{"id":20626,"npaid":"NPA020626","original_name":"Benarthin","mol_formula":"C17H25N5O7","mol_weight":"411.4150","exact_mass":"411.1754","inchikey":"RYFDAFYFFUVLNW-QRTLGDNMSA-N","smiles":"C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C1=C(C(=CC=C1)O)O)O","cluster_id":34,"node_id":33,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C17H25N5O7/c1-8(23)12(16(28)29)22-15(27)10(5-3-7-20-17(18)19)21-14(26)9-4-2-6-11(24)13(9)25/h2,4,6,8,10,12,23-25H,3,5,7H2,1H3,(H,21,26)(H,22,27)(H,28,29)(H4,18,19,20)/t8-,10+,12+/m1/s1","m_plus_h":"412.1827","m_plus_na":"434.1646","origin_reference":{"doi":"10.7164/antibiotics.45.1084","pmid":1355472,"authors":"Hatsu M; Naganawa H; Aoyagi T; Takeuchi T","title":"Benarthin: a new inhibitor of pyroglutamyl peptidase. II. Physico-chemical properties and structure determination","journal":"Journal of Antibiotics","year":1992,"volume":"45","issue":"7","pages":"1084-1087"},"origin_organism":{"id":5883,"type":"Bacterium","genus":"Streptomyces","species":"xanthophaeus NJ244-SF1","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":["10.7164/antibiotics.45.1088"],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.7164/antibiotics.45.1084","structure_smiles":"C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C1=C(C(=CC=C1)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0004776"}],"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":"C[C@@H](O)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)C1=C(O)C(O)=CC=C1)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=RYFDAFYFFUVLNW-QRTLGDNMSA-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","Alcohols and polyols","Alpha amino acid amides","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Benzamides","Benzene and substituted derivatives","Benzenediols","Benzenoids","Benzoic acids and derivatives","Benzoyl derivatives","Beta hydroxy acids and derivatives","Carbonyl compounds","Carboximidamides","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Catechols","Chemical entities","Dipeptides","Fatty Acyls","Fatty amides","Guanidines","Hippuric acids and derivatives","Hydrocarbon derivatives","Hydroxy acids and derivatives","Hydroxybenzoic acid derivatives","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","N-acyl amines","N-acyl-L-alpha-amino acids","N-acyl-alpha amino acids","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","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Peptides","Phenols","Propargyl-type 1,3-dipolar organic compounds","Salicylamides","Salicylic acid and derivatives","Secondary alcohols","Secondary carboxylic acid amides","Vinylogous acids"],"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. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.","substituents":["Alpha-dipeptide","N-acyl-alpha-amino acid","N-acyl-alpha amino acid or derivatives","Hippuric acid or derivatives","N-acyl-l-alpha-amino acid","Alpha-amino acid amide","N-substituted-alpha-amino acid","Alpha-amino acid or derivatives","Salicylamide","Salicylic acid or derivatives","Benzamide","Benzoic acid or derivatives","Benzoyl","Catechol","Beta-hydroxy acid","Phenol","1-hydroxy-2-unsubstituted benzenoid","1-hydroxy-4-unsubstituted benzenoid","Benzenoid","Fatty amide","Fatty acyl","Monocyclic benzene moiety","N-acyl-amine","Hydroxy acid","Vinylogous acid","Carboxamide group","Secondary carboxylic acid amide","Secondary alcohol","Guanidine","Carboxylic acid","Carboximidamide","Propargyl-type 1,3-dipolar organic compound","Organic 1,3-dipolar compound","Monocarboxylic acid or derivatives","Organic oxygen compound","Organic nitrogen compound","Alcohol","Carbonyl group","Hydrocarbon derivative","Organic oxide","Organopnictogen compound","Organooxygen compound","Organonitrogen compound","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004830","name":"Dipeptides","chemont_id":"CHEMONTID:0004830","description":"Organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000348","name":"Peptides","chemont_id":"CHEMONTID:0000348","description":"Compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000179","name":"Hippuric acids and derivatives","chemont_id":"CHEMONTID:0000179","description":"Compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004148","name":"N-acyl-L-alpha-amino acids","chemont_id":"CHEMONTID:0004148","description":"N-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002309","name":"Alpha amino acid amides","chemont_id":"CHEMONTID:0002309","description":"Amide derivatives of alpha amino acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002515","name":"Salicylamides","chemont_id":"CHEMONTID:0002515","description":"Carboxamide derivatives of salicylic acid. Salicylic acid is the ortho-hydroxylated derivative of benzoic acid."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000135","name":"Catechols","chemont_id":"CHEMONTID:0000135","description":"Compounds containing a 1,2-benzenediol moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001713","name":"Beta hydroxy acids and derivatives","chemont_id":"CHEMONTID:0001713","description":"Compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom."},{"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/C0001096","name":"N-acyl amines","chemont_id":"CHEMONTID:0001096","description":"Compounds containing a fatty acid moiety linked to an amine group through an ester linkage."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003889","name":"Vinylogous acids","chemont_id":"CHEMONTID:0003889","description":"Organic compounds containing a hydroxyl group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000375","name":"Guanidines","chemont_id":"CHEMONTID:0000375","description":"Compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001663","name":"Secondary carboxylic acid amides","chemont_id":"CHEMONTID:0001663","description":"Compounds containing a secondary carboxylic acid amide functional group, with the general structure RC(=O)N(R')H (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003633","name":"Propargyl-type 1,3-dipolar organic compounds","chemont_id":"CHEMONTID:0003633","description":"Organic 1,3-dipolar compounds with the general structure  X#N+-Z- <-> X-=N+=Z <-> X-=N-Z+ <-> X-N=Z (X = C or O, Z = C, N, or O)."},{"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/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001831","name":"Carbonyl compounds","chemont_id":"CHEMONTID:0001831","description":"Organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004150","name":"Hydrocarbon derivatives","chemont_id":"CHEMONTID:0004150","description":"Derivatives of hydrocarbons obtained by substituting one or more carbon atoms by an heteroatom. They contain at least one carbon atom and heteroatom."},{"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. Pnictogens are p-block element atoms that are in the group 15 of the periodic table."}],"molecular_framework":"Aromatic homomonocyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:68888","annotations":["peptide"]}],"predicted_chebi_terms":["benzamides (CHEBI:22702)","N-acylglycine (CHEBI:16180)","phenols (CHEBI:33853)","N-acyl-L-alpha-amino acid (CHEBI:48927)","amino acid amide (CHEBI:22475)","salicylamides (CHEBI:53443)","carbonyl compound (CHEBI:36586)","catechols (CHEBI:33566)","3-hydroxy carboxylic acid (CHEBI:61355)","fatty amide (CHEBI:29348)","enone (CHEBI:51689)","enol (CHEBI:33823)","guanidines (CHEBI:24436)","secondary alcohol (CHEBI:35681)","carboxamide (CHEBI:37622)","dipolar compound (CHEBI:51151)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","organonitrogen compound (CHEBI:35352)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","dipeptide (CHEBI:46761)","chemical entity (CHEBI:24431)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","N-acyl-amino acid (CHEBI:51569)","hydroxybenzoic acid (CHEBI:24676)","benzenediols (CHEBI:33570)","hydroxy carboxylic acid (CHEBI:24669)","lipid (CHEBI:18059)","nitrogen molecular entity (CHEBI:51143)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","amide (CHEBI:32988)"],"classification_version":"2.1","predicted_lipidmaps_terms":["N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["Dipeptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Small peptides"]}}