{"id":20926,"npaid":"NPA020926","original_name":"17927 D","mol_formula":"C13H20N2O5S","mol_weight":"316.3790","exact_mass":"316.1093","inchikey":"ARJTYOGGADEZMH-ABIQKGLWSA-N","smiles":"C[C@@H](C1C2CC([C@@H](N2C1=O)C(=O)O)SCCNC(=O)C)O","cluster_id":6567,"node_id":4550,"has_exclusions":false,"synonyms":[],"inchi":"InChI=1S/C13H20N2O5S/c1-6(16)10-8-5-9(21-4-3-14-7(2)17)11(13(19)20)15(8)12(10)18/h6,8-11,16H,3-5H2,1-2H3,(H,14,17)(H,19,20)/t6-,8?,9?,10?,11+/m0/s1","m_plus_h":"317.1166","m_plus_na":"339.0985","origin_reference":{"doi":"10.7164/antibiotics.36.1581","pmid":6654762,"authors":"Haneishi T; Nakajima M; Serizawa N; Inukai M; Takiguchi Y; Arai M; Satoh S; Kuwano H; Tamura C","title":"A NEW CARBAPENAM NO. 17927 D SUBSTANCE","journal":"Journal of Antibiotics","year":1983,"volume":"36","issue":"11","pages":"1581-1584"},"origin_organism":{"id":6156,"type":"Bacterium","genus":"Streptomyces","species":"fulvoviridis SANK 61278","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.36.1581","structure_smiles":"C[C@@H](C1C2CC([C@@H](N2C1=O)C(=O)O)SCCNC(=O)C)O","is_reassignment":false,"version":1}],"exclusions":[],"external_ids":[{"external_db_name":"npmrd","external_db_code":"NP0021920"}],"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":"[H][C@@](C)(O)C1([H])C(=O)N2C1([H])CC([H])(SCCN=C(C)O)[C@]2([H])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=ARJTYOGGADEZMH-ABIQKGLWSA-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","Amino acids and derivatives","Amino acids, peptides, and analogues","Azacyclic compounds","Azepanes","Azetidines","Beta lactams","Caprolactams","Carbapenams","Carbapenems","Carbonyl compounds","Carboximidic acids","Carboximidic acids and derivatives","Carboxylic acid amides","Carboxylic acid derivatives","Carboxylic acids","Carboxylic acids and derivatives","Chemical entities","Dialkylthioethers","Hydrocarbon derivatives","Lactams","Monocarboxylic acids and derivatives","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","Propargyl-type 1,3-dipolar organic compounds","Pyrrolidine carboxylic acids","Pyrrolidine carboxylic acids and derivatives","Pyrrolidines","Secondary alcohols","Sulfenyl compounds","Tertiary carboxylic acid amides","Thienamycins","Thioethers"],"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","Carbapenam","Alpha-amino acid or derivatives","Pyrrolidine carboxylic acid or derivatives","Pyrrolidine carboxylic acid","Caprolactam","Azepane","Tertiary carboxylic acid amide","Pyrrolidine","Secondary alcohol","Carboxamide group","Azetidine","Azacycle","Dialkylthioether","Organic 1,3-dipolar compound","Propargyl-type 1,3-dipolar organic compound","Sulfenyl compound","Thioether","Monocarboxylic acid or derivatives","Carboxylic acid","Carboxylic acid derivative","Carboximidic acid derivative","Carboximidic acid","Organic nitrogen compound","Organic oxygen compound","Organopnictogen compound","Organic oxide","Hydrocarbon derivative","Organosulfur compound","Organooxygen compound","Organonitrogen compound","Carbonyl group","Alcohol","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/C0003066","name":"Carbapenams","chemont_id":"CHEMONTID:0003066","description":"Beta-lactams with a saturated carbapenem skeleton."},{"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/C0002416","name":"Pyrrolidine carboxylic acids","chemont_id":"CHEMONTID:0002416","description":"Compounds containing a pyrrolidine ring which bears a carboxylic acid. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000163","name":"Caprolactams","chemont_id":"CHEMONTID:0000163","description":"Cyclic amides of caproic acid. Caproic acid is the carboxylic acid derived from hexane with the general formula C5H11COOH."},{"url":"http://classyfire.wishartlab.com/tax_nodes/C0000307","name":"Azepanes","chemont_id":"CHEMONTID:0000307","description":"Organic compounds containing a saturated seven member heterocycle, with one nitrogen atom."},{"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/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/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/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/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/C0002484","name":"Carboximidic acids","chemont_id":"CHEMONTID:0002484","description":"Organic acids with the general formula RC(=N)-OH (R=H, organic 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/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."},{"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."}],"molecular_framework":"Aliphatic heteropolycyclic compounds","external_descriptors":[],"predicted_chebi_terms":["carbapenam (CHEBI:64510)","organonitrogen compound (CHEBI:35352)","organooxygen compound (CHEBI:36963)","carboxylic acid (CHEBI:33575)","pyrrolidinecarboxylic acid (CHEBI:46767)","caprolactams (CHEBI:23000)","azepanes (CHEBI:46986)","carboxamide (CHEBI:37622)","secondary alcohol (CHEBI:35681)","azetidines (CHEBI:38777)","organosulfur compound (CHEBI:33261)","dipolar compound (CHEBI:51151)","carbonyl compound (CHEBI:36586)","aliphatic sulfide (CHEBI:22327)","carboxylic acid anion (CHEBI:29067)","carboximidic acid (CHEBI:48378)","organonitrogen heterocyclic compound (CHEBI:38101)","pnictogen molecular entity (CHEBI:33302)","organic molecular entity (CHEBI:50860)","organic oxide (CHEBI:25701)","organic molecule (CHEBI:72695)","carbapenems (CHEBI:46633)","chemical entity (CHEBI:24431)","organic heterocyclic compound (CHEBI:24532)","lactam (CHEBI:24995)","beta-lactam (CHEBI:35627)","amino acid (CHEBI:33709)","peptide (CHEBI:16670)","pyrrolidines (CHEBI:38260)","amide (CHEBI:32988)","oxygen molecular entity (CHEBI:25806)","polyol (CHEBI:26191)","organic hydroxy compound (CHEBI:33822)","alcohol (CHEBI:30879)","organic sulfide (CHEBI:16385)","nitrogen molecular entity (CHEBI:51143)"],"classification_version":"2.1","predicted_lipidmaps_terms":[]},"npclassifier":{"isglycoside":false,"class_results":[],"pathway_results":["Alkaloids"],"superclass_results":["Ornithine alkaloids"]}}