{"id":33270,"npaid":"NPA033270","original_name":"Nocathioamide A","mol_formula":"C54H74N16O15S4","mol_weight":"1315.5510","exact_mass":"1314.4402","inchikey":"CODBWSAIQSAFCS-MYZGCEDNSA-N","smiles":"C=C1NC(=O)C2CSCC3NC(=O)C(CSC(C)C(NC(=S)C(CC4=CN=C[NH]4)NC(=O)C4=CSC(C(C)NC(C)=O)=N4)C(=O)N[C@@H](CC(C)C(=O)NC(=O)CC(C(=O)O)NC(=O)C(C)NC3=O)C(=O)N2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CC(C)C)NC1=O","cluster_id":9584,"node_id":6411,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C54H74N16O15S4/c1-22(2)12-32-53(83)70-11-9-10-38(70)49(81)66-36-19-88-27(7)40(69-51(86)31(14-29-16-55-21-56-29)61-48(80)37-20-89-52(67-37)26(6)57-28(8)71)50(82)60-30-13-23(3)41(73)68-39(72)15-33(54(84)85)63-43(75)25(5)59-46(78)35(65-47(36)79)18-87-17-34(64-44(30)76)45(77)58-24(4)42(74)62-32/h16,20-23,25-27,30-36,38,40H,4,9-15,17-19H2,1-3,5-8H3,(H,55,56)(H,57,71)(H,58,77)(H,59,78)(H,60,82)(H,61,80)(H,62,74)(H,63,75)(H,64,76)(H,65,79)(H,66,81)(H,69,86)(H,84,85)(H,68,72,73)/t23?,25?,26?,27?,30-,31?,32+,33?,34?,35?,36?,38+,40?/m0/s1","m_plus_h":"1315.4475","m_plus_na":"1337.4294","origin_reference":{"doi":"10.1002/anie.202102571","pmid":33991039,"authors":"Aziz, Saefuddin; Berscheid, Anne; Brötz-Oesterhelt, Heike; Gehringer, Matthias; Gross, Harald; Kramer, Markus; Saad, Hamada; Straetener, Jan","title":"Nocathioamides, Uncovered by a Tunable Metabologenomic Approach, Define a Novel Class of Chimeric Lanthipeptides","journal":"Angewandte Chemie International Edition","year":2021,"volume":"60","issue":"30","pages":"16472-16479"},"origin_organism":{"id":39,"type":"Fungus","genus":"Unknown-fungus","species":"sp.","taxon":{"id":1724,"name":"Unknown-fungus","rank":"genus","taxon_db":"mycobank","external_id":null,"ncbi_id":null,"ancestors":[{"id":599,"name":"Eukarya","rank":"domain","taxon_db":"mycobank","external_id":"0","ncbi_id":2759},{"id":600,"name":"Fungi","rank":"kingdom","taxon_db":"mycobank","external_id":"90157","ncbi_id":4751}]}},"syntheses":[],"reassignments":[],"mol_structures":[{"current_structure":true,"reference_doi":"10.1002/anie.202102571","structure_smiles":"C=C1NC(=O)C2CSCC3NC(=O)C(CSC(C)C(NC(=S)C(CC4=CN=C[NH]4)NC(=O)C4=CSC(C(C)NC(C)=O)=N4)C(=O)N[C@@H](CC(C)C(=O)NC(=O)CC(C(=O)O)NC(=O)C(C)NC3=O)C(=O)N2)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CC(C)C)NC1=O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003298","name":"Polypeptides","chemont_id":"CHEMONTID:0003298","description":"Peptides containing ten or more amino acid residues."},"smiles":"CC(C)C[C@H]1NC(=O)C(=C)NC(=O)C2CSCC3NC(=O)C(CSC(C)C(NC(=S)C(CC4=CN=CN4)NC(=O)C4=CSC(=N4)C(C)NC(C)=O)C(=O)N[C@@H](CC(C)C(=O)NC(=O)CC(NC(=O)C(C)NC3=O)C(O)=O)C(=O)N2)NC(=O)[C@H]2CCCN2C1=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=CODBWSAIQSAFCS-MYZGCEDNSA-N","subclass":null,"ancestors":["2,4-disubstituted thiazoles","Acetamides","Alanine and derivatives","Alpha amino acid amides","Alpha amino acids and derivatives","Amidines","Amino acids and derivatives","Amino acids, peptides, and analogues","Asparagine and derivatives","Azacyclic compounds","Azoles","Carboximidamides","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid imides","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Cyclic peptides","Cysteine and derivatives","Dialkylthioethers","Dicarboximides","Fatty Acyls","Fatty amides","Formamidines","Heteroaromatic compounds","Hydrocarbon derivatives","Imidazoles","Imidothioesters","Imidothioic acids and derivatives","Lactams","Leucine and derivatives","Lipids and lipid-like molecules","Macrolactams","Monocarboxylic acids and derivatives","N-acyl amines","N-acyl-alpha amino acids","N-acyl-alpha amino acids and derivatives","N-acylpyrrolidines","N-unsubstituted carboxylic acid imides","Organic 1,3-dipolar compounds","Organic Polymers","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Peptides","Phenylpropanoids and polyketides","Polypeptides","Propargyl-type 1,3-dipolar organic compounds","Pyrrolidine carboxylic acids and derivatives","Pyrrolidinecarboxamides","Pyrrolidines","Sulfenyl compounds","Tertiary carboxylic acid amides","Thiazolecarboxamides","Thiazolecarboxylic acids and derivatives","Thiazoles","Thioamides","Thiocarboxylic acid amides","Thiocarboxylic acids and derivatives","Thioethers"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003297","name":"Organic Polymers","chemont_id":"CHEMONTID:0003297","description":"Organic compounds, generally large molecules or macromolecules, which are composed of many repeating units."},"description":"This compound belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.","substituents":["Polypeptide","Cyclic alpha peptide","Leucine or derivatives","Asparagine or derivatives","N-acyl-alpha amino acid or derivatives","N-acyl-alpha-amino acid","Macrolactam","Cysteine or derivatives","Alpha-amino acid amide","Alanine or derivatives","Alpha-amino acid or derivatives","N-substituted-alpha-amino acid","Thiazolecarboxylic acid or derivatives","Thiazolecarboxamide","Pyrrolidine-2-carboxamide","Pyrrolidine carboxylic acid or derivatives","N-acylpyrrolidine","2,4-disubstituted 1,3-thiazole","Fatty acyl","N-acyl-amine","Fatty amide","Heteroaromatic compound","Acetamide","Thioamide","Thiazole","Tertiary carboxylic acid amide","Pyrrolidine","Carboxylic acid imide, n-unsubstituted","Imidazole","Dicarboximide","Carboxylic acid imide","Azole","Lactam","Imidothioester","Carboxamide group","Formamidine","Azacycle","Organoheterocyclic compound","Dialkylthioether","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Sulfenyl compound","Carboximidamide","Thioether","Thiocarboxylic acid amide","Monocarboxylic acid or derivatives","Imidothioic acid or derivatives","Carboxylic acid","Carboxylic acid derivative","Amidine","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/C0003298","name":"Polypeptides","chemont_id":"CHEMONTID:0003298","description":"Peptides containing ten or more amino acid residues."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001995","name":"Cyclic peptides","chemont_id":"CHEMONTID:0001995","description":"Compounds containing a cyclic moiety bearing a peptide backbone."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004329","name":"Leucine and derivatives","chemont_id":"CHEMONTID:0004329","description":"Compounds containing leucine or a derivative thereof resulting from reaction of leucine 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/C0004312","name":"Asparagine and derivatives","chemont_id":"CHEMONTID:0004312","description":"Compounds containing asparagine or a derivative thereof resulting from reaction of asparagine 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/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."},{"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/C0002256","name":"Pyrrolidinecarboxamides","chemont_id":"CHEMONTID:0002256","description":"Pyrrolidines in which the pyrrolidine rings is substituted at one or more positions by a carboxamide group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"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/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/C0000510","name":"Thioamides","chemont_id":"CHEMONTID:0000510","description":"Organic compounds containing the functional group with the general structure R-CS-NR'R, where R, R', and R are organic 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/C0001659","name":"N-unsubstituted carboxylic acid imides","chemont_id":"CHEMONTID:0001659","description":"Compounds comprising an N-unsubstituted carboxylic acid imide group, with the general structure R1N(C(R2)=O)C(R3)=O (R1,R2,R3=H, alkyl, aryl)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000078","name":"Imidazoles","chemont_id":"CHEMONTID:0000078","description":"Compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms."},{"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/C0003033","name":"Dicarboximides","chemont_id":"CHEMONTID:0003033","description":"Carboxylic acid amides in which the two acyl groups linked to the central nitrogen atoms are carboacyl groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003922","name":"Acetamides","chemont_id":"CHEMONTID:0003922","description":"Organic compounds with the general formula RNHC(=O)CH3, where R= organyl 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/C0001094","name":"Imidothioesters","chemont_id":"CHEMONTID:0001094","description":"Organic thioester derivatives of imidic acid. They have the general structure RSC(CR')=NR\\\", where R=organyl group, R'-R\\\"= H or organyl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001230","name":"Thiocarboxylic acid amides","chemont_id":"CHEMONTID:0001230","description":"Organic compounds containing an amide of thiocarboxylic acid, with the general structure R1C(=S)N(R2)R3 (R1-R3=H, alkyl, aryl)."},{"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/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/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/C0004729","name":"Formamidines","chemont_id":"CHEMONTID:0004729","description":"Amidines with the general structure Amidines with the general structure RN=CHN(R')R\\\", where R, R',and R\\\" are any atoms not part of an amide or a thioamide group."},{"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/C0003152","name":"Carboximidamides","chemont_id":"CHEMONTID:0003152","description":"Organonitrogen compounds with the general formula RN=CN(R')(R''), (R,R',R'' = H or organyl 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/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/C0000323","name":"Organooxygen compounds","chemont_id":"CHEMONTID:0000323","description":"Organic compounds containing a bond between a carbon atom and an oxygen 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":[]}}