Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08109"

Predicate	Value (sorted: default)
rdfs:label	"(1S,4R,7AR)-4-BUTOXY-1-[(1R)-1-FORMYLPROPYL]-2,4,5,6,7,7A-HEXAHYDRO-1H-ISOINDOLE-3-CARBOXYLIC ACID"
rdf:type	drugbank:drugs
drugbank:description	" experimental This compound belongs to the isoindoles. These are heteropolycyclic compounds whose structure contain isoindole, a benzo-fused pyrrole. Isoindoles Organic Compounds Heterocyclic Compounds Isoindoles and Derivatives Isoindoles Pyrroline Carboxylic Acids Enolates Ethers Polyamines Enamines Carboxylic Acids Aldehydes pyrroline carboxylic acid or derivative pyrroline carboxylic acid pyrroline polyamine enolate carboxylic acid derivative ether enamine carboxylic acid organonitrogen compound aldehyde logP 2.45 ALOGPS logS -3.2 ALOGPS Water Solubility 2.06e-01 g/l ALOGPS logP 2.1 ChemAxon IUPAC Name (1S,4R,7aR)-4-butoxy-1-[(2R)-1-oxobutan-2-yl]-2,4,5,6,7,7a-hexahydro-1H-isoindole-3-carboxylic acid ChemAxon Traditional IUPAC Name (3S,3aR,7R)-7-butoxy-3-[(2R)-1-oxobutan-2-yl]-3,3a,4,5,6,7-hexahydro-2H-isoindole-1-carboxylic acid ChemAxon Molecular Weight 309.4006 ChemAxon Monoisotopic Weight 309.194008357 ChemAxon SMILES [H][C@](CC)(C=O)[C@@]1([H])NC(C(O)=O)=C2[C@@]1([H])CCC[C@@]2([H])OCCCC ChemAxon Molecular Formula C17H27NO4 ChemAxon InChI InChI=1S/C17H27NO4/c1-3-5-9-22-13-8-6-7-12-14(13)16(17(20)21)18-15(12)11(4-2)10-19/h10-13,15,18H,3-9H2,1-2H3,(H,20,21)/t11-,12+,13+,15+/m0/s1 ChemAxon InChIKey InChIKey=WRBRCIHZCYLBFW-KYEXWDHISA-N ChemAxon Polar Surface Area (PSA) 75.63 ChemAxon Refractivity 84.63 ChemAxon Polarizability 34.61 ChemAxon Rotatable Bond Count 8 ChemAxon H Bond Acceptor Count 5 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 4.47 ChemAxon pKa (strongest basic) 1.8 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 46937124 PubChem Substance 99444580 PDB LK5 BE0001430 Beta-lactamase Enterobacter cloacae # Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235 unknown Beta-lactamase Defense mechanisms and antibiotic degradation This protein is a serine beta-lactamase with a substrate specificity for cephalosporins ampC Periplasm None 8.67 41302.0 Enterobacter cloacae GenBank Gene Database X07274 GenBank Protein Database 42261 UniProtKB P05364 UniProt Accession AMPC_ENTCL Beta-lactamase precursor Cephalosporinase EC 3.5.2.6 >Beta-lactamase precursor MMRKSLCCALLLGISCSALATPVSEKQLAEVVANTITPLMKAQSVPGMAVAVIYQGKPHY YTFGKADIAANKPVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDAVTRYWPQLTGKQ WQGIRMLDLATYTAGGLPLQVPDEVTDNASLLRFYQNWQPQWKPGTTRLYANASIGLFGA LAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAWGYRDGKAVRVSPGMLDAQA YGVKTNVQDMANWVMANMAPENVADASLKQGIALAQSRYWRIGSMYQGLGWEMLNWPVEA NTVVEGSDSKVALAPLPVAEVNPPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIVMLA NTSYPNPARVEAAYHILEALQ >1146 bp ATGATGAGAAAATCCCTTTGCTGCGCCCTGCTGCTCGGCATCTCTTGCTCTGCTCTCGCC ACGCCAGTGTCAGAAAAACAGCTGGCGGAGGTGGTCGCGAATACGATTACCCCGCTGATG AAAGCCCAGTCTGTTCCAGGCATGGCGGTGGCCGTTATTTATCAGGGAAAACCGCACTAT TACACATTTGGCAAGGCCGATATCGCGGCGAATAAACCCGTTACGCCTCAGACCCTGTTC GAGCTGGGTTCTATAAGTAAAACCTTCACCGGCGTTTTAGGTGGGGATGCCATTGCTCGC GGTGAAATTTCGCTGGACGATGCGGTGACCAGATACTGGCCACAGCTGACGGGCAAGCAG TGGCAGGGTATTCGTATGCTGGATCTCGCCACCTACACCGCTGGCGGCCTGCCGCTACAG GTACCGGATGAGGTCACGGATAACGCCTCCCTGCTGCGCTTTTATCAAAACTGGCAGCCG CAGTGGAAGCCTGGCACAACGCGTCTTTACGCCAACGCCAGCATCGGTCTTTTTGGTGCG CTGGCGGTCAAACCTTCTGGCATGCCCTATGAGCAGGCCATGACGACGCGGGTCCTTAAG CCGCTCAAGCTGGACCATACCTGGATTAACGTGCCGAAAGCGGAAGAGGCGCATTACGCC TGGGGCTATCGTGACGGTAAAGCGGTGCGCGTTTCGCCGGGTATGCTGGATGCACAAGCC TATGGCGTGAAAACCAACGTGCAGGATATGGCGAACTGGGTCATGGCAAACATGGCGCCG GAGAACGTTGCTGATGCCTCACTTAAGCAGGGCATCGCGCTGGCGCAGTCGCGCTACTGG CGTATCGGGTCAATGTATCAGGGTCTGGGCTGGGAGATGCTCAACTGGCCCGTGGAGGCC AACACGGTGGTCGAGGGCAGCGACAGTAAGGTAGCACTGGCGCCGTTGCCCGTGGCAGAA GTGAATCCACCGGCTCCCCCGGTCAAAGCGTCCTGGGTCCATAAAACGGGCTCTACTGGC GGGTTTGGCAGCTACGTGGCCTTTATTCCTGAAAAGCAGATCGGTATTGTGATGCTCGCG AATACAAGCTATCCGAACCCGGCACGCGTTGAGGCGGCATACCATATCCTCGAGGCGCTA CAGTAA PF00144 Beta-lactamase component cell component periplasmic space component periplasmic space (sensu Gram-negative Bacteria) function beta-lactamase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function catalytic activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides process metabolism process cellular metabolism process drug metabolism process antibiotic metabolism process antibiotic catabolism process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process physiological process process response to antibiotic "

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