{"id":32760,"npaid":"NPA032760","original_name":"Pentostatin","mol_formula":"C11H16N4O4","mol_weight":"268.2730","exact_mass":"268.1172","inchikey":"FPVKHBSQESCIEP-JQCXWYLXSA-N","smiles":"OC[C@H]1O[C@@H](N2C=NC3=C2NC=NC[C@H]3O)C[C@@H]1O","cluster_id":6548,"node_id":4536,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C11H16N4O4/c16-3-8-6(17)1-9(19-8)15-5-14-10-7(18)2-12-4-13-11(10)15/h4-9,16-18H,1-3H2,(H,12,13)/t6-,7+,8+,9+/m0/s1","m_plus_h":"269.1245","m_plus_na":"291.1064","origin_reference":{"doi":"10.1111/j.1749-6632.1977.tb21933.x","pmid":null,"authors":"Dion, H. W.; Woo, P. W. K.; Ryder, A.","title":"Isolation and properties of a vidarabine deaminase inhibitor, co vidarabine","journal":"Annals of the New York Academy of Sciences","year":1977,"volume":"284","issue":"1","pages":"21-29"},"origin_organism":{"id":10615,"type":"Bacterium","genus":"Streptomyces","species":"antibioticus NRRL 3238","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":"10.1111/j.1749-6632.1977.tb21933.x","structure_smiles":"OC[C@H]1O[C@@H](N2C=NC3=C2NC=NC[C@H]3O)C[C@@H]1O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"gnps","external_db_code":"CCMSLIB00005435936%Pentostatin%3"},{"external_db_name":"npmrd","external_db_code":"NP0189200"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001979","name":"Imidazodiazepines","chemont_id":"CHEMONTID:0001979","description":"Organic compounds containing an imidazole ring fused to a diazepine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Diazepine is a 7-membered ring consisting of five carbon and two nitrogen atoms."},"smiles":"OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1NC=NC[C@H]2O","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=FPVKHBSQESCIEP-JQCXWYLXSA-N","subclass":null,"ancestors":["1,3-diazepines","Alcohols and polyols","Amidines","Azacyclic compounds","Azoles","Carboxamidines","Chemical entities","Diazepines","Formamidines","Heteroaromatic compounds","Hydrocarbon derivatives","Imidazodiazepines","Imidazoles","N-substituted imidazoles","Organic 1,3-dipolar compounds","Organic compounds","Organic nitrogen compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Primary alcohols","Propargyl-type 1,3-dipolar organic compounds","Secondary alcohols","Substituted imidazoles","Tetrahydrofurans"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as imidazodiazepines. These are organic compounds containing an imidazole ring fused to a diazepine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Diazepine is a 7-membered ring consisting of five carbon and two nitrogen atoms.","substituents":["Imidazo-meta-diazepine","Imidazodiazepine","Meta-diazepine","N-substituted imidazole","Azole","Imidazole","Heteroaromatic compound","Tetrahydrofuran","Secondary alcohol","Amidine","Formamidine","Carboxylic acid amidine","Oxacycle","Azacycle","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Hydrocarbon derivative","Organopnictogen compound","Organonitrogen compound","Organooxygen compound","Primary alcohol","Alcohol","Organic nitrogen compound","Organic oxygen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001979","name":"Imidazodiazepines","chemont_id":"CHEMONTID:0001979","description":"Organic compounds containing an imidazole ring fused to a diazepine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Diazepine is a 7-membered ring consisting of five carbon and two nitrogen atoms."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001337","name":"1,3-diazepines","chemont_id":"CHEMONTID:0001337","description":"Organic compounds containing 1,3-diazepine, a seven-member heterocyclic ring with two nitrogen atoms in positions 1 and 3."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002311","name":"N-substituted imidazoles","chemont_id":"CHEMONTID:0002311","description":"Heterocyclic compounds containing an imidazole ring substituted at position 1."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002648","name":"Tetrahydrofurans","chemont_id":"CHEMONTID:0002648","description":"Heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004144","name":"Heteroaromatic compounds","chemont_id":"CHEMONTID:0004144","description":"Compounds containing an aromatic ring where a carbon atom is linked to an hetero atom."},{"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/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/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004729","name":"Formamidines","chemont_id":"CHEMONTID:0004729","description":"Amidines with the general structure Amidines with the general structure RN=CHN(R')R\\\", where R, R',and R\\\" are any atoms not part of an amide or a thioamide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001045","name":"Carboxamidines","chemont_id":"CHEMONTID:0001045","description":"Carboxylic acid derivatives containing the amidine 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/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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."},{"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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["diazepine (CHEBI:47918)","imidazoles (CHEBI:24780)","oxolanes (CHEBI:26912)","organic aromatic compound (CHEBI:33659)","secondary alcohol (CHEBI:35681)","dipolar compound (CHEBI:51151)","oxacycle (CHEBI:38104)","formamidines (CHEBI:51917)","carboxamidine (CHEBI:35359)","organonitrogen heterocyclic compound (CHEBI:38101)","primary alcohol (CHEBI:15734)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic molecule (CHEBI:72695)","imidazodiazepine (CHEBI:39305)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","azole (CHEBI:68452)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","amidine (CHEBI:2634)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]}}