517058","ncbi_id":1578,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":372,"name":"Firmicutes","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1239},{"id":373,"name":"Bacilli","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":91061},{"id":393,"name":"Lactobacillales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":186826},{"id":398,"name":"Lactobacillaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":33958}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1099/00221287-147-3-643","structure_smiles":"CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(N)CCSC)C(=O)NC(CO)C(O)NC(CCCCN)C(=O)NC(C(C)CC)C(=O)NC(CCC(O)=O)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCCN)C(=O)NC(CC(O)=O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC1=CC=CC=C1)C=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0003628"}],"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)C(NC(=O)C(CCCCN)NC(=O)C(N)CCSC)C(=O)NC(CO)C(O)NC(CCCCN)C(=O)NC(C(C)CC)C(=O)NC(CCC(O)=O)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(C)C(=O)NC(CCCNC(N)=N)C(=O)NC(CCCCN)C(=O)NC(CC(O)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C=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=BQGBJFSYHVCAAH-UHFFFAOYSA-N","subclass":null,"ancestors":["Alanine and derivatives","Alcohols and polyols","Aldehydes","Alkanolamines","Alpha amino acid amides","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Amphetamines and derivatives","Arginine and derivatives","Aspartic acid and derivatives","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboximidamides","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dialkylamines","Dialkylthioethers","Dicarboxylic acids and derivatives","Fatty Acyls","Fatty amides","Glutamic acid and derivatives","Glutamine and derivatives","Guanidines","Hemiaminals","Hydrocarbon derivatives","Imines","Isoleucine and derivatives","Lipids and lipid-like molecules","Methionine and derivatives","Monoalkylamines","N-acyl amines","N-acyl-alpha amino acids and derivatives","Organic Polymers","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Peptides","Phenethylamines","Phenylalanine and derivatives","Polypeptides","Primary alcohols","Primary amines","Primary carboxylic acid amides","Secondary amines","Secondary carboxylic acid amides","Sulfenyl compounds","Thioethers"],"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","Alpha peptide","Arginine or derivatives","Phenylalanine or derivatives","Glutamic acid or derivatives","Glutamine or derivatives","Methionine or derivatives","Aspartic acid or derivatives","Isoleucine or derivatives","N-acyl-alpha amino acid or derivatives","Alpha-amino acid amide","Alanine or derivatives","N-substituted-alpha-amino acid","Alpha-amino acid or derivatives","Amphetamine or derivatives","N-acyl-amine","Fatty amide","Dicarboxylic acid or derivatives","Monocyclic benzene moiety","Fatty acyl","Benzenoid","Secondary carboxylic acid amide","Hemiaminal","Carboxamide group","Guanidine","Primary carboxylic acid amide","Amino acid","Amino acid or derivatives","Alkanolamine","Dialkylthioether","Sulfenyl compound","Carboximidamide","Carboxylic acid derivative","Carboxylic acid","Secondary aliphatic amine","Thioether","Secondary amine","Organooxygen compound","Organic 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derivatives","chemont_id":"CHEMONTID:0004320","description":"Compounds containing arginine or a derivative thereof resulting from reaction of arginine 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/C0004321","name":"Phenylalanine and derivatives","chemont_id":"CHEMONTID:0004321","description":"Compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine 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/C0004323","name":"Glutamic acid and derivatives","chemont_id":"CHEMONTID:0004323","description":"Compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a 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(R1R2N)(R3R4N)C=N-R5."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001088","name":"Hemiaminals","chemont_id":"CHEMONTID:0001088","description":"Compounds comprising the hemiaminal functional group, with the general formula R2C(OH)NR2 where R can by a hydrogen or an alkyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003862","name":"Dialkylthioethers","chemont_id":"CHEMONTID:0003862","description":"Organosulfur compounds containing a thioether group that is substituted by two alkyl groups."},{"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/C0003152","name":"Carboximidamides","chemont_id":"CHEMONTID:0003152","description":"Organonitrogen compounds with the general formula RN=CN(R')(R''), (R,R',R'' = H or organyl group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003260","name":"Sulfenyl compounds","chemont_id":"CHEMONTID:0003260","description":"Organosulfur compounds a sulfenyl group with the general formula RS (R = organyl)."},{"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/C0004557","name":"Organopnictogen compounds","chemont_id":"CHEMONTID:0004557","description":"Compounds containing a bond between carbon a pnictogen atom. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["peptide (CHEBI:16670)","arginine derivative (CHEBI:22617)","phenylalanine derivative (CHEBI:25985)","glutamic acid derivative (CHEBI:24315)","glutamine derivative (CHEBI:70813)","aspartic acid derivative (CHEBI:22661)","alpha-amino acid (CHEBI:33704)","methionine derivative (CHEBI:25230)","isoleucine derivative (CHEBI:24899)","N-acyl-amino acid (CHEBI:51569)","amino acid amide (CHEBI:22475)","alanine derivative (CHEBI:22278)","amphetamines (CHEBI:35338)","dicarboxylic acid (CHEBI:35692)","fatty amide (CHEBI:29348)","carboxamide (CHEBI:37622)","amino acid (CHEBI:33709)","guanidines (CHEBI:24436)","hemiaminal (CHEBI:73080)","aliphatic sulfide (CHEBI:22327)","secondary amino compound (CHEBI:50995)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organonitrogen compound (CHEBI:35352)","organosulfur compound (CHEBI:33261)","organic oxide (CHEBI:25701)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","primary alcohol (CHEBI:15734)","alkylamine (CHEBI:13759)","imine (CHEBI:24783)","aldehyde (CHEBI:17478)","organic molecule (CHEBI:72695)","polypeptide (CHEBI:15841)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","primary amine (CHEBI:32877)","lipid (CHEBI:18059)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","amino alcohol (CHEBI:22478)","organic sulfide (CHEBI:16385)","secondary amine (CHEBI:32863)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","carbonyl compound (CHEBI:36586)","polymer (CHEBI:60027)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Dicarboxylic acids (FA0117)","N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["RiPPs"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}