{"id":20940,"npaid":"NPA020940","original_name":"8-epi-thienamycin","mol_formula":"C11H16N2O4S","mol_weight":"272.3260","exact_mass":"272.0831","inchikey":"WKDDRNSBRWANNC-SHYZEUOFSA-N","smiles":"C[C@@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCN)O","cluster_id":1206,"node_id":1025,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C11H16N2O4S/c1-5(14)8-6-4-7(18-3-2-12)9(11(16)17)13(6)10(8)15/h5-6,8,14H,2-4,12H2,1H3,(H,16,17)/t5-,6+,8+/m0/s1","m_plus_h":"273.0904","m_plus_na":"295.0723","origin_reference":{"doi":"10.7164/antibiotics.36.1109","pmid":6630073,"authors":"Wilson KE; Kempf AJ; Liesch JM; Arison BH","title":"NORTHIENAMYCIN AND 8-EPI-THIENAMYCIN, NEW CARBAPENEMS FROM STREPTOMYCES CATTLEYA","journal":"Journal of Antibiotics","year":1983,"volume":"36","issue":"9","pages":"1109-1117"},"origin_organism":{"id":3725,"type":"Bacterium","genus":"Streptomyces","species":"cattleya","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":"10.7164/antibiotics.36.1109","structure_smiles":"C[C@@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCN)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0021913"}],"classyfire":{"class":{"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)."},"smiles":"C[C@H](O)[C@@H]1[C@H]2CC(SCCN)=C(N2C1=O)C(O)=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=WKDDRNSBRWANNC-SHYZEUOFSA-N","subclass":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000162","name":"Beta lactams","chemont_id":"CHEMONTID:0000162","description":"Organic compounds containing a four-member lactam (a cyclic amide)."},"ancestors":["Alcohols and polyols","Alpha amino acids and derivatives","Amines","Amino acids","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Azepines","Azetidines","Beta lactams","Carbapenems","Carbonyl compounds","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Hydrocarbon derivatives","Lactams","Monoalkylamines","Monocarboxylic acids and derivatives","Organic acids and derivatives","Organic compounds","Organic nitrogen compounds","Organic oxides","Organic oxygen compounds","Organoheterocyclic compounds","Organonitrogen compounds","Organooxygen compounds","Organopnictogen compounds","Organosulfur compounds","Primary amines","Pyrroline carboxylic acids","Pyrroline carboxylic acids and derivatives","Pyrrolines","Secondary alcohols","Sulfenyl compounds","Tertiary carboxylic acid amides","Thienamycins","Thioenol ethers","Thioethers","Vinylogous thioesters"],"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 thienamycins. These are beta-lactam antibiotics that differ from penicillins in having the thiazolidine sulfur atom replaced by carbon, the sulfur then becoming the first atom in the side chain.","substituents":["Thienamycin","Alpha-amino acid or derivatives","Pyrroline carboxylic acid","Pyrroline carboxylic acid or derivatives","Azepine","Vinylogous thioester","Tertiary carboxylic acid amide","Pyrroline","Amino acid or derivatives","Amino acid","Azetidine","Carboxamide group","Thioenolether","Secondary alcohol","Azacycle","Carboxylic acid derivative","Carboxylic acid","Monocarboxylic acid or derivatives","Sulfenyl compound","Amine","Primary aliphatic amine","Organic nitrogen compound","Alcohol","Carbonyl group","Hydrocarbon derivative","Organic oxide","Organonitrogen compound","Organooxygen compound","Organosulfur compound","Primary amine","Organic oxygen compound","Aliphatic heteropolycyclic compound"],"direct_parent":{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002362","name":"Thienamycins","chemont_id":"CHEMONTID:0002362","description":"Beta-lactam antibiotics that differ from penicillins in having the thiazolidine sulfur atom replaced by carbon, the sulfur then becoming the first atom in the side chain."},"intermediate_nodes":[{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000167","name":"Carbapenems","chemont_id":"CHEMONTID:0000167","description":"Beta-lactam derivatives in which the beta-lactam ring shares the nitrogen atom with a pyrrole-2-carboxylic acid."}],"alternative_parents":[{"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."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0002417","name":"Pyrroline carboxylic acids","chemont_id":"CHEMONTID:0002417","description":"Heterocyclic compounds containing a pyrroline ring substituted by one or more carboxylic acid groups."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000069","name":"Azepines","chemont_id":"CHEMONTID:0000069","description":"Organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0004020","name":"Vinylogous thioesters","chemont_id":"CHEMONTID:0004020","description":"Organic compounds containing a thioester group, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) moiety."},{"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/C0002352","name":"Thioenol ethers","chemont_id":"CHEMONTID:0002352","description":"Compounds containing the enol ether functional group, with the formula R3SCR2=CR1."},{"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/C0000102","name":"Azetidines","chemont_id":"CHEMONTID:0000102","description":"Organic compounds containing a saturated four-member heterocycle where one nitrogen atom replaces a carbon atom."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0001661","name":"Secondary alcohols","chemont_id":"CHEMONTID:0001661","description":"Compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl)."},{"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/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/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/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/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/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/C0000469","name":"Monoalkylamines","chemont_id":"CHEMONTID:0000469","description":"Organic compounds containing an primary aliphatic amine group."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0003940","name":"Organic oxides","chemont_id":"CHEMONTID:0003940","description":"Organic compounds containing an oxide group."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","pyrroline (CHEBI:23763)","carboxylic acid (CHEBI:33575)","azepine (CHEBI:48105)","organosulfur compound (CHEBI:33261)","carboxamide (CHEBI:37622)","organic sulfide (CHEBI:16385)","amino acid (CHEBI:33709)","azetidines (CHEBI:38777)","secondary alcohol (CHEBI:35681)","organonitrogen heterocyclic compound (CHEBI:38101)","monocarboxylic acid (CHEBI:25384)","organic molecule (CHEBI:72695)","carbonyl compound (CHEBI:36586)","alkylamine (CHEBI:13759)","organic oxide (CHEBI:25701)","carbapenems (CHEBI:46633)","chemical entity (CHEBI:24431)","organic acid (CHEBI:64709)","organic heterocyclic compound (CHEBI:24532)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","organic molecular entity (CHEBI:50860)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","nitrogen molecular entity (CHEBI:51143)","amine (CHEBI:32952)","primary amine (CHEBI:32877)","lactam (CHEBI:24995)","beta-lactam (CHEBI:35627)","carboxylic acid anion (CHEBI:29067)","peptide (CHEBI:16670)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":["Carbapenems"],"pathway_results":["Amino acids and Peptides"],"superclass_results":["β-lactams"]}}