{"id":19521,"npaid":"NPA019521","original_name":"Cystargolide B","mol_formula":"C17H28N2O6","mol_weight":"356.4190","exact_mass":"356.1947","inchikey":"PDPYJYDVMZXUKQ-ZFQMDJOTSA-N","smiles":"CC(C)C1C(OC1=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)O","cluster_id":2230,"node_id":1769,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C17H28N2O6/c1-7(2)10-13(25-17(10)24)15(21)18-11(8(3)4)14(20)19-12(9(5)6)16(22)23/h7-13H,1-6H3,(H,18,21)(H,19,20)(H,22,23)/t10?,11-,12-,13?/m0/s1","m_plus_h":"357.2020","m_plus_na":"379.1839","origin_reference":{"doi":"10.1021/np501060k","pmid":25769015,"authors":"Gill, Krista A.; Berrué, Fabrice; Arens, Jennifer C.; Carr, Gavin; Kerr, Russell G.","title":"Cystargolides, 20S proteasome inhibitors isolated from Kitasatospora cystarginea","journal":"Journal of Natural Products","year":2015,"volume":"78","issue":"4","pages":"822-826"},"origin_organism":{"id":2416,"type":"Bacterium","genus":"Kitasatospora","species":"cystarginea","taxon":{"id":281,"name":"Kitasatospora","rank":"genus","taxon_db":"lpsn","external_id":"515888","ncbi_id":2063,"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":"10.1021/np501060k","structure_smiles":"CC(C)C1C(OC1=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001440"},{"external_db_name":"npmrd","external_db_code":"NP0013900"}],"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(C)[C@H](NC(=O)[C@@H](NC(=O)C1OC(=O)C1C(C)C)C(C)C)C(O)=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=PDPYJYDVMZXUKQ-ZFQMDJOTSA-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":["Alpha amino acid amides","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Beta propiolactones","Branched fatty acids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dicarboxylic acids and derivatives","Dipeptides","Fatty Acyls","Fatty acids and conjugates","Fatty amides","Heterocyclic fatty acids","Hydrocarbon derivatives","Lactones","Lipids and lipid-like molecules","Methyl-branched fatty acids","N-acyl amines","N-acyl-L-alpha-amino acids","N-acyl-alpha amino acids","N-acyl-alpha amino acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Oxetanes","Peptides","Secondary carboxylic acid amides","Valine and derivatives"],"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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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aliphatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["valine derivative (CHEBI:27267)","N-acyl-L-alpha-amino acid (CHEBI:48927)","amino acid amide (CHEBI:22475)","methyl-branched fatty acid (CHEBI:62499)","heterocyclic fatty acid (CHEBI:48847)","dicarboxylic acid (CHEBI:35692)","fatty amide (CHEBI:29348)","beta-lactone (CHEBI:49043)","carboxamide (CHEBI:37622)","oxetanes (CHEBI:38784)","carboxylic ester (CHEBI:33308)","oxacycle (CHEBI:38104)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","dipeptide (CHEBI:46761)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","N-acyl-amino acid (CHEBI:51569)","lipid (CHEBI:18059)","monocarboxylic acid (CHEBI:25384)","branched-chain fatty acid (CHEBI:35819)","organic heterocyclic compound (CHEBI:24532)","lactone (CHEBI:25000)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","oxygen molecular entity (CHEBI:25806)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Branched fatty acids (FA0102)","Heterocyclic fatty acids (FA0115)","Dicarboxylic acids (FA0117)","N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty Acids and Conjugates (FA01)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["Tripeptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Small peptides"]}}