{"id":11799,"npaid":"NPA011799","original_name":"Nucleocidin","mol_formula":"C10H13FN6O6S","mol_weight":"364.3150","exact_mass":"364.0601","inchikey":"LTBCQBSAWAZBDF-MLTZYSBQSA-N","smiles":"C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@](O3)(COS(=O)(=O)N)F)O)O","cluster_id":4515,"node_id":3304,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C10H13FN6O6S/c11-10(1-22-24(13,20)21)6(19)5(18)9(23-10)17-3-16-4-7(12)14-2-15-8(4)17/h2-3,5-6,9,18-19H,1H2,(H2,12,14,15)(H2,13,20,21)/t5-,6+,9-,10-/m1/s1","m_plus_h":"365.0674","m_plus_na":"387.0493","origin_reference":{"doi":"10.1021/ja01034a046","pmid":5776261,"authors":"Morton, George O; Lancaster, John E; Van Lear, George E; Fulmor, William; Meyer, Walter E","title":"Structure of nucleocidin. III. Revised structure","journal":"Journal of the American Chemical Society","year":1969,"volume":"91","issue":"6","pages":"1535-1537"},"origin_organism":{"id":3898,"type":"Bacterium","genus":"Streptomyces","species":"sp.","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":"10.1021/ja01034a046","structure_smiles":"C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@](O3)(COS(=O)(=O)N)F)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001387"},{"external_db_name":"npmrd","external_db_code":"NP0021739"},{"external_db_name":"cmmc","external_db_code":"https://cmmc-kb.gnps2.org/structurepage/?inchikey=LTBCQBSAWAZBDF-MLTZYSBQSA-N"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000479","name":"Purine nucleosides","chemont_id":"CHEMONTID:0000479","description":"Compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety."},"smiles":"Nc1ncnc2n(cnc12)[C@@H]1O[C@](F)(COS(N)(=O)=O)[C@@H](O)[C@H]1O","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=LTBCQBSAWAZBDF-MLTZYSBQSA-N","subclass":null,"ancestors":["1,2-diols","6-aminopurines","Alcohols and polyols","Alkyl fluorides","Alkyl halides","Amines","Aminopyrimidines and derivatives","Azacyclic compounds","Azoles","Carbohydrates and carbohydrate conjugates","Chemical entities","Diazines","Fluorohydrins","Glycosyl compounds","Glycosylamines","Halohydrins","Heteroaromatic compounds","Hydrocarbon derivatives","Imidazoles","Imidazopyrimidines","Imidolactams","Monosaccharides","N-substituted imidazoles","Nucleosides, nucleotides, and analogues","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organic sulfuric acids and derivatives","Organofluorides","Organohalogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Oxacyclic compounds","Pentoses","Polyols","Primary amines","Purine nucleosides","Purines and purine derivatives","Pyrimidines and pyrimidine derivatives","Secondary alcohols","Substituted imidazoles","Tetrahydrofurans"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000289","name":"Nucleosides, nucleotides, and analogues","chemont_id":"CHEMONTID:0000289","description":"Compounds containing a nucleobase linked to a ribose or deoxyribose sugar via a beta-glycosidic linkage. The ribose or deoxyribose moiety bears at least a phosphate group in case of nucleotides."},"description":"This compound belongs to the class of organic compounds known as purine nucleosides. These are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety.","substituents":["Purine nucleoside","Glycosyl compound","N-glycosyl compound","6-aminopurine","Pentose monosaccharide","Purine","Imidazopyrimidine","Aminopyrimidine","Pyrimidine","N-substituted imidazole","Imidolactam","Monosaccharide","Azole","Organic sulfuric acid or derivatives","Tetrahydrofuran","Heteroaromatic compound","Imidazole","1,2-diol","Fluorohydrin","Halohydrin","Secondary alcohol","Oxacycle","Azacycle","Organoheterocyclic compound","Organooxygen compound","Alkyl fluoride","Organohalogen compound","Alcohol","Hydrocarbon derivative","Organic oxide","Organic nitrogen compound","Organopnictogen compound","Organic oxygen compound","Amine","Alkyl halide","Primary amine","Organofluoride","Organonitrogen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000479","name":"Purine nucleosides","chemont_id":"CHEMONTID:0000479","description":"Compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002203","name":"Glycosylamines","chemont_id":"CHEMONTID:0002203","description":"Compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002987","name":"6-aminopurines","chemont_id":"CHEMONTID:0002987","description":"Purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001497","name":"Pentoses","chemont_id":"CHEMONTID:0001497","description":"Monosaccharides in which the carbohydrate moiety contains five carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001262","name":"Aminopyrimidines and derivatives","chemont_id":"CHEMONTID:0001262","description":"Organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003886","name":"Imidolactams","chemont_id":"CHEMONTID:0003886","description":"Cyclic organooxygen compounds containing the structure RC(=N)N where the central carbon atom and one of the linked nitrogen atoms are part of the same ring( R here is an organyl group). They can also be viewed as analogs of lactams where the oxygen atom is replaced by a nitrogen atom."},{"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/C0000403","name":"Organic sulfuric acids and derivatives","chemont_id":"CHEMONTID:0000403","description":"Organic compounds containing the sulfuric acid or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002467","name":"1,2-diols","chemont_id":"CHEMONTID:0002467","description":"Polyols containing an alcohol group at two adjacent positions."},{"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/C0002609","name":"Fluorohydrins","chemont_id":"CHEMONTID:0002609","description":"Alcohols substituted by a fluorine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups."},{"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/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/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/C0001027","name":"Alkyl fluorides","chemont_id":"CHEMONTID:0001027","description":"Organic compounds containing the alkyl fluoride functional group with formula R-F , where R is an alkyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002450","name":"Primary amines","chemont_id":"CHEMONTID:0002450","description":"Amines having the nitrogen atom linked to exactly one hydrocarbyl 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/C0001517","name":"Organofluorides","chemont_id":"CHEMONTID:0001517","description":"Compounds containing a chemical bond between a carbon atom and a fluorine atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["N-glycosyl compound (CHEBI:21731)","6-aminopurines (CHEBI:20706)","pentose (CHEBI:25901)","aminopyrimidine (CHEBI:38338)","heterocyclic compound (CHEBI:5686)","dicarboximide (CHEBI:35356)","imidazoles (CHEBI:24780)","oxolanes (CHEBI:26912)","organic aromatic compound (CHEBI:33659)","sulfuric acid derivative (CHEBI:37826)","polyol (CHEBI:26191)","secondary alcohol (CHEBI:35681)","organofluorine compound (CHEBI:37143)","alcohol (CHEBI:30879)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","primary amine (CHEBI:32877)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","purine nucleoside (CHEBI:26394)","chemical entity (CHEBI:24431)","oxygen molecular entity (CHEBI:25806)","organooxygen compound (CHEBI:36963)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","glycoside (CHEBI:24400)","organic heterocyclic compound (CHEBI:24532)","imidazopyrimidine (CHEBI:35875)","purines (CHEBI:26401)","monosaccharide (CHEBI:35381)","diazines (CHEBI:38313)","pyrimidines (CHEBI:39447)","azole (CHEBI:68452)","organic hydroxy compound (CHEBI:33822)","organohalogen compound (CHEBI:36684)","haloalkane (CHEBI:24469)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)","nucleobase-containing molecular entity (CHEBI:61120)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":true,"class_results":["Purine nucleosides"],"pathway_results":["Carbohydrates"],"superclass_results":["Nucleosides"]}}