{"id":24884,"npaid":"NPA024884","original_name":"Ala-geninthiocin","mol_formula":"C50H49N15O14S","mol_weight":"1116.1000","exact_mass":"1115.3304","inchikey":"BUWWXQACKZTOAC-OCVOMCNHSA-N","smiles":"CC=C1C2=NC(=CO2)C(=O)NC(=C)C(=O)N[C@H](C(=O)NC(=C)C3=NC(=C(O3)C)C(=O)NC(=C)C(=O)NC(=C)C4=NC(=CO4)C5=C(C=CC(=N5)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C6=NC(=CS6)C(=O)N[C@H](C(=O)N1)[C@@H](C)O)C(C)C","cluster_id":275,"node_id":249,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C50H49N15O14S/c1-12-28-49-61-31(16-78-49)42(72)54-22(7)40(70)63-33(18(2)3)44(74)57-24(9)48-65-35(26(11)79-48)46(76)55-21(6)39(69)56-23(8)47-60-30(15-77-47)36-27(50-62-32(17-80-50)43(73)64-34(25(10)66)45(75)59-28)13-14-29(58-36)41(71)53-20(5)38(68)52-19(4)37(51)67/h12-18,25,33-34,66H,4-9H2,1-3,10-11H3,(H2,51,67)(H,52,68)(H,53,71)(H,54,72)(H,55,76)(H,56,69)(H,57,74)(H,59,75)(H,63,70)(H,64,73)/t25-,33+,34+/m1/s1","m_plus_h":"1116.3377","m_plus_na":"1138.3196","origin_reference":{"doi":"10.1038/s41429-018-0115-2","pmid":30356080,"authors":"Iniyan AM; Sudarman E; Wink J; Kannan RR; Vincent SGP","title":"Ala-geninthiocin, a new broad spectrum thiopeptide antibiotic, produced by a marine Streptomyces sp. ICN19.","journal":"Journal of Antibiotics","year":2019,"volume":"72","issue":"2","pages":"99-105"},"origin_organism":{"id":8859,"type":"Bacterium","genus":"Streptomyces","species":"sp. ICN19","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/s41429-018-0115-2","structure_smiles":"CC=C1C2=NC(=CO2)C(=O)NC(=C)C(=O)N[C@H](C(=O)NC(=C)C3=NC(=C(O3)C)C(=O)NC(=C)C(=O)NC(=C)C4=NC(=CO4)C5=C(C=CC(=N5)C(=O)NC(=C)C(=O)NC(=C)C(=O)N)C6=NC(=CS6)C(=O)N[C@H](C(=O)N1)[C@@H](C)O)C(C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0018840"}],"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":"[H][C@](C)(O)[C@]1([H])N=C(O)C2=CSC(=N2)C2=C(N=C(C=C2)C(=O)NC(=C)C(O)=NC(=C)C(O)=N)C2=COC(=N2)C(=C)N=C(O)C(=C)N=C(O)C2=C(C)OC(=N2)C(=C)N=C(O)[C@@]([H])(N=C(O)C(=C)N=C(O)C2=COC(=N2)C(=CC)N=C1O)C(C)C","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=BUWWXQACKZTOAC-OCVOMCNHSA-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":["2-heteroaryl carboxamides","Alcohols and polyols","Amino acids, peptides, and analogues","Azacyclic compounds","Azoles","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Cyclic carboximidic acids","Cyclic peptides","Heteroaromatic compounds","Hydrocarbon derivatives","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","Oxacyclic compounds","Oxazoles","Peptides","Polyols","Propargyl-type 1,3-dipolar organic compounds","Pyridinecarboxylic acids and derivatives","Pyridines and derivatives","Secondary alcohols","Secondary carboxylic acid amides","Thiazoles"],"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 cyclic peptides. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["aromatic carboxylic acid (CHEBI:33859)","pyridinemonocarboxylic acid (CHEBI:26420)","organic aromatic compound (CHEBI:33659)","carboxamide (CHEBI:37622)","thiazoles (CHEBI:48901)","oxazole (CHEBI:35790)","carboximidic acid (CHEBI:48378)","secondary alcohol (CHEBI:35681)","dipolar compound (CHEBI:51151)","polyol (CHEBI:26191)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","cyclic peptide (CHEBI:23449)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","pyridines (CHEBI:26421)","organooxygen compound (CHEBI:36963)","amide (CHEBI:32988)","azole (CHEBI:68452)","oxygen molecular entity (CHEBI:25806)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Cyclic peptides","RiPPs"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}