{"id":33059,"npaid":"NPA033059","original_name":"Ammosester B","mol_formula":"C13H11ClN4O3","mol_weight":"306.7090","exact_mass":"306.0520","inchikey":"DVCQUDXXTKJSPL-UHFFFAOYSA-N","smiles":"COC(=O)C1=NC2=C3C(=C1)C(=O)N(C)C3=C(N)C(Cl)=C2N","cluster_id":483,"node_id":434,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C13H11ClN4O3/c1-18-11-6-4(12(18)19)3-5(13(20)21-2)17-10(6)8(15)7(14)9(11)16/h3H,15-16H2,1-2H3","m_plus_h":"307.0593","m_plus_na":"329.0412","origin_reference":{"doi":"10.1093/jimb/kuab027","pmid":33982054,"authors":"Luo, Jun; Yang, Dong; ; Adhikari, Ajeeth; Dong, Liao-Bin; Ye, Fei; Yan, Xiaohui; Rader, Christoph; Shen, Ben","title":"Discovery of ammosesters by mining the Streptomyces uncialis DCA2648 genome revealing new insight into ammosamide biosynthesis.","journal":"Journal of Industrial Microbiology and Biotechnology","year":2021,"volume":"48","issue":"3-4","pages":"kuab027"},"origin_organism":{"id":10699,"type":"Bacterium","genus":"Streptomyces","species":"uncialis SB18002","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":"10.1093/jimb/kuab027","structure_smiles":"COC(=O)C1=NC2=C3C(=C1)C(=O)N(C)C3=C(N)C(Cl)=C2N","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"mibig","external_db_code":"BGC0002343"}],"classyfire":{"class":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001253","name":"Quinolines and derivatives","chemont_id":"CHEMONTID:0001253","description":"Compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene."},"smiles":"COC(=O)C1=NC2=C3C(=C1)C(=O)N(C)C3=C(N)C(Cl)=C2N","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=DVCQUDXXTKJSPL-UHFFFAOYSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000053","name":"Aminoquinolines and derivatives","chemont_id":"CHEMONTID:0000053","description":"Organic compounds containing an amino group attached to a quinoline ring system."},"ancestors":["2-halopyridines","Amines","Amino acids and derivatives","Amino acids, peptides, and analogues","Aminoquinolines and derivatives","Aniline and substituted anilines","Aryl chlorides","Aryl halides","Azacyclic compounds","Benzene and substituted derivatives","Benzenoids","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acid esters","Carboxylic acids and derivatives","Chemical entities","Chloroalkenes","Chloroquinolines","Fatty Acyls","Fatty acid esters","Fatty amides","Haloalkenes","Halopyridines","Haloquinolines","Heteroaromatic compounds","Hydrocarbon derivatives","Imines","Indoles and derivatives","Ketimines","Lactams","Lipids and lipid-like molecules","Methoxyanilines","Methyl esters","Methylpyridines","Monoalkylamines","Monocarboxylic acids and derivatives","N-acyl amines","N-alkylpyrrolidines","Organic 1,3-dipolar compounds","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organochlorides","Organohalogen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Polyhalopyridines","Primary amines","Propargyl-type 1,3-dipolar organic compounds","Pyridinecarboxylic acids","Pyridinecarboxylic acids and derivatives","Pyridines and derivatives","Pyrrolidine-2-ones","Pyrrolidines","Pyrrolidones","Quinoline carboxamides","Quinolines and derivatives","Secondary ketimines","Tertiary amines","Tertiary carboxylic acid amides","Vinyl chlorides","Vinyl halides"],"superclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000002","name":"Organoheterocyclic compounds","chemont_id":"CHEMONTID:0000002","description":"Compounds containing a ring with least one carbon atom and one non-carbon atom."},"description":"This compound belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system.","substituents":["Aminoquinoline","Haloquinoline","Chloroquinoline","Indole or derivatives","Pyridine carboxylic acid","Pyridine carboxylic acid or derivatives","Aryl chloride","Aryl halide","Pyridine","Benzenoid","Tertiary carboxylic acid amide","Methyl ester","Heteroaromatic compound","Tertiary amine","Carboxylic acid ester","Amino acid or derivatives","Lactam","Carboxamide group","Azacycle","Carboxylic acid derivative","Organonitrogen compound","Organooxygen compound","Primary amine","Organic nitrogen compound","Amine","Hydrocarbon derivative","Organic oxide","Organic oxygen compound","Organohalogen compound","Organochloride","Aromatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000053","name":"Aminoquinolines and derivatives","chemont_id":"CHEMONTID:0000053","description":"Organic compounds containing an amino group attached to a quinoline ring system."},"intermediate_nodes":[],"alternative_parents":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004008","name":"Chloroquinolines","chemont_id":"CHEMONTID:0004008","description":"Compounds containing a quinoline moiety, which carries one or more chlorine atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002414","name":"Pyridinecarboxylic acids","chemont_id":"CHEMONTID:0002414","description":"Compounds containing a pyridine ring bearing a carboxylic acid group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000211","name":"Indoles and derivatives","chemont_id":"CHEMONTID:0000211","description":"Organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001030","name":"Aryl chlorides","chemont_id":"CHEMONTID:0001030","description":"Organic compounds containing the acyl chloride functional group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002448","name":"Benzenoids","chemont_id":"CHEMONTID:0002448","description":"Aromatic compounds containing one or more benzene rings."},{"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/C0003416","name":"Methyl esters","chemont_id":"CHEMONTID:0003416","description":"Organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group."},{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002452","name":"Tertiary amines","chemont_id":"CHEMONTID:0002452","description":"Amines having the nitrogen atom linked to exactly three hydrocarbyl groups."},{"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/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/C0001516","name":"Organochlorides","chemont_id":"CHEMONTID:0001516","description":"Compounds containing a chemical bond between a carbon atom and a chlorine atom."},{"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/C0002450","name":"Primary amines","chemont_id":"CHEMONTID:0002450","description":"Amines having the nitrogen atom linked to exactly one hydrocarbyl 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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"molecular_framework":"Aromatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["quinolines (CHEBI:26513)","pyridines (CHEBI:26421)","aromatic carboxylic acid (CHEBI:33859)","indoles (CHEBI:24828)","organochlorine compound (CHEBI:36683)","benzenoid aromatic compound (CHEBI:33836)","carboxamide (CHEBI:37622)","organic aromatic compound (CHEBI:33659)","carboxylic ester (CHEBI:33308)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","tertiary amine (CHEBI:32876)","lactam (CHEBI:24995)","organonitrogen heterocyclic compound (CHEBI:38101)","primary amine (CHEBI:32877)","organic molecule (CHEBI:72695)","organic oxide (CHEBI:25701)","aminoquinoline (CHEBI:36709)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","pyridinemonocarboxylic acid (CHEBI:26420)","organohalogen compound (CHEBI:36684)","haloarene (CHEBI:50887)","organic acid (CHEBI:64709)","carboxylic acid (CHEBI:33575)","amide (CHEBI:32988)","carbonyl compound (CHEBI:36586)","nitrogen molecular entity (CHEBI:51143)","organic molecular entity (CHEBI:50860)","amine (CHEBI:32952)","oxygen molecular entity (CHEBI:25806)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]}}