{"id":20344,"npaid":"NPA020344","original_name":"Coelimycin P1","mol_formula":"C17H20N2O4S","mol_weight":"348.4240","exact_mass":"348.1144","inchikey":"RHGMVWUZXGSXCT-IAGKGVPHSA-N","smiles":"C/C=C/C(=O)/C/1=C/C(=C\\2/C=CCCN2)/SC[C@@H](C(=O)O1)NC(=O)C","cluster_id":6443,"node_id":4456,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C17H20N2O4S/c1-3-6-14(21)15-9-16(12-7-4-5-8-18-12)24-10-13(17(22)23-15)19-11(2)20/h3-4,6-7,9,13,18H,5,8,10H2,1-2H3,(H,19,20)/b6-3+,15-9-,16-12+/t13-/m0/s1","m_plus_h":"349.1217","m_plus_na":"371.1036","origin_reference":{"doi":"10.1039/C2SC20410J","pmid":null,"authors":"Gomez-Escribano, JP; Song, L; Fox, DJ; Yeo, V; Bibb, MJ; Challis, GL","title":"Structure and biosynthesis of the unusual polyketide alkaloid coelimycin P1, a metabolic product of the cpk gene cluster of Streptomyces coelicolor M145","journal":"Chemical Science","year":2012,"volume":"3","issue":"9","pages":"2716-2720"},"origin_organism":{"id":314,"type":"Bacterium","genus":"Streptomyces","species":"coelicolor M145","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":"10.1039/C2SC20410J","structure_smiles":"C/C=C/C(=O)/C/1=C/C(=C\\2/C=CCCN2)/SC[C@@H](C(=O)O1)NC(=O)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000038"},{"external_db_name":"npmrd","external_db_code":"NP0170100"}],"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)=C(\\[H])C(=O)C1=C(\\[H])/C(/SC[C@]([H])(N=C(C)O)C(=O)O\\1)=C1\\NCCC=C1","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=RHGMVWUZXGSXCT-IAGKGVPHSA-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":["Acryloyl compounds","Alpha amino acid esters","Alpha amino acids and derivatives","Alpha,beta-unsaturated carbonyl compounds","Alpha,beta-unsaturated ketones","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Dialkylamines","Enamines","Enol esters","Enones","Hydrocarbon derivatives","Hydropyridines","Ketones","Lactones","Monocarboxylic acids and derivatives","N-acyl-alpha amino acids and 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","Organosulfur compounds","Oxacyclic compounds","Propargyl-type 1,3-dipolar organic compounds","Pyridines and derivatives","Secondary amines","Thioenol ethers","Thioethers"],"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 n-acyl-alpha amino acids and derivatives. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["alpha-amino acid ester (CHEBI:46874)","dihydropyridine (CHEBI:50075)","enone (CHEBI:51689)","ester (CHEBI:35701)","olefinic compound (CHEBI:78840)","organic sulfide (CHEBI:16385)","lactone (CHEBI:25000)","ketone (CHEBI:17087)","dipolar compound (CHEBI:51151)","oxacycle (CHEBI:38104)","carbonyl compound (CHEBI:36586)","enamine (CHEBI:47989)","secondary amino compound (CHEBI:50995)","carboximidic acid (CHEBI:48378)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","N-acyl-amino acid (CHEBI:51569)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","organonitrogen compound (CHEBI:35352)","organic heterocyclic compound (CHEBI:24532)","pyridines (CHEBI:26421)","oxygen molecular entity (CHEBI:25806)","alpha,beta-unsaturated ketone (CHEBI:51721)","carboxylic ester (CHEBI:33308)","organosulfur compound (CHEBI:33261)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","secondary amine (CHEBI:32863)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Polyketides"],"superclass_results":[]}}