{"id":3664,"npaid":"NPA003664","original_name":"GE81112","mol_formula":"C24H35ClN10O10","mol_weight":"659.0570","exact_mass":"658.2226","inchikey":"XUPLSXHPJUYVNP-UHFFFAOYSA-N","smiles":"C1CC(C(NC1)C(=O)NC(CC(COC(=O)N)O)C(=O)NC(CC2=CN=C(N2)N)C(=O)NC(C(C3=NC=C(N3)Cl)O)C(=O)O)O","cluster_id":2001,"node_id":1606,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C24H35ClN10O10/c25-14-7-29-18(34-14)17(38)16(22(42)43)35-20(40)11(4-9-6-30-23(26)31-9)32-19(39)12(5-10(36)8-45-24(27)44)33-21(41)15-13(37)2-1-3-28-15/h6-7,10-13,15-17,28,36-38H,1-5,8H2,(H2,27,44)(H,29,34)(H,32,39)(H,33,41)(H,35,40)(H,42,43)(H3,26,30,31)","m_plus_h":"659.2299","m_plus_na":"681.2118","origin_reference":{"doi":"10.1073/pnas.0507740102","pmid":16380421,"authors":"Brandi, Letizia; Fabbretti, Attilio; La Teana, Anna; Abbondi, Monica; Losi, Daniele; Donadio, Stefano; Gualerzi, Claudio O","title":"Specific, efficient, and selective inhibition of prokaryotic translation initiation by a novel peptide antibiotic","journal":"Proceedings of the National Academy of Sciences of the United States of America","year":2006,"volume":"103","issue":"1","pages":"39"},"origin_organism":{"id":3898,"type":"Bacterium","genus":"Streptomyces","species":"sp.","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":"10.1073/pnas.0507740102","structure_smiles":"C1CC(C(NC1)C(=O)NC(CC(COC(=O)N)O)C(=O)NC(CC2=CN=C(N2)N)C(=O)NC(C(C3=NC=C(N3)Cl)O)C(=O)O)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0000360"},{"external_db_name":"npmrd","external_db_code":"NP0006165"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic 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thereof."},"ancestors":["Alcohols and polyols","Alpha amino acid amides","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Aminoimidazoles","Aromatic alcohols","Aryl chlorides","Aryl halides","Azacyclic compounds","Azoles","Beta hydroxy acids and derivatives","Carbamate esters","Carbamic acids and derivatives","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dialkylamines","Fatty Acyls","Fatty amides","Heteroaromatic compounds","Histidine and derivatives","Hydrocarbon derivatives","Hydroxy acids and derivatives","Imidazoles","Imidazolyl carboxylic acids and derivatives","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","N-acyl amines","N-acyl-alpha amino acids","N-acyl-alpha amino acids and derivatives","Oligopeptides","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","Peptides","Piperidinecarboxamides","Piperidinecarboxylic acids and derivatives","Piperidines","Primary amines","Secondary alcohols","Secondary amines","Secondary carboxylic acid amides","Substituted imidazoles"],"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 oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.","substituents":["Alpha-oligopeptide","Histidine or derivatives","N-acyl-alpha-amino acid","N-acyl-alpha amino acid or derivatives","Alpha-amino acid amide","N-substituted-alpha-amino acid","Alpha-amino acid or derivatives","2-piperidinecarboxamide","Piperidinecarboxamide","Imidazolyl carboxylic acid derivative","Beta-hydroxy acid","Fatty amide","Hydroxy acid","N-acyl-amine","Aryl halide","Fatty acyl","Piperidine","Aryl chloride","Aminoimidazole","Imidazole","Azole","Heteroaromatic compound","Carbamic acid ester","Carboxamide group","Amino acid or derivatives","Amino acid","Secondary alcohol","Secondary carboxylic acid amide","Secondary aliphatic amine","Azacycle","Organoheterocyclic compound","Monocarboxylic acid or derivatives","Secondary amine","Carboxylic acid","Alcohol","Organohalogen compound","Carbonyl group","Organochloride","Organonitrogen compound","Organooxygen compound","Primary amine","Aromatic alcohol","Hydrocarbon derivative","Amine","Organic oxide","Organic oxygen compound","Organic nitrogen compound","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004831","name":"Oligopeptides","chemont_id":"CHEMONTID:0004831","description":"Organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000348","name":"Peptides","chemont_id":"CHEMONTID:0000348","description":"Compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004311","name":"Histidine and derivatives","chemont_id":"CHEMONTID:0004311","description":"Compounds containing cysteine or a derivative thereof resulting from reaction of cysteine 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/C0002309","name":"Alpha amino acid amides","chemont_id":"CHEMONTID:0002309","description":"Amide derivatives of alpha amino acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002312","name":"Piperidinecarboxamides","chemont_id":"CHEMONTID:0002312","description":"Compounds containing a piperidine ring substituted with a carboxamide functional group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001227","name":"Imidazolyl carboxylic acids and derivatives","chemont_id":"CHEMONTID:0001227","description":"Organic compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an imidazole ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001713","name":"Beta hydroxy acids and derivatives","chemont_id":"CHEMONTID:0001713","description":"Compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001096","name":"N-acyl amines","chemont_id":"CHEMONTID:0001096","description":"Compounds containing a fatty acid moiety linked to an amine group through an ester linkage."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001225","name":"Aminoimidazoles","chemont_id":"CHEMONTID:0001225","description":"Organic compounds containing an amino group linked to an imidazole ring."},{"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/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/C0001162","name":"Carbamate esters","chemont_id":"CHEMONTID:0001162","description":"Compounds containing an ester of carbamic acid with the general structure R2NC(=O)OR' (R' not H). They are esters of carbamic acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004176","name":"Amino acids","chemont_id":"CHEMONTID:0004176","description":"Organic compounds that contain at least one carboxyl group and one amino group."},{"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/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001137","name":"Monocarboxylic acids and derivatives","chemont_id":"CHEMONTID:0001137","description":"Carboxylic acids containing exactly one carboxyl 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/C0002228","name":"Dialkylamines","chemont_id":"CHEMONTID:0002228","description":"Organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen."},{"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/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002450","name":"Primary amines","chemont_id":"CHEMONTID:0002450","description":"Amines having the nitrogen atom linked to exactly one hydrocarbyl 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/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."},{"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/C0003073","name":"Aromatic alcohols","chemont_id":"CHEMONTID:0003073","description":"Compounds containing an alcohol group attached to an aromatic carbon."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["histidine derivative (CHEBI:24599)","N-acyl-amino acid (CHEBI:51569)","amino acid amide (CHEBI:22475)","piperidinecarboxamide (CHEBI:48592)","imidazolyl carboxylic acid (CHEBI:38307)","3-hydroxy carboxylic acid (CHEBI:61355)","fatty amide (CHEBI:29348)","aminoimidazole (CHEBI:22512)","organochlorine compound (CHEBI:36683)","organic aromatic compound (CHEBI:33659)","carbamate ester (CHEBI:23003)","amino acid (CHEBI:33709)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","monocarboxylic acid (CHEBI:25384)","organonitrogen heterocyclic compound (CHEBI:38101)","secondary amino compound (CHEBI:50995)","carboxylic acid (CHEBI:33575)","primary amine (CHEBI:32877)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","carbonyl compound (CHEBI:36586)","aromatic alcohol (CHEBI:33854)","oligopeptide (CHEBI:25676)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","organic heterocyclic compound (CHEBI:24532)","piperidines (CHEBI:26151)","azole (CHEBI:68452)","imidazoles (CHEBI:24780)","hydroxy carboxylic acid (CHEBI:24669)","lipid (CHEBI:18059)","organohalogen compound (CHEBI:36684)","haloarene (CHEBI:50887)","carbon oxoacid (CHEBI:35605)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","secondary amine (CHEBI:32863)","peptide (CHEBI:16670)","carboxylic acid anion (CHEBI:29067)"],"classification_version":"2.1","predicted_lipidmaps_terms":["N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["Linear peptides"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["Oligopeptides"]}}