{"id":2280,"npaid":"NPA002280","original_name":"TMC-2A","mol_formula":"C28H34N4O9","mol_weight":"570.5990","exact_mass":"570.2326","inchikey":"ODKDMMTXTVCCLJ-BVSLBCMMSA-N","smiles":"COC1=C(C=C2C[C@H](N(CC2=C1O)C(=O)[C@H](CC3=CNC4=CC=CC=C43)N)C(=O)N[C@@H](CC(CO)CO)C(=O)O)O","cluster_id":1373,"node_id":1155,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C28H34N4O9/c1-41-25-23(35)9-15-8-22(26(37)31-21(28(39)40)6-14(12-33)13-34)32(11-18(15)24(25)36)27(38)19(29)7-16-10-30-20-5-3-2-4-17(16)20/h2-5,9-10,14,19,21-22,30,33-36H,6-8,11-13,29H2,1H3,(H,31,37)(H,39,40)/t19-,21-,22-/m0/s1","m_plus_h":"571.2399","m_plus_na":"593.2218","origin_reference":{"doi":"10.7164/antibiotics.50.646","pmid":9315076,"authors":"Nonaka, Nobuaki; Asai, Yasuyuki; Nishio, Maki; Takahashi, Kohei; Okuda, Toru; Tanaka, Sumiko; Sugita, Takahisa; Ohnuki, Tetsuo; Komatsubara, Saburo","title":"TMC-2A, -2B and -2C, novel dipeptidyl peptidase IV inhibitors produced by Aspergillus oryzae A374. I. Taxonomy of producing strain, fermentation, and biochemical properties","journal":"Journal of Antibiotics","year":1997,"volume":"50","issue":"8","pages":"646-652"},"origin_organism":{"id":1536,"type":"Fungus","genus":"Aspergillus","species":"oryzae A374","taxon":{"id":1237,"name":"Aspergillus","rank":"genus","taxon_db":"mycobank","external_id":"7248","ncbi_id":5052,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751},{"id":617,"name":"Ascomycota","rank":"phylum","taxon_db":"mycobank","external_id":"90031","ncbi_id":4890},{"id":1212,"name":"Eurotiomycetes","rank":"class","taxon_db":"mycobank","external_id":"501483","ncbi_id":147545},{"id":1235,"name":"Eurotiales","rank":"order","taxon_db":"mycobank","external_id":"90472","ncbi_id":5042},{"id":1236,"name":"Aspergillaceae","rank":"family","taxon_db":"mycobank","external_id":"80489","ncbi_id":1131492}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.50.646","structure_smiles":"COC1=C(C=C2C[C@H](N(CC2=C1O)C(=O)[C@H](CC3=CNC4=CC=CC=C43)N)C(=O)N[C@@H](CC(CO)CO)C(=O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001621"}],"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":"COC1=C(O)C=C2C[C@H](N(CC2=C1O)C(=O)[C@@H](N)CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC(CO)CO)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=ODKDMMTXTVCCLJ-BVSLBCMMSA-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","1-hydroxy-4-unsubstituted benzenoids","3-alkylindoles","Alcohols and polyols","Alkyl aryl ethers","Alpha amino acid amides","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Anisoles","Aralkylamines","Azacyclic compounds","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Monoalkylamines","Monocarboxylic acids and derivatives","N-acyl-L-alpha-amino acids","N-acyl-alpha amino acids","N-acyl-alpha amino acids and derivatives","Oligopeptides","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Peptides","Phenol ethers","Phenols","Primary alcohols","Primary amines","Pyrroles","Secondary carboxylic acid amides","Substituted pyrroles","Tertiary carboxylic acid amides","Tetrahydroisoquinolines","Tryptamines 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 oligopeptides. 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3-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000138","name":"Anisoles","chemont_id":"CHEMONTID:0000138","description":"Organic compounds containing a methoxybenzene or a derivative thereof."},{"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/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000128","name":"Alkyl aryl ethers","chemont_id":"CHEMONTID:0000128","description":"Organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl 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