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PredicateValue (sorted: none)
rdf:type
ns1:drugs
ns1:description
" experimental This compound belongs to the 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. Alpha Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Para Thiazepines Dicarboxylic Acids and Derivatives Thiazoles Imidazoles Polyols Thioethers Enolates Polyamines Carboxylic Acids para-thiazepine dicarboxylic acid derivative azole thiazole imidazole polyol carboxylic acid polyamine thioether enolate organonitrogen compound logP 1.9 ALOGPS logS -2.6 ALOGPS Water Solubility 8.10e-01 g/l ALOGPS logP 0.2 ChemAxon IUPAC Name (7R)-7-{7-thia-1,9-diazatricyclo[6.3.0.0^{2,6}]undeca-2(6),8,10-trien-10-yl}-2,7-dihydro-1,4-thiazepine-3,6-dicarboxylic acid ChemAxon Traditional IUPAC Name (7R)-7-{7-thia-1,9-diazatricyclo[6.3.0.0^{2,6}]undeca-2(6),8,10-trien-10-yl}-2,7-dihydro-1,4-thiazepine-3,6-dicarboxylic acid ChemAxon Molecular Weight 363.411 ChemAxon Monoisotopic Weight 363.034747299 ChemAxon SMILES [H][C@]1(SCC(=NC=C1C(O)=O)C(O)=O)C1=CN2C(SC3=C2CCC3)=N1 ChemAxon Molecular Formula C15H13N3O4S2 ChemAxon InChI InChI=1S/C15H13N3O4S2/c19-13(20)7-4-16-9(14(21)22)6-23-12(7)8-5-18-10-2-1-3-11(10)24-15(18)17-8/h4-5,12H,1-3,6H2,(H,19,20)(H,21,22)/t12-/m1/s1 ChemAxon InChIKey InChIKey=CHNMLWCTGYMVFH-GFCCVEGCSA-N ChemAxon Polar Surface Area (PSA) 104.26 ChemAxon Refractivity 100.59 ChemAxon Polarizability 35.31 ChemAxon Rotatable Bond Count 3 ChemAxon H Bond Acceptor Count 6 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.66 ChemAxon pKa (strongest basic) 5.15 ChemAxon Physiological Charge -2 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 447998 PubChem Substance 46508013 ChemSpider 394935 PDB WY2 BE0001430 Beta-lactamase Enterobacter cloacae # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 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 hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides function beta-lactamase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function catalytic activity 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 BE0002015 Beta-lactamase SHV-1 Escherichia coli # Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284 # Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423 unknown Beta-lactamase SHV-1 Defense mechanisms A beta-lactam + H(2)O = a substituted beta- amino acid bla Cytoplasmic None 8.08 31224.0 Escherichia coli GenBank Gene Database AF148850 GenBank Protein Database 5002312 UniProtKB P0AD63 UniProt Accession BLA1_ECOLX EC 3.5.2.6 PIT-2 >Beta-lactamase SHV-1 precursor MRYIRLCIISLLATLPLAVHASPQPLEQIKLSESQLSGRVGMIEMDLASGRTLTAWRADE RFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCA AAITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWETELNEALPGDARDTTTPA SMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGAGERGARG IVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR >861 bp ATGCGTTATATTCGCCTGTGTATTATCTCCCTGTTAGCCACCCTGCCGCTGGCGGTACAC GCCAGCCCGCAGCCGCTTGAGCAAATTAAACTAAGCGAAAGCCAGCTGTCGGGCCGCGTA GGCATGATAGAAATGGATCTGGCCAGCGGCCGCACGCTGACCGCCTGGCGCGCCGATGAA CGCTTTCCCATGATGAGCACCTTTAAAGTAGTGCTCTGCGGCGCAGTGCTGGCGCGGGTG GATGCCGGTGACGAACAGCTGGAGCGAAAGATCCACTATCGCCAGCAGGATCTGGTGGAC TACTCGCCGGTCAGCGAAAAACACCTTGCCGACGGCATGACGGTCGGCGAACTCTGCGCC GCCGCCATTACCATGAGCGATAACAGCGCCGCCAATCTGCTACTGGCCACCGTCGGCGGC CCCGCAGGATTGACTGCCTTTTTGCGCCAGATCGGCGACAACGTCACCCGCCTTGACCGC TGGGAAACGGAACTGAATGAGGCGCTTCCCGGCGACGCCCGCGACACCACTACCCCGGCC AGCATGGCCGCGACCCTGCGCAAGCTGCTGACCAGCCAGCGTCTGAGCGCCCGTTCGCAA CGGCAGCTGCTGCAGTGGATGGTGGACGATCGGGTCGCCGGACCGTTGATCCGCTCCGTG CTGCCGGCGGGCTGGTTTATCGCCGATAAGACCGGAGCTGGCGAGCGGGGTGCGCGCGGG ATTGTCGCCCTGCTTGGCCCGAATAACAAAGCAGAGCGCATTGTGGTGATTTATCTGCGG GATACCCCGGCGAGCATGGCCGAGCGAAATCAGCAAATCGCCGGGATCGGCGCGGCGCTG ATCGAGCACTGGCAACGCTAA PF00144 Beta-lactamase function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides function catalytic activity function beta-lactamase activity function hydrolase activity function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process response to antibiotic process physiological process process metabolism process drug metabolism process cellular metabolism process antibiotic metabolism process antibiotic catabolism process beta-lactam antibiotic catabolism BE0004185 Beta-lactamase SHV-1 Klebsiella pneumoniae # 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 SHV-1 Defense mechanisms A beta-lactam + H(2)O = a substituted beta- amino acid bla Cytoplasmic None 8.08 31223.6 Klebsiella pneumoniae GeneCards bla GenBank Gene Database M59181 GenBank Protein Database 151861 UniProtKB P0AD64 UniProt Accession BLA1_KLEPN PIT-2 >Beta-lactamase SHV-1 MRYIRLCIISLLATLPLAVHASPQPLEQIKLSESQLSGRVGMIEMDLASGRTLTAWRADE RFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCA AAITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWETELNEALPGDARDTTTPA SMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGAGERGARG IVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR >864 bp ATGCGTTATATTCGCCTGTGTATTATCTCCCTGTTAGCCACCCTGCCGCTGGCGGTACAC GCCAGCCCGCAGCCGCTTGAGCAAATTAAACTAAGCGAAAGCCAGCTGTCGGGCCGCGTA GGCATGATAGAAATGGATCTGGCCAGCGGCCGCACGCTGACCGCCTGGCGCGCCGATGAA CGCTTTCCCATGATGAGCACCTTTAAAGTAGTGCTCTGCGGCGCAGTGCTGGCGCGGGTG GATGCCGGTGACGAACAGCTGGAGCGAAAGATCCACTATCGCCAGCAGGATCTGGTGGAC TACTCGCCGGTCAGCGAAAAACACCTTGCCGACGCAATGACGGTCGGCGAACTCTGCGCC GCCGCCATTACCATGAGCGATAACAGCGCCGCCAATCTGCTACTGGCCACCGTCGGCGGC CCCGCAGGATTGACTGCCTTTTTGCGCCAGATCGGCGACAACGTCACCCGCCTTGACCGC TGGGAAACGGAACTGAATGAGGCGCTTCCCGGCGACGCCCGCGACACCACTACCCCGGCC AGCATGGCCGCGACCCTGCGCAACGTTGGCCTGACCAGCCAGCGTCTGAGCGCCCGTTCG CAACGGCAGCTGCTGCAGTGGATGGTGGACGATCGGGTCGCCGGACCGTTGATCCGCTCC GTGCTGCCGGCGGGCTGGTTTATCGCCGATAAGACCGGAGCTGGCGAGCGGGGTGCGCGC GGGATTGTCGCCCTGCTTGGCCCGAATAACAAAGCAGAGCGCATTGTGGTGATTTATCTG CGGGATACCCCGGCGAGCATGGCCGAGCGAAATCAGCAAATCGCCGGGATCGGCAAGGCG CTGTACGAGCACTGGCAACGCTAA PF00144 Beta-lactamase function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds function hydrolase activity, acting on carbon-nitrogen (but not peptide) bonds, in cyclic amides function catalytic activity function beta-lactamase activity function hydrolase activity process beta-lactam antibiotic catabolism process response to stimulus process response to abiotic stimulus process response to chemical stimulus process response to drug process response to antibiotic process physiological process process metabolism process drug metabolism process cellular metabolism process antibiotic metabolism process antibiotic catabolism BE0004388 Class C 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 Class C beta-lactamase Defense mechanisms Cytoplasmic None 8.9 41611.7 Enterobacter cloacae GenBank Gene Database D44479 GenBank Protein Database 1060878 UniProtKB Q59401 UniProt Accession Q59401_ENTCL >Class C beta-lactamase MMKKSLCCALLLGISCSALATPVSEKQLAEVVANTVTPLMKAQSVPGMAVAVIYQGKPHY YTFGKADIAANKPVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDPVTRYWPQLTGKQ WQGIRMLDLATYTAGGLPLQVPDEVTDNASLLRFYQNWQPQWKPGTTRLYANASIGLFGA LAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAWGYRDGKAVRAVRVSPGMLD AQAYGVKTNVQDMANWVMANMAPENVADASLKQGIALAQSRYWRIGSMYQGLGWEMLNWP VEANTVVEGSDSKVALAPLPVAEVNPPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIV MLANTSYPNPARVEAAYHILEALQ >1155 bp ATGATGAAAAAATCCCTTTGCTGCGCCCTGCTGCTCGGCATCTCTTGCTCTGCTCTCGCC ACGCCAGTGTCAGAAAAACAGCTGGCGGAGGTGGTAGCGAATACGGTTACCCCGCTGATG AAAGCCCAGTCTGTTCCAGGCATGGCGGTGGCCGTTATTTATCAGGGAAAACCGCACTAT TACACGTTTGGCAAGGCCGATATCGCGGCGAATAAACCCGTTACGCCTCAGACCCTGTTC GAGCTGGGTTCTATAAGTAAAACCTTCACCGGCGTGTTAGGTGGGGATGCCATTGCTCGC GGTGAAATTTCGCTGGACGATCCGGTGACCAGATACTGGCCACAGCTGACGGGCAAGCAG TGGCAGGGTATTCGTATGCTGGATCTCGCCACCTACACCGCTGGCGGCCTGCCGCTACAG GTACCGGATGAGGTCACGGATAACGCCTCCCTGCTGCGCTTTTATCAAAACTGGCAGCCG CAGTGGAAGCCTGGCACAACGCGTCTTTACGCCAACGCCAGCATCGGTCTTTTTGGTGCG CTGGCGGTCAAACCTTCTGGCATGCCCTATGAGCAGGCCATGACGACGCGGGTCCTTAAG CCGCTCAAGCTGGACCATACCTGGATTAACGTGCCGAAAGCGGAAGAGGCGCATTACGCC TGGGGCTATCGTGACGGTAAAGCGGTGCGCGCGGTGCGCGTTTCGCCGGGTATGCTGGAT GCACAAGCCTATGGCGTGAAAACCAACGTGCAGGATATGGCGAACTGGGTCATGGCAAAC ATGGCACCGGAGAACGTTGCTGATGCCTCACTTAAACAGGGCATCGCGCTGGCGCAGTCG CGCTACTGGCGTATCGGGTCAATGTATCAGGGTCTGGGCTGGGAGATGCTCAACTGGCCC GTGGAGGCCAACACGGTGGTCGAGGGCAGCGACAGTAAGGTAGCGCTGGCGCCGTTGCCC GTGGCAGAAGTGAATCCACCGGCTCCCCCGGTCAAAGCGTCCTGGGTCCATAAAACGGGC TCTACTGGCGGGTTTGGCAGCTACGTGGCCTTTATTCCTGAAAAGCAGATCGGTATTGTG ATGCTCGCGAATACAAGCTATCCGAACCCGGCACGCGTTGAGGCGGCATACCATATCCTC GAGGCGCTACAGTAA 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 "
owl:sameAs
?:EXPT03247
rdfs:label
"(6,7-Dihydro-5h-Cyclopenta[D]Imidazo[2,1-B]Thiazol-2-Yl]-4,7-Dihydro[1,4]Thiazepine-3,6-Dicarboxylic Acid"

All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt

The resource does not appear as an object

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