{"id":33489,"npaid":"NPA033489","original_name":"Anthelvencin C","mol_formula":"C20H27N9O3","mol_weight":"441.4960","exact_mass":"441.2237","inchikey":"QLVFNFMPVONXSG-UHFFFAOYSA-N","smiles":"CN1C=C(NC(=O)C2=CC(NC(=O)C3CCC(N)=N3)=CN2C)C=C1C(=O)NCCC(=N)N","cluster_id":9632,"node_id":4215,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C20H27N9O3/c1-28-10-12(7-14(28)19(31)24-6-5-16(21)22)26-20(32)15-8-11(9-29(15)2)25-18(30)13-3-4-17(23)27-13/h7-10,13H,3-6H2,1-2H3,(H3,21,22)(H2,23,27)(H,24,31)(H,25,30)(H,26,32)","m_plus_h":"442.2310","m_plus_na":"464.2129","origin_reference":{"doi":"10.1021/acschembio.9b00960","pmid":32129986,"authors":"Aubry, Céline; Clerici, Paolo; Gerbaud, Claude; Lautru, Sylvie; Micouin, Laurent; Pernodet, Jean-Luc","title":"Revised Structure of Anthelvencin A and Characterization of the Anthelvencin Biosynthetic Gene Cluster","journal":"ACS Chemical Biology","year":2020,"volume":"15","issue":"4","pages":"945-951"},"origin_organism":{"id":10816,"type":"Bacterium","genus":"Streptomyces","species":"venezuelae ATCC 14583","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/acschembio.9b00960","structure_smiles":"CN1C=C(NC(=O)C2=CC(NC(=O)C3CCC(N)=N3)=CN2C)C=C1C(=O)NCCC(=N)N","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002042"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000265","name":"Carboxylic acids and derivatives","chemont_id":"CHEMONTID:0000265","description":"Compounds containing a carboxylic acid group with the formula -C(=O)OH or a derivative thereof."},"smiles":"CN1C=C(NC(=O)C2=CC(NC(=O)C3CCC(N)=N3)=CN2C)C=C1C(=O)NCCC(N)=N","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=QLVFNFMPVONXSG-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000013","name":"Amino acids, peptides, and analogues","chemont_id":"CHEMONTID:0000013","description":"Organic compounds containing an amino acid or a peptide backbone, or derivatives thereof."},"ancestors":["2-heteroaryl carboxamides","Alpha amino acid amides","Alpha amino acids and derivatives","Amidines","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Carbonyl compounds","Carboxamidines","Carboximidamides","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids and derivatives","Chemical entities","Enamines","Fatty Acyls","Fatty amides","Heteroaromatic compounds","Hydrocarbon derivatives","Imidolactams","Lipids and lipid-like molecules","N-acyl amines","N-arylamides","N-methylpyrroles","N-substituted pyrroles","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","Peptidomimetics","Propargyl-type 1,3-dipolar organic compounds","Pyrrole carboxamides","Pyrrole carboxylic acids and derivatives","Pyrrole oligoamides","Pyrroles","Pyrroline carboxylic acids and derivatives","Pyrrolines","Secondary carboxylic acid amides","Substituted pyrroles","Tertiary amines","Trialkylamines"],"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 alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.","substituents":["Alpha-amino acid or derivatives","2-heteroaryl carboxamide","Pyrrole-2-carboxamide","Pyrrole-2-carboxylic acid or derivatives","Pyrroline carboxylic acid or derivatives","N-arylamide","N-methylpyrrole","Imidolactam","Substituted pyrrole","Heteroaromatic compound","Pyrrole","Pyrroline","Carboxamide group","Secondary carboxylic acid amide","Amidine","Organic 1,3-dipolar compound","Organoheterocyclic compound","Azacycle","Carboxylic acid amidine","Propargyl-type 1,3-dipolar organic compound","Carboximidamide","Hydrocarbon derivative","Organic oxide","Organooxygen compound","Organonitrogen compound","Organic oxygen compound","Organic nitrogen compound","Carbonyl group","Amine","Aromatic heteromonocyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000060","name":"Alpha amino acids and derivatives","chemont_id":"CHEMONTID:0000060","description":"Amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000347","name":"Amino acids and derivatives","chemont_id":"CHEMONTID:0000347","description":"Organic compounds containing an amine group, a carboxylic acid group (or a derivative thereof), and a side-chain that is specific to each amino acid."}],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002287","name":"Pyrroline carboxylic acids and derivatives","chemont_id":"CHEMONTID:0002287","description":"Heterocyclic compounds containing a pyrroline ring substituted by one or more carboxylic acid groups (or derivative thereof)."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002556","name":"Pyrrole carboxamides","chemont_id":"CHEMONTID:0002556","description":"Heterocyclic compounds containing a pyrrole ring bearing a carboxamide."},{"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/C0003282","name":"N-arylamides","chemont_id":"CHEMONTID:0003282","description":"Organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002809","name":"N-methylpyrroles","chemont_id":"CHEMONTID:0002809","description":"Organic heterocyclic compounds containing a N-methylated pyrrole."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003886","name":"Imidolactams","chemont_id":"CHEMONTID:0003886","description":"Cyclic organooxygen compounds containing the structure RC(=N)N where the central carbon atom and one of the linked nitrogen atoms are part of the same ring( R here is an organyl group). They can also be viewed as analogs of lactams where the oxygen atom is replaced by a nitrogen atom."},{"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/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/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/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/C0001045","name":"Carboxamidines","chemont_id":"CHEMONTID:0001045","description":"Carboxylic acid derivatives containing the amidine group."},{"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/C0002449","name":"Amines","chemont_id":"CHEMONTID:0002449","description":"Compounds formally derived from ammonia by replacing one, two or three hydrogen atoms by hydrocarbyl groups, and having the general structures RNH2 (primary amines), R2NH (secondary amines), R3N (tertiary amines)."},{"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/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 heteromonocyclic compounds","external_descriptors":[],"predicted_chebi_terms":["pyrroline (CHEBI:23763)","pyrroles (CHEBI:26455)","carboxamide (CHEBI:37622)","organic aromatic compound (CHEBI:33659)","aromatic amide (CHEBI:62733)","heterocyclic compound (CHEBI:5686)","dicarboximide (CHEBI:35356)","organosulfur compound (CHEBI:33261)","dipolar compound (CHEBI:51151)","organonitrogen heterocyclic compound (CHEBI:38101)","carboxamidine (CHEBI:35359)","organonitrogen compound (CHEBI:35352)","amine (CHEBI:32952)","carbonyl compound (CHEBI:36586)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","organooxygen compound (CHEBI:36963)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","amide (CHEBI:32988)","nitrogen molecular entity (CHEBI:51143)","organic molecular entity (CHEBI:50860)","amidine (CHEBI:2634)","oxygen molecular entity (CHEBI:25806)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]}}