{"id":18142,"npaid":"NPA018142","original_name":"Indimicin C","mol_formula":"C23H19Cl2N3","mol_weight":"408.3320","exact_mass":"407.0956","inchikey":"ZVEJGLKGBBJKBW-PKTZIBPZSA-N","smiles":"CC1=C2C(=CN1)[C@]3([C@@H](C4=C2C5=C(N4)C=CC(=C5)Cl)N(C6=C3C=C(C=C6)Cl)C)C","cluster_id":1228,"node_id":1042,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C23H19Cl2N3/c1-11-19-16(10-26-11)23(2)15-9-13(25)5-7-18(15)28(3)22(23)21-20(19)14-8-12(24)4-6-17(14)27-21/h4-10,22,26-27H,1-3H3/t22-,23+/m1/s1","m_plus_h":"408.1029","m_plus_na":"430.0848","origin_reference":{"doi":"10.1021/np500362p","pmid":25069084,"authors":"Zhang, Wenjun; Ma, Liang; Li, Sumei; Liu, Zhong; Chen, Yuchan; Zhang, Haibo; Zhang, Guangtao; Zhang, Qingbo; Tian, Xinpeng; Yuan, Chengshan; Zhang, Si; Zhang, Weimin; Zhang, Changsheng","title":"Indimicins A-E, bisindole alkaloids from the deep-sea-derived Streptomyces sp. SCSIO 03032","journal":"Journal of Natural Products","year":2014,"volume":"77","issue":"8","pages":"1887-1892"},"origin_organism":{"id":1182,"type":"Bacterium","genus":"Streptomyces","species":"sp. SCSIO 03032","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/np500362p","structure_smiles":"CC1=C2C(=CN1)[C@]3([C@@H](C4=C2C5=C(N4)C=CC(=C5)Cl)N(C6=C3C=C(C=C6)Cl)C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001782"},{"external_db_name":"npmrd","external_db_code":"NP0013113"}],"classyfire":{"class":{"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."},"smiles":"CN1[C@@H]2C3=C(C4=C(N3)C=CC(Cl)=C4)C3=C(C)NC=C3[C@]2(C)C2=C1C=CC(Cl)=C2","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=ZVEJGLKGBBJKBW-PKTZIBPZSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000210","name":"Carbazoles","chemont_id":"CHEMONTID:0000210","description":"Compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring."},"ancestors":["Amines","Aralkylamines","Aryl chlorides","Aryl halides","Azacyclic compounds","Benzenoids","Carbazoles","Chemical entities","Dialkylarylamines","Heteroaromatic compounds","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Indolocarbazoles","Isoindoles and derivatives","Organic compounds","Organic nitrogen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organopnictogen compounds","Pyrroles","Pyrrolocarbazoles","Substituted pyrroles","Tertiary alkylarylamines","Tertiary amines"],"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 indolocarbazoles. 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They contain at least one carbon atom and heteroatom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["isoindoles (CHEBI:24897)","indoles (CHEBI:24828)","dialkylarylamine (CHEBI:23665)","tertiary amino compound (CHEBI:50996)","aralkylamine (CHEBI:18000)","pyrroles (CHEBI:26455)","benzenoid aromatic compound (CHEBI:33836)","organochlorine compound (CHEBI:36683)","organic aromatic compound (CHEBI:33659)","organonitrogen heterocyclic compound (CHEBI:38101)","organic molecule (CHEBI:72695)","indolocarbazole (CHEBI:51915)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","nitrogen molecular entity (CHEBI:51143)","organic molecular entity (CHEBI:50860)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)","tertiary amine (CHEBI:32876)","organohalogen compound (CHEBI:36684)","haloarene (CHEBI:50887)","carbazoles (CHEBI:48513)","organic heterotetracyclic compound (CHEBI:38163)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Carboline alkaloids"],"pathway_results":["Alkaloids"],"superclass_results":["Tryptophan alkaloids"]}}