{"id":14185,"npaid":"NPA014185","original_name":"JBIR-96","mol_formula":"C27H39N5O11S","mol_weight":"641.7000","exact_mass":"641.2367","inchikey":"IGQWJTOITVEYBJ-GMYCQRIPSA-N","smiles":"C[C@@H]1[C@@H](C(=O)N[C@@H](C(=O)NCCC(=O)O1)[C@H](C)O)NC(=O)[C@@H](CS(=O)(=O)O)NC(=O)[C@H](C(C)C)NC(=O)CC2=CC=CC=C2","cluster_id":5099,"node_id":3653,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C27H39N5O11S/c1-14(2)21(30-19(34)12-17-8-6-5-7-9-17)26(38)29-18(13-44(40,41)42)24(36)32-23-16(4)43-20(35)10-11-28-25(37)22(15(3)33)31-27(23)39/h5-9,14-16,18,21-23,33H,10-13H2,1-4H3,(H,28,37)(H,29,38)(H,30,34)(H,31,39)(H,32,36)(H,40,41,42)/t15-,16+,18+,21-,22+,23-/m0/s1","m_plus_h":"642.2440","m_plus_na":"664.2259","origin_reference":{"doi":"10.1021/np200054s","pmid":21491925,"authors":"Ueda, Jun-Ya; Izumikawa, Miho; Kozone, Ikuko; Yamamura, Hideki; Hayakawa, Masayuki; Takagi, Motoki; Shin-Ya, Kazuo","title":"A phenylacetylated peptide, JBIR-96, isolated from Streptomyces sp. RI051-SDHV6","journal":"Journal of Natural Products","year":2011,"volume":"74","issue":"5","pages":"1344-1347"},"origin_organism":{"id":4778,"type":"Bacterium","genus":"Streptomyces","species":"sp. RI051-SDHV6","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/np200054s","structure_smiles":"C[C@@H]1[C@@H](C(=O)N[C@@H](C(=O)NCCC(=O)O1)[C@H](C)O)NC(=O)[C@@H](CS(=O)(=O)O)NC(=O)[C@H](C(C)C)NC(=O)CC2=CC=CC=C2","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0009934"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001813","name":"Peptidomimetics","chemont_id":"CHEMONTID:0001813","description":"Compounds containing non-peptidic structural elements that is capable of mimicking or antagonizing the biological action(s) of a natural parent peptide."},"smiles":"CC(C)[C@H](NC(=O)CC1=CC=CC=C1)C(=O)N[C@H](CS(O)(=O)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)CCNC(=O)[C@H](NC1=O)[C@H](C)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=IGQWJTOITVEYBJ-GMYCQRIPSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002010","name":"Hybrid peptides","chemont_id":"CHEMONTID:0002010","description":"Compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond."},"ancestors":["Alcohols and polyols","Alkanesulfonic acids","Alkanesulfonic acids and derivatives","Alpha amino acid amides","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Fatty Acyls","Fatty amides","Hybrid peptides","Hydrocarbon derivatives","Lactams","Lactones","Lipids and lipid-like molecules","Monocarboxylic acids and derivatives","N-acyl amines","N-acyl-alpha amino acids and derivatives","Oligopeptides","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organic sulfonic acids and derivatives","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfonic acids","Organosulfonic acids and derivatives","Organosulfur compounds","Oxacyclic compounds","Peptides","Peptidomimetics","Phenylacetamides","Secondary alcohols","Secondary carboxylic acid amides","Sulfonyls","Valine and 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 hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.","substituents":["Cyclic hybrid peptide","Alpha-oligopeptide","Valine or derivatives","N-acyl-alpha amino acid or derivatives","Alpha-amino acid amide","N-substituted-alpha-amino acid","Alpha-amino acid or derivatives","Phenylacetamide","Monocyclic benzene moiety","Fatty amide","N-acyl-amine","Benzenoid","Fatty acyl","Sulfonyl","Organosulfonic acid","Organosulfonic acid or derivatives","Organic sulfonic acid or derivatives","Alkanesulfonic acid","Secondary carboxylic acid amide","Secondary alcohol","Carboxamide group","Lactone","Lactam","Carboxylic acid ester","Oxacycle","Azacycle","Organoheterocyclic compound","Carboxylic acid derivative","Monocarboxylic acid or derivatives","Organosulfur compound","Organic nitrogen compound","Organic oxide","Organic oxygen compound","Hydrocarbon derivative","Carbonyl group","Alcohol","Organonitrogen compound","Organopnictogen compound","Organooxygen compound","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002010","name":"Hybrid peptides","chemont_id":"CHEMONTID:0002010","description":"Compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond."},"intermediate_nodes":[],"alternative_parents":[{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004310","name":"Valine and derivatives","chemont_id":"CHEMONTID:0004310","description":"Compounds containing valine or a derivative thereof resulting from reaction of valine 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/C0001189","name":"N-acyl-alpha amino acids and derivatives","chemont_id":"CHEMONTID:0001189","description":"Compounds containing an alpha amino acid (or a derivative thereof) 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/C0002363","name":"Phenylacetamides","chemont_id":"CHEMONTID:0002363","description":"Amide derivatives of phenylacetic acids."},{"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/C0001157","name":"Sulfonyls","chemont_id":"CHEMONTID:0001157","description":"Compounds containing the sulfonyl group, with the general structure RS(=O)2R' ( R,R' must not be H)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003311","name":"Alkanesulfonic acids","chemont_id":"CHEMONTID:0003311","description":"Organic acids containing an alkane chain linked to a sulfonic acid group. They have the general structure RS(=O)2-OH (R = alkyl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001179","name":"Organosulfonic acids","chemont_id":"CHEMONTID:0001179","description":"Compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom)."},{"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/C0001238","name":"Carboxylic acid esters","chemont_id":"CHEMONTID:0001238","description":"Carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester 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/C0000050","name":"Lactones","chemont_id":"CHEMONTID:0000050","description":"Cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004140","name":"Oxacyclic compounds","chemont_id":"CHEMONTID:0004140","description":"Organic compounds containing an heterocycle with at least one oxygen atom linked to a ring carbon."},{"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/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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"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/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/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."}],"molecular_framework":"Aromatic heteromonocyclic compounds","external_descriptors":[{"source":"CHEBI","source_id":"CHEBI:68117","annotations":["peptide"]}],"predicted_chebi_terms":["oligopeptide (CHEBI:25676)","valine derivative (CHEBI:27267)","N-acyl-amino acid (CHEBI:51569)","amino acid amide (CHEBI:22475)","acetamides (CHEBI:22160)","fatty amide (CHEBI:29348)","sulfone (CHEBI:35850)","alkanesulfonic acid (CHEBI:47901)","organosulfonic acid (CHEBI:33551)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","carboxylic ester (CHEBI:33308)","lactam (CHEBI:24995)","lactone (CHEBI:25000)","oxacycle (CHEBI:38104)","organonitrogen heterocyclic compound (CHEBI:38101)","carbonyl compound (CHEBI:36586)","organonitrogen compound (CHEBI:35352)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","peptide (CHEBI:16670)","chemical entity (CHEBI:24431)","organooxygen compound (CHEBI:36963)","amino acid (CHEBI:33709)","benzenoid aromatic compound (CHEBI:33836)","benzenes (CHEBI:22712)","lipid (CHEBI:18059)","organosulfur compound (CHEBI:33261)","sulfonic acid derivative (CHEBI:33552)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic heterocyclic compound (CHEBI:24532)","nitrogen molecular entity (CHEBI:51143)","peptidomimetic (CHEBI:63175)"],"classification_version":"2.1","predicted_lipidmaps_terms":["N-acyl amines (FA0802)","Fatty Acyls (FA)","Fatty amides (FA08)"]},"npclassifier":{"isglycoside":false,"class_results":["Depsipeptides"],"pathway_results":["Amino acids and Peptides","Polyketides"],"superclass_results":["Oligopeptides"]}}