{"id":1595,"npaid":"NPA001595","original_name":"Aeruginosin 102 B","mol_formula":"C33H44N6O11S","mol_weight":"732.8130","exact_mass":"732.2789","inchikey":"GIQUSRUOIKSAJD-PEBUMYOCSA-N","smiles":"C1C[C@H](C(N(C1)C(=N)N)O)NC(=O)C2CC3CCC(CC3N2C(=O)[C@@H](CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC=C(C=C5)OS(=O)(=O)O)O)O","cluster_id":283,"node_id":257,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C33H44N6O11S/c34-33(35)38-13-1-2-24(31(38)45)36-29(43)27-16-20-7-10-22(41)17-26(20)39(27)32(46)25(14-18-3-8-21(40)9-4-18)37-30(44)28(42)15-19-5-11-23(12-6-19)50-51(47,48)49/h3-6,8-9,11-12,20,22,24-28,31,40-42,45H,1-2,7,10,13-17H2,(H3,34,35)(H,36,43)(H,37,44)(H,47,48,49)/t20?,22?,24-,25-,26?,27?,28-,31?/m1/s1","m_plus_h":"733.2862","m_plus_na":"755.2681","origin_reference":{"doi":"10.1016/0040-4020(96)00890-3","pmid":null,"authors":"Matsuda, Hisashi; Okino, Tatsufumi; Murakami, Masahiro; Yamaguchi, Katsumi","title":"Aeruginosins 102-A and B, new thrombin inhibitors from the cyanobacterium Microcystis viridis (NIES-102)","journal":"Tetrahedron","year":1996,"volume":"52","issue":"46","pages":"14501-14506"},"origin_organism":{"id":360,"type":"Bacterium","genus":"Cyanobacterium","species":"sp.","taxon":{"id":470,"name":"Cyanobacterium","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":102234,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117},{"id":418,"name":"Cyanophyceae","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":466,"name":"Chroococcales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1118},{"id":469,"name":"Cyanobacteriaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":null}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1016/0040-4020(96)00890-3","structure_smiles":"C1C[C@H](C(N(C1)C(=N)N)O)NC(=O)C2CC3CCC(CC3N2C(=O)[C@@H](CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC=C(C=C5)OS(=O)(=O)O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[],"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":"NC(=N)N1CCC[C@@H](NC(=O)C2CC3CCC(O)CC3N2C(=O)[C@@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](O)CC2=CC=C(OS(O)(=O)=O)C=C2)C1O","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=GIQUSRUOIKSAJD-PEBUMYOCSA-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","Alcohols and polyols","Alkanolamines","Alpha amino acid amides","Alpha amino acids and derivatives","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Amphetamines and derivatives","Arylsulfates","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboximidamides","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Cyclic alcohols and derivatives","Dipeptides","Fatty Acyls","Fatty amides","Guanidines","Hydrocarbon derivatives","Imines","Indoles and derivatives","Lipids and lipid-like molecules","N-acyl-alpha amino acids and derivatives","N-acylpyrrolidines","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organic sulfuric acids and derivatives","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Peptides","Phenethylamines","Phenols","Phenoxy compounds","Phenylsulfates","Piperidines","Pyrrolidine carboxylic acids and derivatives","Pyrrolidinecarboxamides","Pyrrolidines","Secondary alcohols","Secondary carboxylic acid amides","Sulfuric acid esters","Sulfuric acid monoesters","Tertiary carboxylic acid amides"],"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 or derivatives","Alpha-amino acid amide","Phenylsulfate","Alpha-amino acid or derivatives","Amphetamine or derivatives","Arylsulfate","Indole or derivatives","Phenoxy compound","Pyrrolidine carboxylic acid or derivatives","Pyrrolidine-2-carboxamide","N-acylpyrrolidine","1-hydroxy-2-unsubstituted benzenoid","Phenol","Monocyclic benzene moiety","Piperidine","Fatty amide","Fatty acyl","Sulfuric acid ester","Sulfate-ester","Sulfuric acid monoester","Benzenoid","Pyrrolidine","Organic sulfuric acid or derivatives","Tertiary carboxylic acid amide","Cyclic alcohol","Carboxamide group","Guanidine","Secondary carboxylic acid amide","Secondary alcohol","Carboximidamide","Organoheterocyclic compound","Alkanolamine","Azacycle","Imine","Hydrocarbon derivative","Alcohol","Carbonyl group","Organic oxide","Organopnictogen compound","Organic nitrogen compound","Organic oxygen compound","Organonitrogen compound","Organooxygen compound","Aromatic heteropolycyclic 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/C0001189","name":"N-acyl-alpha amino acids and derivatives","chemont_id":"CHEMONTID:0001189","description":"Compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen 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/C0002626","name":"Phenylsulfates","chemont_id":"CHEMONTID:0002626","description":"Compounds containing a sulfuric acid group conjugated to a phenyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000188","name":"Amphetamines and derivatives","chemont_id":"CHEMONTID:0000188","description":"Organic compounds containing or derived from 1-phenylpropan-2-amine."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000211","name":"Indoles and derivatives","chemont_id":"CHEMONTID:0000211","description":"Organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004742","name":"Phenoxy compounds","chemont_id":"CHEMONTID:0004742","description":"Aromatic compounds contaning a phenoxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002256","name":"Pyrrolidinecarboxamides","chemont_id":"CHEMONTID:0002256","description":"Pyrrolidines in which the pyrrolidine rings is substituted at one or more positions by a carboxamide group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003023","name":"N-acylpyrrolidines","chemont_id":"CHEMONTID:0003023","description":"N-Acylated Pyrrolidine derivatives. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"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/C0000195","name":"Piperidines","chemont_id":"CHEMONTID:0000195","description":"Compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001185","name":"Sulfuric acid monoesters","chemont_id":"CHEMONTID:0001185","description":"Organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000331","name":"Fatty amides","chemont_id":"CHEMONTID:0000331","description":"Carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001664","name":"Tertiary carboxylic acid amides","chemont_id":"CHEMONTID:0001664","description":"Compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H)."},{"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/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/C0001292","name":"Cyclic alcohols and derivatives","chemont_id":"CHEMONTID:0001292","description":"Organic compounds containing an aliphatic ring substituted with at least one hydroxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002460","name":"Alkanolamines","chemont_id":"CHEMONTID:0002460","description":"Organic compounds that carry a hydroxy and an amino functional groups on an alkane backbone."},{"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/C0004139","name":"Azacyclic compounds","chemont_id":"CHEMONTID:0004139","description":"Organic compounds containing an heterocycle with at least one nitrogen atom and one carbon atom linked to each other."},{"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. 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Pnictogens are p-block element atoms that are in the group 15 of the periodic table."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["N-acyl-amino acid (CHEBI:51569)","amino acid amide (CHEBI:22475)","aryl sulfate (CHEBI:37919)","amphetamines (CHEBI:35338)","indoles (CHEBI:24828)","benzenes (CHEBI:22712)","pyrrolidinecarboxamide (CHEBI:46770)","N-acylpyrrolidine (CHEBI:46766)","phenols (CHEBI:33853)","piperidines (CHEBI:26151)","sulfuric ester (CHEBI:26819)","fatty amide (CHEBI:29348)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","guanidines (CHEBI:24436)","organic hydroxy compound (CHEBI:33822)","amino alcohol (CHEBI:22478)","organonitrogen compound (CHEBI:35352)","organonitrogen heterocyclic compound (CHEBI:38101)","carbonyl compound (CHEBI:36586)","organic molecule (CHEBI:72695)","imine (CHEBI:24783)","organic oxide (CHEBI:25701)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","dipeptide (CHEBI:46761)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","sulfuric acid derivative (CHEBI:37826)","benzenoid aromatic compound (CHEBI:33836)","primary amine (CHEBI:32877)","organic heterocyclic compound (CHEBI:24532)","pyrrolidines (CHEBI:38260)","lipid (CHEBI:18059)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty amides (FA08)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":["Aeruginosins","Linear peptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}