{"id":12235,"npaid":"NPA012235","original_name":"NW-G07","mol_formula":"C36H49ClN10O8","mol_weight":"785.3030","exact_mass":"784.3423","inchikey":"VJXBCUWQWYQTGE-VRHPLMBDSA-N","smiles":"C[C@H]1C(=O)N2[C@H](CCCN2)C(=O)N3[C@@H](C[C@@]4([C@H]3NC5=C4C=CC(=C5)Cl)O)C(=O)N[C@@H](C(=O)N6[C@H](CCCN6)C(=O)N7C(CC(C=N7)OC)C(=O)N1C)C(C)C","cluster_id":329,"node_id":298,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C36H49ClN10O8/c1-18(2)28-34(53)46-25(9-7-13-39-46)33(52)47-26(15-21(55-5)17-40-47)31(50)43(4)19(3)30(49)45-24(8-6-12-38-45)32(51)44-27(29(48)42-28)16-36(54)22-11-10-20(37)14-23(22)41-35(36)44/h10-11,14,17-19,21,24-28,35,38-39,41,54H,6-9,12-13,15-16H2,1-5H3,(H,42,48)/t19-,21?,24+,25+,26?,27-,28+,35-,36+/m0/s1","m_plus_h":"785.3496","m_plus_na":"807.3315","origin_reference":{"doi":"10.1016/j.ejmech.2012.02.008","pmid":22365561,"authors":"Ji, Zhiqin; Wei, Shaopeng; Fan, Lixia; Wu, Wenjun","title":"Three novel cyclic hexapeptides from Streptomyces alboflavus 313 and their antibacterial activity","journal":"European Journal of Medicinal Chemistry","year":2012,"volume":"50","issue":null,"pages":"296"},"origin_organism":{"id":2948,"type":"Bacterium","genus":"Streptomyces","species":"alboflavus 313","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":"10.1016/j.ejmech.2012.02.008","structure_smiles":"C[C@H]1C(=O)N2[C@H](CCCN2)C(=O)N3[C@@H](C[C@@]4([C@H]3NC5=C4C=CC(=C5)Cl)O)C(=O)N[C@@H](C(=O)N6[C@H](CCCN6)C(=O)N7C(CC(C=N7)OC)C(=O)N1C)C(C)C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0010668"}],"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":"COC1CC2N(N=C1)C(=O)[C@H]1CCCNN1C(=O)[C@H](NC(=O)[C@@H]1C[C@]3(O)[C@@H](NC4=C3C=CC(Cl)=C4)N1C(=O)[C@H]1CCCNN1C(=O)[C@H](C)N(C)C2=O)C(C)C","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=VJXBCUWQWYQTGE-VRHPLMBDSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001733","name":"Pyrroloindoles","chemont_id":"CHEMONTID:0001733","description":"Compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic  compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring."},"ancestors":["Alcohols and polyols","Alpha amino acids and derivatives","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Aryl chlorides","Aryl halides","Azacyclic compounds","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid hydrazides","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Diazinanes","Diazines","Ethers","Hydrazines and derivatives","Hydrazones","Hydrocarbon derivatives","Indoles","Indoles and derivatives","Indolines","Lactams","N-alkylated hydrazones","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Pyridazines and derivatives","Pyrroles","Pyrrolidines","Pyrroloindoles","Secondary carboxylic acid amides","Tertiary alcohols","Tertiary carboxylic acid amides"],"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 pyrroloindoles. These are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic  compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.","substituents":["Pyrroloindole","Alpha-amino acid or derivatives","Dihydroindole","Indole","Aryl chloride","Aryl halide","Benzenoid","1,2-diazinane","Pyridazine","Tertiary carboxylic acid amide","Pyrrole","Pyrrolidine","Tertiary alcohol","Lactam","Carboxamide group","Carboxylic acid hydrazide","N-alkylated hydrazone","Secondary carboxylic acid amide","Carboxylic acid derivative","Azacycle","Dialkyl ether","Ether","Organooxygen compound","Amine","Organic nitrogen compound","Alcohol","Hydrocarbon derivative","Carbonyl group","Organic oxide","Organic oxygen compound","Organonitrogen compound","Organochloride","Organohalogen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001733","name":"Pyrroloindoles","chemont_id":"CHEMONTID:0001733","description":"Compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic  compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000060","name":"Alpha amino acids and derivatives","chemont_id":"CHEMONTID:0000060","description":"Amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002497","name":"Indoles","chemont_id":"CHEMONTID:0002497","description":"Compounds containing an indole moiety, which consists of pyrrole ring fused to benzene  to form 2,3-benzopyrrole."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001146","name":"Indolines","chemont_id":"CHEMONTID:0001146","description":"Compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene  to form 2,3-dihydroindole."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001030","name":"Aryl chlorides","chemont_id":"CHEMONTID:0001030","description":"Organic compounds containing the acyl chloride functional group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002389","name":"Diazinanes","chemont_id":"CHEMONTID:0002389","description":"Organic compounds containing diazinane, a six-membered saturated heterocycle containing four carbon atoms and two nitrogen atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000074","name":"Pyridazines and derivatives","chemont_id":"CHEMONTID:0000074","description":"Compounds containing a pyridazine ring, which is a six-member aromatic ring containing two nitrogen atoms at positions 1 and 2, and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001670","name":"Tertiary alcohols","chemont_id":"CHEMONTID:0001670","description":"Compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H )."},{"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/C0000090","name":"Pyrroles","chemont_id":"CHEMONTID:0000090","description":"Compounds containing a pyrrole ring, which is a five-member aromatic heterocycle with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000218","name":"Pyrrolidines","chemont_id":"CHEMONTID:0000218","description":"Compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003295","name":"N-alkylated hydrazones","chemont_id":"CHEMONTID:0003295","description":"Organonitrogen compounds containing a hydrazone group that is substituted with an alkyl group. They have the generic structure RNN=C(R')R\\\" (R= alkyl group; R',R\\\"= H or organyl group)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000160","name":"Lactams","chemont_id":"CHEMONTID:0000160","description":"Compounds containing a lactam ring, which is a cyclic amide of amino carboxylic acids, having a 1-azacycloalkan-2-one structure (or an analogue having unsaturation or heteroatoms replacing one or more carbon atoms of the ring)."},{"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/C0001165","name":"Carboxylic acid hydrazides","chemont_id":"CHEMONTID:0001165","description":"Carboxylic acid derivatives containing a carbonyl group in which the carbon is directly linked to a hydrazide group (N-N)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001167","name":"Dialkyl ethers","chemont_id":"CHEMONTID:0001167","description":"Organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups."},{"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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide 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/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/C0002449","name":"Amines","chemont_id":"CHEMONTID:0002449","description":"Compounds formally derived from ammonia by replacing one, two or three hydrogen atoms by hydrocarbyl groups, and having the general structures RNH2 (primary amines), R2NH (secondary amines), R3N (tertiary amines)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine atom."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","indoles (CHEBI:24828)","organochlorine compound (CHEBI:36683)","benzenoid aromatic compound (CHEBI:33836)","organonitrogen heterocyclic compound (CHEBI:38101)","organic heteromonocyclic compound (CHEBI:25693)","pyridazines (CHEBI:37921)","tertiary alcohol (CHEBI:26878)","carboxamide (CHEBI:37622)","pyrroles (CHEBI:26455)","pyrrolidines (CHEBI:38260)","hydrazone (CHEBI:38532)","lactam (CHEBI:24995)","carbohydrazide (CHEBI:35363)","ether (CHEBI:25698)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","amine (CHEBI:32952)","pyrroloindole (CHEBI:48133)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","organic heterocyclic compound (CHEBI:24532)","organohalogen compound (CHEBI:36684)","haloarene (CHEBI:50887)","diazines (CHEBI:38313)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","hydrazines (CHEBI:24631)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Cyclic peptides","Depsipeptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}