{"id":8909,"npaid":"NPA008909","original_name":"Ulbactin G","mol_formula":"C17H19N3O2S3","mol_weight":"393.5590","exact_mass":"393.0639","inchikey":"KDVBIWXQJGCQHY-XTUVOZTNSA-N","smiles":"CN1[C@H]2CS[C@@H]1[C@H]3CS[C@H](N3C2=O)[C@H]4CSC(=N4)C5=CC=CC=C5O","cluster_id":1144,"node_id":977,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C17H19N3O2S3/c1-19-11-7-25-17(19)12-8-24-16(20(12)15(11)22)10-6-23-14(18-10)9-4-2-3-5-13(9)21/h2-5,10-12,16-17,21H,6-8H2,1H3/t10-,11+,12-,16+,17-/m1/s1","m_plus_h":"394.0712","m_plus_na":"416.0531","origin_reference":{"doi":"10.1021/acs.orglett.6b00531","pmid":26998643,"authors":"Igarashi, Yasuhiro; Asano, Daisuke; Sawamura, Masashi; In, Yasuko; Ishida, Toshimasa; Imoto, Masaya","title":"Ulbactins F and G, Polycyclic Thiazoline Derivatives with Tumor Cell Migration Inhibitory Activity from Brevibacillus sp","journal":"Organic Letters","year":2016,"volume":"18","issue":"7","pages":"1658-1661"},"origin_organism":{"id":1290,"type":"Bacterium","genus":"Brevibacillus","species":"sp.","taxon":{"id":384,"name":"Brevibacillus","rank":"genus","taxon_db":"lpsn","external_id":"515269","ncbi_id":55080,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":372,"name":"Firmicutes","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1239},{"id":373,"name":"Bacilli","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":91061},{"id":374,"name":"Bacillales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1385},{"id":383,"name":"Paenibacillaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":186822}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acs.orglett.6b00531","structure_smiles":"CN1[C@H]2CS[C@@H]1[C@H]3CS[C@H](N3C2=O)[C@H]4CSC(=N4)C5=CC=CC=C5O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002472"},{"external_db_name":"gnps","external_db_code":"CCMSLIB00007784668%Ulbactin F%3"},{"external_db_name":"npmrd","external_db_code":"NP0015291"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic acids and derivatives","chemont_id":"CHEMONTID:0000265","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH or a derivative thereof."},"smiles":"[H][C@@]1(CSC(=N1)C1=CC=CC=C1O)[C@]1([H])SC[C@@]2([H])N1C(=O)[C@]1([H])CS[C@@]2([H])N1C","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=KDVBIWXQJGCQHY-XTUVOZTNSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000013","name":"Amino acids, peptides, and analogues","chemont_id":"CHEMONTID:0000013","description":"Organic compounds containing an amino acid or a peptide backbone, or derivatives thereof."},"ancestors":["1-hydroxy-2-unsubstituted benzenoids","1-hydroxy-4-unsubstituted benzenoids","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Azolidines","Azolines","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Dialkylthioethers","Diazinanes","Hydrocarbon derivatives","Imidothioesters","Imidothiolactones","Lactams","N-alkylpiperazines","N-methylpiperazines","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Phenols","Piperazines","Propargyl-type 1,3-dipolar organic compounds","Tertiary carboxylic acid amides","Thiazolidines","Thiazolines","Thioethers","Thiohemiaminal derivatives"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000264","name":"Organic acids and derivatives","chemont_id":"CHEMONTID:0000264","description":"Compounds an organic acid or a derivative thereof."},"description":"This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. 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They have the general structure RC(=N)SR' where the central carbon atom is part of a ring. R,R' =  organyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002279","name":"Benzene and substituted derivatives","chemont_id":"CHEMONTID:0002279","description":"Aromatic compounds containing one monocyclic ring system consisting of benzene."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000229","name":"Thiazolines","chemont_id":"CHEMONTID:0000229","description":"Heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000226","name":"Thiazolidines","chemont_id":"CHEMONTID:0000226","description":"Heterocyclic compounds containing a five-member saturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms."},{"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/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/C0001666","name":"Thiohemiaminal derivatives","chemont_id":"CHEMONTID:0001666","description":"Compounds containing the thiohemiaminal group with the general structure R1SC(R2)(R3)N(R4)R5 (R1-R5=H, 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/C0003862","name":"Dialkylthioethers","chemont_id":"CHEMONTID:0003862","description":"Organosulfur compounds containing a thioether group that is substituted by two 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/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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["N-methylpiperazine (CHEBI:46920)","phenols (CHEBI:33853)","heterocyclic compound (CHEBI:5686)","organonitrogen compound (CHEBI:35352)","organosulfur compound (CHEBI:33261)","benzenes (CHEBI:22712)","thiazoles (CHEBI:48901)","thiazolidines (CHEBI:35622)","carboxamide (CHEBI:37622)","lactam (CHEBI:24995)","dipolar compound (CHEBI:51151)","aliphatic sulfide (CHEBI:22327)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","organooxygen compound (CHEBI:36963)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","piperazines (CHEBI:26144)","N-alkylpiperazine (CHEBI:46845)","benzenoid aromatic compound (CHEBI:33836)","amide (CHEBI:32988)","organic sulfide (CHEBI:16385)","nitrogen molecular entity (CHEBI:51143)","oxygen molecular entity (CHEBI:25806)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Alkaloids","Amino acids and Peptides"],"superclass_results":[]}}