{"id":28532,"npaid":"NPA028532","original_name":"Cystobactamid 934-2","mol_formula":"C47H46N6O15","mol_weight":"934.9120","exact_mass":"934.3021","inchikey":"SDUQIQZQDLXYQH-UGNGEPNOSA-N","smiles":"CCC(C)OC1=C(NC(=O)C2=C(O)C(OC(C)C)=C(NC(=O)C3=CC=C(NC(=O)C(OC)[C@H](NC(=O)C4=CC=C(NC(=O)C5=CC=C([N+](=O)[O-])C=C5)C=C4)C(=O)O)C=C3)C=C2)C=CC(C(=O)O)=C1","cluster_id":1067,"node_id":919,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C47H46N6O15/c1-6-25(4)68-36-23-29(46(60)61)13-21-34(36)50-44(58)33-20-22-35(39(38(33)54)67-24(2)3)51-42(56)26-7-16-31(17-8-26)49-45(59)40(66-5)37(47(62)63)52-43(57)27-9-14-30(15-10-27)48-41(55)28-11-18-32(19-12-28)53(64)65/h7-25,37,40,54H,6H2,1-5H3,(H,48,55)(H,49,59)(H,50,58)(H,51,56)(H,52,57)(H,60,61)(H,62,63)/t25?,37-,40?/m0/s1","m_plus_h":"935.3094","m_plus_na":"957.2913","origin_reference":{"doi":"10.1002/anie.201705913","pmid":28730677,"authors":"Hüttel S; Testolin G; Herrmann J; Planke T; Gille F; Moreno M; Stadler M; Brönstrup M; Kirschning A; Müller R","title":"Discovery and Total Synthesis of Natural Cystobactamid Derivatives with Superior Activity against Gram-Negative Pathogens.","journal":"Angewandte Chemie International Edition","year":2017,"volume":"56","issue":"41","pages":"12760-12764"},"origin_organism":{"id":9922,"type":"Bacterium","genus":"Myxococcus","species":"sp. (SBCy9270)","taxon":{"id":185,"name":"Myxococcus","rank":"genus","taxon_db":"lpsn","external_id":"516145","ncbi_id":32,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":2,"name":"Proteobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1224},{"id":168,"name":"Deltaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":28221},{"id":169,"name":"Myxococcales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":29},{"id":183,"name":"Myxococcaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":31}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/anie.201705913","structure_smiles":"CCC(C)OC1=C(NC(=O)C2=C(O)C(OC(C)C)=C(NC(=O)C3=CC=C(NC(=O)C(OC)[C@H](NC(=O)C4=CC=C(NC(=O)C5=CC=C([N+](=O)[O-])C=C5)C=C4)C(=O)O)C=C3)C=C2)C=CC(C(=O)O)=C1","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0016809"}],"classyfire":{"class":{"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."},"smiles":"CCC(C)Oc1cc(ccc1N=C(O)c1ccc(NC(=O)c2ccc(NC(=O)C(OC)[C@H](NC(=O)c3ccc(cc3)N=C(O)c3ccc(cc3)[N+]([O-])=O)C(O)=O)cc2)c(OC(C)C)c1O)C(O)=O","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=SDUQIQZQDLXYQH-UGNGEPNOSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000285","name":"Anilides","chemont_id":"CHEMONTID:0000285","description":"Organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution."},"ancestors":["1-hydroxy-4-unsubstituted benzenoids","Acylaminobenzoic acid and derivatives","Alkyl aryl ethers","Allyl-type 1,3-dipolar organic compounds","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Anilides","Aromatic anilides","Asparagine and derivatives","Benzamides","Benzanilides","Benzene and substituted derivatives","Benzenoids","Benzoic acids","Benzoic acids and derivatives","Benzoyl derivatives","C-nitro compounds","Carbohydrates and carbohydrate conjugates","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dialkyl ethers","Dicarboxylic acids and derivatives","Ethers","Fatty Acyls","Fatty amides","Hippuric acids","Hippuric acids and derivatives","Hydrocarbon derivatives","Lipids and lipid-like molecules","Monosaccharides","N-acyl-alpha amino acids","N-acyl-alpha amino acids and derivatives","N-arylamides","Nitroaromatic compounds","Nitrobenzenes","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitro compounds","Organic nitrogen compounds","Organic oxides","Organic oxoazanium compounds","Organic oxygen compounds","Organic zwitterions","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Phenol ethers","Phenols","Phenoxy compounds","Propargyl-type 1,3-dipolar organic compounds","Secondary carboxylic acid amides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},"description":"This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.","substituents":["Benzanilide","Asparagine or derivatives","Acylaminobenzoic acid or derivatives","N-acyl-alpha amino acid or derivatives","N-acyl-alpha-amino acid","Hippuric acid","Hippuric acid or derivatives","Alpha-amino acid or derivatives","Nitrobenzene","Benzoic acid","Benzoic acid or derivatives","Benzamide","Phenoxy compound","Nitroaromatic compound","N-arylamide","Phenol ether","Benzoyl","1-hydroxy-4-unsubstituted benzenoid","Phenol","Alkyl aryl ether","Fatty acyl","Monosaccharide","Fatty amide","Dicarboxylic acid or derivatives","Organic nitro compound","Secondary carboxylic acid amide","C-nitro compound","Carboxamide group","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Allyl-type 1,3-dipolar organic compound","Organic oxoazanium","Ether","Dialkyl ether","Carboxylic acid","Carboxylic acid derivative","Carboximidic acid derivative","Carboximidic acid","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organic zwitterion","Organooxygen compound","Organonitrogen compound","Carbonyl group","Aromatic homomonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004713","name":"Benzanilides","chemont_id":"CHEMONTID:0004713","description":"Aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004712","name":"Aromatic anilides","chemont_id":"CHEMONTID:0004712","description":"Aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004312","name":"Asparagine and derivatives","chemont_id":"CHEMONTID:0004312","description":"Compounds containing asparagine or a derivative thereof resulting from reaction of asparagine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002402","name":"N-acyl-alpha amino acids","chemont_id":"CHEMONTID:0002402","description":"Compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001318","name":"Hippuric acids","chemont_id":"CHEMONTID:0001318","description":"Compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004361","name":"Acylaminobenzoic acid and derivatives","chemont_id":"CHEMONTID:0004361","description":"Derivatives of amino benzoic acid derivatives where the amine group is N-acylated."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000036","name":"Nitrobenzenes","chemont_id":"CHEMONTID:0000036","description":"Compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002565","name":"Benzoic acids","chemont_id":"CHEMONTID:0002565","description":"Organic Compounds containing a benzene ring which bears at least one carboxyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004742","name":"Phenoxy compounds","chemont_id":"CHEMONTID:0004742","description":"Aromatic compounds contaning a phenoxy group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002341","name":"Phenol ethers","chemont_id":"CHEMONTID:0002341","description":"Aromatic compounds containing an ether group substituted with a benzene ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004612","name":"Nitroaromatic compounds","chemont_id":"CHEMONTID:0004612","description":"C-nitro compounds where the nitro group is C-substituted with an aromatic group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003282","name":"N-arylamides","chemont_id":"CHEMONTID:0003282","description":"Organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000321","name":"Benzoyl derivatives","chemont_id":"CHEMONTID:0000321","description":"Organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-)."},{"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/C0004647","name":"1-hydroxy-4-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004647","description":"Phenols that are unsubstituted at the 4-position."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001540","name":"Monosaccharides","chemont_id":"CHEMONTID:0001540","description":"Compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000331","name":"Fatty amides","chemont_id":"CHEMONTID:0000331","description":"Carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000346","name":"Dicarboxylic acids and derivatives","chemont_id":"CHEMONTID:0000346","description":"Organic compounds containing exactly two carboxylic acid groups."},{"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/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/C0001508","name":"Organic oxoazanium compounds","chemont_id":"CHEMONTID:0001508","description":"Organic compounds comprising the oxoazanium cation, with the formula N+=O."},{"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/C0001205","name":"Carboxylic acids","chemont_id":"CHEMONTID:0001205","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002484","name":"Carboximidic acids","chemont_id":"CHEMONTID:0002484","description":"Organic acids with the general formula RC(=N)-OH (R=H, organic group)."},{"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/C0003610","name":"Organic zwitterions","chemont_id":"CHEMONTID:0003610","description":"Organic neutral compounds having formal unit electrical charges of opposite sign."},{"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 homomonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["asparagine derivative (CHEBI:22654)","N-acyl-amino acid (CHEBI:51569)","N-acylglycine (CHEBI:16180)","benzenes (CHEBI:22712)","organooxygen compound (CHEBI:36963)","nitrobenzenes (CHEBI:48109)","benzoic acids (CHEBI:22723)","aromatic ether (CHEBI:35618)","aromatic compound (CHEBI:33655)","aromatic amide (CHEBI:62733)","carbonyl compound (CHEBI:36586)","phenols (CHEBI:33853)","monosaccharide (CHEBI:35381)","fatty amide (CHEBI:29348)","dicarboxylic acid (CHEBI:35692)","carboxamide (CHEBI:37622)","dipolar compound (CHEBI:51151)","nitrogen molecular entity (CHEBI:51143)","ether (CHEBI:25698)","carboxylic acid (CHEBI:33575)","carboxylic acid anion (CHEBI:29067)","carboximidic acid (CHEBI:48378)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","zwitterion (CHEBI:27369)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","benzamides (CHEBI:22702)","anilide (CHEBI:13248)","chemical entity (CHEBI:24431)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","organonitrogen compound (CHEBI:35352)","benzenoid aromatic compound (CHEBI:33836)","nitro compound (CHEBI:35715)","oxygen molecular entity (CHEBI:25806)","carbohydrates and carbohydrate derivatives (CHEBI:78616)","lipid (CHEBI:18059)","amide (CHEBI:32988)"],"classification_version":"2.1","predicted_lipidmaps_terms":["Fatty amides (FA08)","Dicarboxylic acids (FA0117)","Fatty Acyls (FA)"]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":[],"superclass_results":[]}}