{"id":28370,"npaid":"NPA028370","original_name":"Klebsidin","mol_formula":"C93H129N23O27S","mol_weight":"2033.2560","exact_mass":"2031.9149","inchikey":"XNBIEFNBLNDRGW-UHFFFAOYSA-N","smiles":"CCC(C)C1NC(=O)C(C(C)CC)NC(=O)C2CCCN2C(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)CNC(=O)CCC(C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC(N)=O)C(=O)N2CCCC2C(=O)NC(CC(N)=O)C(=O)NCC(=O)NC(C(=O)NC(CCSC)C(=O)NC(CC2=C[NH]C=N2)C(=O)NC(CC2=CC=C(O)C=C2)C(=O)NCC(=O)O)C(C)C)NC1=O","cluster_id":1167,"node_id":141,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C93H129N23O27S/c1-8-49(5)77-91(141)103-56(28-29-70(121)97-42-71(122)102-65(46-117)87(137)109-63(40-74(125)126)81(131)99-44-73(124)115-31-16-22-66(115)89(139)113-78(50(6)9-2)92(142)114-77)82(132)106-59(34-51-18-12-10-13-19-51)84(134)107-60(35-52-20-14-11-15-21-52)85(135)111-64(39-69(95)120)93(143)116-32-17-23-67(116)88(138)110-62(38-68(94)119)80(130)98-43-72(123)112-76(48(3)4)90(140)104-57(30-33-144-7)83(133)108-61(37-54-41-96-47-101-54)86(136)105-58(79(129)100-45-75(127)128)36-53-24-26-55(118)27-25-53/h10-15,18-21,24-27,41,47-50,56-67,76-78,117-118H,8-9,16-17,22-23,28-40,42-46H2,1-7H3,(H2,94,119)(H2,95,120)(H,96,101)(H,97,121)(H,98,130)(H,99,131)(H,100,129)(H,102,122)(H,103,141)(H,104,140)(H,105,136)(H,106,132)(H,107,134)(H,108,133)(H,109,137)(H,110,138)(H,111,135)(H,112,123)(H,113,139)(H,114,142)(H,125,126)(H,127,128)","m_plus_h":"2032.9222","m_plus_na":"2054.9041","origin_reference":{"doi":"10.1021/acschembio.6b01154","pmid":28106375,"authors":"Metelev M; Arseniev A; Bushin LB; Kuznedelov K; Artamonova TO; Kondratenko R; Khodorkovskii M; Seyedsayamdost MR; Severinov K","title":"Acinetodin and Klebsidin, RNA Polymerase Targeting Lasso Peptides Produced by Human Isolates of Acinetobacter gyllenbergii and Klebsiella pneumoniae.","journal":"ACS Chemical Biology","year":2017,"volume":"12","issue":"3","pages":"814-824"},"origin_organism":{"id":9869,"type":"Bacterium","genus":"Klebsiella","species":"pneumoniae 4541−2","taxon":{"id":92,"name":"Klebsiella","rank":"genus","taxon_db":"lpsn","external_id":"515890","ncbi_id":570,"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":79,"name":"Gammaproteobacteria","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":1236},{"id":87,"name":"Enterobacterales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":91347},{"id":88,"name":"Enterobacteriaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":543}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1021/acschembio.6b01154","structure_smiles":"CCC(C)C1NC(=O)C(C(C)CC)NC(=O)C2CCCN2C(=O)CNC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)CNC(=O)CCC(C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC(N)=O)C(=O)N2CCCC2C(=O)NC(CC(N)=O)C(=O)NCC(=O)NC(C(=O)NC(CCSC)C(=O)NC(CC2=C[NH]C=N2)C(=O)NC(CC2=CC=C(O)C=C2)C(=O)NCC(=O)O)C(C)C)NC1=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0001639"},{"external_db_name":"npmrd","external_db_code":"NP0016088"}],"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":"CCC(C)C1N=C(O)C2CCCN2C(=O)CN=C(O)C(CC(O)=O)N=C(O)C(CO)N=C(O)CN=C(O)CCC(N=C(O)C(N=C1O)C(C)CC)C(O)=NC(Cc1ccccc1)C(O)=NC(Cc1ccccc1)C(O)=NC(CC(O)=N)C(=O)N1CCCC1C(O)=NC(CC(O)=N)C(O)=NCC(O)=NC(C(C)C)C(O)=NC(CCSC)C(O)=NC(Cc1cnc[nH]1)C(O)=NC(Cc1ccc(O)cc1)C(O)=NCC(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=XNBIEFNBLNDRGW-UHFFFAOYSA-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":["1-hydroxy-2-unsubstituted benzenoids","Alcohols and polyols","Alpha amino acid amides","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Amphetamines and derivatives","Azacyclic compounds","Azoles","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic carboximidic acids","Dialkylthioethers","Dicarboxylic acids and derivatives","Heteroaromatic compounds","Hybrid peptides","Hydrocarbon derivatives","Imidazoles","Imidazolyl carboxylic acids and derivatives","Lactams","N-acyl-alpha amino acids","N-acyl-alpha amino acids and derivatives","N-acylpyrrolidines","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","Peptidomimetics","Phenethylamines","Phenols","Polyols","Primary alcohols","Propargyl-type 1,3-dipolar organic compounds","Pyrrolidines","Substituted imidazoles","Sulfenyl compounds","Tertiary carboxylic acid amides","Thioethers"],"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","N-acyl-alpha amino acid or derivatives","N-acyl-alpha-amino acid","Alpha-amino acid amide","Amphetamine or derivatives","Alpha-amino acid or derivatives","N-acylpyrrolidine","Imidazolyl carboxylic acid derivative","1-hydroxy-2-unsubstituted benzenoid","Phenol","Benzenoid","Dicarboxylic acid or derivatives","Monocyclic benzene moiety","Heteroaromatic compound","Cyclic carboximidic acid","Tertiary carboxylic acid amide","Pyrrolidine","Imidazole","Azole","Lactam","Carboxamide group","Azacycle","Organoheterocyclic compound","Dialkylthioether","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Sulfenyl compound","Thioether","Polyol","Carboxylic acid","Carboxylic acid derivative","Carboximidic acid derivative","Carboximidic acid","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Primary alcohol","Organosulfur compound","Organooxygen compound","Organonitrogen compound","Carbonyl group","Alcohol","Aromatic heteropolycyclic 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/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/C0000188","name":"Amphetamines and derivatives","chemont_id":"CHEMONTID:0000188","description":"Organic compounds containing or derived from 1-phenylpropan-2-amine."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003023","name":"N-acylpyrrolidines","chemont_id":"CHEMONTID:0003023","description":"N-Acylated Pyrrolidine derivatives. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"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/C0004646","name":"1-hydroxy-2-unsubstituted benzenoids","chemont_id":"CHEMONTID:0004646","description":"Phenols that a unsubstituted at the 2-position."},{"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/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/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/C0003881","name":"Cyclic carboximidic acids","chemont_id":"CHEMONTID:0003881","description":"Organic acids with the general formula RC(=N)-OH (R=H, organic group), where the carboximidic acid group is part of a cycle."},{"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/C0003260","name":"Sulfenyl compounds","chemont_id":"CHEMONTID:0003260","description":"Organosulfur compounds a sulfenyl group with the general formula RS (R = organyl)."},{"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/C0002286","name":"Polyols","chemont_id":"CHEMONTID:0002286","description":"Organic compounds containing more than one hydroxyl groups."},{"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/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/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/C0000286","name":"Primary alcohols","chemont_id":"CHEMONTID:0000286","description":"Compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl)."},{"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. 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