{"id":18790,"npaid":"NPA018790","original_name":"Pretubulysin","mol_formula":"C36H55N5O5S","mol_weight":"669.9330","exact_mass":"669.3924","inchikey":"IUQKJKPHUBJDJV-UMNBWOBWSA-N","smiles":"CC[C@H](C)[C@@H](C(=O)N(C)[C@H](CCC1=NC(=CS1)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@H](C)C(=O)O)C(C)C)NC(=O)[C@H]3CCCCN3C","cluster_id":392,"node_id":353,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C36H55N5O5S/c1-8-24(4)32(39-34(43)30-16-12-13-19-40(30)6)35(44)41(7)29(23(2)3)17-18-31-38-28(22-47-31)33(42)37-27(20-25(5)36(45)46)21-26-14-10-9-11-15-26/h9-11,14-15,22-25,27,29-30,32H,8,12-13,16-21H2,1-7H3,(H,37,42)(H,39,43)(H,45,46)/t24-,25-,27+,29+,30+,32-/m0/s1","m_plus_h":"670.3997","m_plus_na":"692.3816","origin_reference":{"doi":"10.1002/anie.200900406","pmid":19431172,"authors":"Ullrich, Angelika; Chai, Yi; Pistorius, Dominik; Elnakady, Yasser A.; Herrmann, Jennifer E.; Weissman, Kira J.; Kazmaier, Uli; Müller, Rolf","title":"Pretubulysin, a Potent and Chemically Accessible Tubulysin Precursor from Angiococcus disciformis","journal":"Angewandte Chemie International Edition","year":2009,"volume":"48","issue":"24","pages":"4422-4425"},"origin_organism":{"id":1232,"type":"Bacterium","genus":"Angiococcus","species":"disciformis","taxon":{"id":171,"name":"Angiococcus","rank":"genus","taxon_db":"lpsn","external_id":"515137","ncbi_id":null,"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":170,"name":"Archangiaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":39}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/anie.200900406","structure_smiles":"CC[C@H](C)[C@@H](C(=O)N(C)[C@H](CCC1=NC(=CS1)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@H](C)C(=O)O)C(C)C)NC(=O)[C@H]3CCCCN3C","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0008474"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic 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or derivatives thereof."},"ancestors":["2,4-disubstituted thiazoles","2-heteroaryl carboxamides","Alpha amino acid amides","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Amphetamines and derivatives","Azacyclic compounds","Azoles","Benzene and substituted derivatives","Benzenoids","Branched fatty acids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dipeptides","Fatty Acyls","Fatty acids and conjugates","Fatty amides","Gamma amino acids and derivatives","Heteroaromatic compounds","Heterocyclic fatty acids","Hydrocarbon derivatives","Isoleucine and derivatives","Lipids and lipid-like molecules","Medium-chain fatty acids","Methyl-branched fatty acids","Monocarboxylic acids and derivatives","N-acyl amines","N-acyl-alpha amino acids and derivatives","Organic acids and derivatives","Organic 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These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.","substituents":["Alpha-dipeptide","Isoleucine or derivatives","N-acyl-alpha amino acid or derivatives","Gamma amino acid or derivatives","Alpha-amino acid amide","Alpha-amino acid or derivatives","Amphetamine or derivatives","Piperidinecarboxamide","2-piperidinecarboxamide","Medium-chain fatty acid","2-heteroaryl carboxamide","Thiazolecarboxylic acid or derivatives","Thiazolecarboxamide","Branched fatty acid","Methyl-branched fatty acid","Heterocyclic fatty acid","2,4-disubstituted 1,3-thiazole","Monocyclic benzene moiety","Fatty acyl","Fatty acid","Benzenoid","N-acyl-amine","Piperidine","Tertiary carboxylic acid amide","Thiazole","Heteroaromatic compound","Azole","Amino acid or derivatives","Amino acid","Carboxamide group","Tertiary aliphatic amine","Tertiary amine","Secondary carboxylic acid amide","Carboxylic acid","Organoheterocyclic compound","Azacycle","Monocarboxylic acid or derivatives","Organic oxide","Carbonyl group","Hydrocarbon derivative","Amine","Organic nitrogen compound","Organic oxygen compound","Organooxygen compound","Organonitrogen compound","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004830","name":"Dipeptides","chemont_id":"CHEMONTID:0004830","description":"Organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond."},"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/C0004330","name":"Isoleucine and derivatives","chemont_id":"CHEMONTID:0004330","description":"Compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine 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/C0001880","name":"Gamma amino acids and derivatives","chemont_id":"CHEMONTID:0001880","description":"Amino acids having a (-NH2) group attached to the gamma carbon atom."},{"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/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/C0002008","name":"Thiazolecarboxamides","chemont_id":"CHEMONTID:0002008","description":"Heterocyclic compounds containing a thiazole ring which bears a carboxylic acid amide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004817","name":"2-heteroaryl carboxamides","chemont_id":"CHEMONTID:0004817","description":"Compounds containing a heteroaromatic ring that carries a carboxamide group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003086","name":"Medium-chain fatty acids","chemont_id":"CHEMONTID:0003086","description":"Fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003544","name":"Methyl-branched fatty acids","chemont_id":"CHEMONTID:0003544","description":"Fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001989","name":"Heterocyclic fatty acids","chemont_id":"CHEMONTID:0001989","description":"Fatty acids containing a heterocyclic attached to the acyl chain."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002634","name":"2,4-disubstituted thiazoles","chemont_id":"CHEMONTID:0002634","description":"Compounds containing a thiazole ring substituted at the positions 2 and 3."},{"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/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/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/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/C0002239","name":"Trialkylamines","chemont_id":"CHEMONTID:0002239","description":"Organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen."},{"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/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/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/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/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. 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