{"id":33095,"npaid":"NPA033095","original_name":"Tolypamide","mol_formula":"C33H43N5O6S2","mol_weight":"669.8700","exact_mass":"669.2655","inchikey":"DIYGLHMLSSHPNN-NTWMQFTKSA-N","smiles":"CC(C)=CCO[C@H](C)[C@@H]1CC(=O)[C@@H]2CSC(=N2)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H]2CSC(=N2)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O","cluster_id":9545,"node_id":6390,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C33H43N5O6S2/c1-18(2)11-13-44-20(4)23-15-28(40)25-16-45-31(36-25)24(14-21-7-9-22(39)10-8-21)35-30(42)26-17-46-32(37-26)27-6-5-12-38(27)33(43)19(3)34-29(23)41/h7-11,19-20,23-27,39H,5-6,12-17H2,1-4H3,(H,34,41)(H,35,42)/t19-,20+,23-,24-,25-,26-,27-/m0/s1","m_plus_h":"670.2728","m_plus_na":"692.2547","origin_reference":{"doi":"10.1002/ange.202015975","pmid":null,"authors":"Purushothaman, Mugilarasi; Sarkar, Snigdha; Morita, Maho; Gugger, Muriel; Schmidt, Eric W.; Morinaka, Brandon I.","title":"Genome‐Mining‐Based Discovery of the Cyclic Peptide Tolypamide and TolF, a Ser/Thr Forward O‐Prenyltransferase.","journal":"Angewandte Chemie","year":2021,"volume":"133","issue":"15","pages":"8541-8546"},"origin_organism":{"id":10709,"type":"Bacterium","genus":"Tolypothrix","species":"sp.","taxon":{"id":443,"name":"Tolypothrix","rank":"genus","taxon_db":"lpsn","external_id":"0","ncbi_id":111782,"ancestors":[{"id":1,"name":"Bacteria","rank":"domain","taxon_db":"lpsn","external_id":"0","ncbi_id":2},{"id":417,"name":"Cyanobacteria","rank":"phylum","taxon_db":"lpsn","external_id":"0","ncbi_id":1117},{"id":418,"name":"Cyanophyceae","rank":"class","taxon_db":"lpsn","external_id":"0","ncbi_id":null},{"id":419,"name":"Nostocales","rank":"order","taxon_db":"lpsn","external_id":"0","ncbi_id":1161},{"id":441,"name":"Tolypothrichaceae","rank":"family","taxon_db":"lpsn","external_id":"0","ncbi_id":119859}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/ange.202015975","structure_smiles":"CC(C)=CCO[C@H](C)[C@@H]1CC(=O)[C@@H]2CSC(=N2)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H]2CSC(=N2)[C@@H]2CCCN2C(=O)[C@H](C)NC1=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002486"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000064","name":"Macrolactams","chemont_id":"CHEMONTID:0000064","description":"Cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.  They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides."},"smiles":"C[C@@H](OCC=C(C)C)[C@@H]1CC(=O)[C@@H]2CSC(=N2)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H]2CSC(=N2)[C@@H]2CCCN2C(=O)[C@H](C)NC1=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=DIYGLHMLSSHPNN-NTWMQFTKSA-N","subclass":null,"ancestors":["1-hydroxy-2-unsubstituted benzenoids","Alanine and derivatives","Alpha amino acid amides","Alpha amino acids and derivatives","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Azoles","Azolines","Benzene and substituted derivatives","Benzenoids","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Cysteine and derivatives","Dialkyl ethers","Ethers","Fatty Acyls","Fatty amides","Hydrocarbon derivatives","Imidothioesters","Imidothioic acids and derivatives","Imidothiolactones","Ketones","Lactams","Lipids and lipid-like molecules","Macrolactams","N-acyl amines","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","Phenols","Phenylpropanoids and polyketides","Propargyl-type 1,3-dipolar organic compounds","Pyrrolidines","Sulfenyl compounds","Tertiary carboxylic acid amides","Thiazolecarboxamides","Thiazolecarboxylic acids and derivatives","Thiazoles","Thiazolines"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000261","name":"Phenylpropanoids and polyketides","chemont_id":"CHEMONTID:0000261","description":"Organic compounds that are synthesized either from the amino acid phenylalanine (phenylpropanoids) or the decarboxylative condensation of malonyl-CoA (polyketides). Phenylpropanoids are aromatic compounds based on the phenylpropane skeleton. Polyketides usually consist of alternating carbonyl and methylene groups (beta-polyketones), biogenetically derived from repeated condensation of acetyl coenzyme A (via malonyl coenzyme A), and usually the compounds derived from them by further condensations."},"description":"This compound belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.  They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.","substituents":["N-acyl-alpha amino acid or derivatives","Macrolactam","Cysteine or derivatives","Alpha-amino acid amide","Alanine or derivatives","Alpha-amino acid or derivatives","Thiazolecarboxamide","N-acylpyrrolidine","1-hydroxy-2-unsubstituted benzenoid","Phenol","Fatty acyl","Imidothiolactone","Benzenoid","N-acyl-amine","Fatty amide","Monocyclic benzene moiety","Meta-thiazoline","Thiazole","Tertiary carboxylic acid amide","Pyrrolidine","Lactam","Ketone","Imidothioester","Carboxamide group","Azacycle","Organoheterocyclic compound","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Sulfenyl compound","Imidothioic acid or derivatives","Ether","Dialkyl ether","Carboxylic acid derivative","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organosulfur compound","Organooxygen compound","Organonitrogen compound","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000064","name":"Macrolactams","chemont_id":"CHEMONTID:0000064","description":"Cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.  They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides."},"intermediate_nodes":[],"alternative_parents":[{"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/C0004313","name":"Cysteine and derivatives","chemont_id":"CHEMONTID:0004313","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/C0002309","name":"Alpha amino acid amides","chemont_id":"CHEMONTID:0002309","description":"Amide derivatives of alpha amino acids."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004314","name":"Alanine and derivatives","chemont_id":"CHEMONTID:0004314","description":"Compounds containing alanine or a derivative thereof resulting from reaction of alanine 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/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/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/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/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/C0003885","name":"Imidothiolactones","chemont_id":"CHEMONTID:0003885","description":"Analogs of imidolactones where the oxygen atom is replaced by a sulfur atom. They have the general structure RC(=N)SR' where the central carbon atom is part of a ring. R,R' =  organyl group."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000229","name":"Thiazolines","chemont_id":"CHEMONTID:0000229","description":"Heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms."},{"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/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/C0000118","name":"Ketones","chemont_id":"CHEMONTID:0000118","description":"Organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol."},{"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/C0002462","name":"Imidothioic acids and derivatives","chemont_id":"CHEMONTID:0002462","description":"Sulfur derivatives of imidic acid (a derivatives thereof) containing the functional group -RC(=N)S, obtained by replacing the oxygen atom by a sulfur atom."},{"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/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/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/C0000278","name":"Organonitrogen compounds","chemont_id":"CHEMONTID:0000278","description":"Organic compounds containing a nitrogen atom."},{"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."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":[],"classification_version":"2.1","predicted_lipidmaps_terms":[]}}