{"id":20595,"npaid":"NPA020595","original_name":"Collismycin A","mol_formula":"C13H13N3O2S","mol_weight":"275.3330","exact_mass":"275.0728","inchikey":"NQGMIPUYCWIEAW-OVCLIPMQSA-N","smiles":"COC1=CC(=NC(=C1SC)/C=N/O)C2=CC=CC=N2","cluster_id":222,"node_id":208,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C13H13N3O2S/c1-18-12-7-10(9-5-3-4-6-14-9)16-11(8-15-17)13(12)19-2/h3-8,17H,1-2H3/b15-8+","m_plus_h":"276.0801","m_plus_na":"298.0620","origin_reference":{"doi":"10.7164/antibiotics.47.1072","pmid":7928696,"authors":"Shindo K; Yamagishi Y; Okada Y; Kawai H","title":"COLLISMYCINS A AND B, NOVEL NON-STEROIDAL INHIBITORS OF DEXAMETHASONE-GLUCOCORTICOID RECEPTOR BINDING","journal":"Journal of Antibiotics","year":1994,"volume":"47","issue":"9","pages":"1072-1074"},"origin_organism":{"id":5861,"type":"Bacterium","genus":"Streptomyces","species":"sp. MQ22","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":"10.7164/antibiotics.47.1072","structure_smiles":"COC1=CC(=NC(=C1SC)/C=N/O)C2=CC=CC=N2","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000973"},{"external_db_name":"npmrd","external_db_code":"NP0022565"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000089","name":"Pyridines and derivatives","chemont_id":"CHEMONTID:0000089","description":"Compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms."},"smiles":"COc1cc(nc(\\C=N\\O)c1SC)-c1ccccn1","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=NQGMIPUYCWIEAW-OVCLIPMQSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000326","name":"Bipyridines and oligopyridines","chemont_id":"CHEMONTID:0000326","description":"Organic compounds containing two pyridine rings linked to each other."},"ancestors":["Aldoximes","Alkyl aryl ethers","Alkylarylthioethers","Aryl thioethers","Azacyclic compounds","Bipyridines and oligopyridines","Chemical entities","Ethers","Heteroaromatic compounds","Hydrocarbon derivatives","Organic compounds","Organic nitrogen compounds","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organosulfur compounds","Oximes","Pyridines and derivatives","Sulfenyl compounds","Thioethers"],"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 bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.","substituents":["Bipyridine","Aryl thioether","Alkyl aryl ether","Alkylarylthioether","Heteroaromatic compound","Aldoxime","Ether","Thioether","Sulfenyl compound","Azacycle","Organosulfur compound","Organooxygen compound","Organonitrogen compound","Hydrocarbon derivative","Organic oxygen compound","Organic nitrogen compound","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000326","name":"Bipyridines and oligopyridines","chemont_id":"CHEMONTID:0000326","description":"Organic compounds containing two pyridine rings linked to each other."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003863","name":"Alkylarylthioethers","chemont_id":"CHEMONTID:0003863","description":"Organosulfur compounds containing a thioether group that is substituted by an alkyl and an aryl group."},{"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 group."},{"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/C0003078","name":"Aldoximes","chemont_id":"CHEMONTID:0003078","description":"Organic compounds with the general formula RC(H)=NOH (R = organyl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003260","name":"Sulfenyl compounds","chemont_id":"CHEMONTID:0003260","description":"Organosulfur compounds a sulfenyl group with the general formula RS (R = organyl)."},{"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/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 heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["aryl sulfide (CHEBI:35683)","aromatic ether (CHEBI:35618)","organic aromatic compound (CHEBI:33659)","aldoxime (CHEBI:22307)","organosulfur compound (CHEBI:33261)","organonitrogen heterocyclic compound (CHEBI:38101)","organic molecule (CHEBI:72695)","bipyridines (CHEBI:50511)","chemical entity (CHEBI:24431)","organic sulfide (CHEBI:16385)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","organooxygen compound (CHEBI:36963)","ether (CHEBI:25698)","organic heterocyclic compound (CHEBI:24532)","nitrogen molecular entity (CHEBI:51143)","organonitrogen compound (CHEBI:35352)","oxime (CHEBI:25750)","pyridines (CHEBI:26421)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Pyridine alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Nicotinic acid alkaloids"]}}