Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07850"

Predicate	Value (sorted: default)
rdfs:label	"(1R,2S)-2-(5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)cyclohexanecarboxylic acid"
rdf:type	drugbank:drugs
drugbank:description	" experimental This compound belongs to the triazoles. These are compounds containing a five-member aromatic ring of two carbon atoms and three nitrogen atoms. Triazoles Organic Compounds Heterocyclic Compounds Azoles Triazoles Polyamines Enolates Carboxylic Acids carboxylic acid derivative enolate carboxylic acid polyamine organonitrogen compound logP 1.31 ALOGPS logS -2.8 ALOGPS Water Solubility 3.32e-01 g/l ALOGPS logP 1.67 ChemAxon IUPAC Name (1R,2S)-2-(5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid ChemAxon Traditional IUPAC Name (1R,2S)-2-(5-sulfanylidene-1,4-dihydro-1,2,4-triazol-3-yl)cyclohexane-1-carboxylic acid ChemAxon Molecular Weight 227.283 ChemAxon Monoisotopic Weight 227.072847365 ChemAxon SMILES [H][C@]1(CCCC[C@]1([H])C1=NNC(=S)N1)C(O)=O ChemAxon Molecular Formula C9H13N3O2S ChemAxon InChI InChI=1S/C9H13N3O2S/c13-8(14)6-4-2-1-3-5(6)7-10-9(15)12-11-7/h5-6H,1-4H2,(H,13,14)(H2,10,11,12,15)/t5-,6+/m0/s1 ChemAxon InChIKey InChIKey=DYLXWYPNDHPRPQ-NTSWFWBYSA-N ChemAxon Polar Surface Area (PSA) 73.72 ChemAxon Refractivity 58.6 ChemAxon Polarizability 23.14 ChemAxon Rotatable Bond Count 2 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 4.51 ChemAxon pKa (strongest basic) -2.4 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 976666 PubChem Substance 99444321 ChemSpider 846438 PDB GTC BE0001358 Beta-lactamase Escherichia coli (strain K12) # 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 9.07 41556.0 Escherichia coli (strain K12) GenBank Gene Database J01611 GenBank Protein Database 145267 UniProtKB P00811 UniProt Accession AMPC_ECOLI Beta-lactamase precursor Cephalosporinase EC 3.5.2.6 >Beta-lactamase precursor MFKTTLCALLITASCSTFAAPQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWG YADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGI TLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVK PSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVK STIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSII NGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNY PNPARVDAAWQILNALQ >1134 bp ATGTTCAAAACGACGCTCTGCGCCTTATTAATTACCGCCTCTTGCTCCACATTTGCTGCC CCTCAACAAATCAACGATATTGTGCATCGCACAATTACCCCGCTTATAGAGCAACAAAAG ATCCCGGGTATGGCGGTGGCGGTAATTTATCAGGGTAAACCTTATTACTTTACCTGGGGC TATGCGGACATCGCCAAAAAGCAGCCCGTCACACAGCAAACGTTGTTTGAGTTAGGTTCG GTCAGCAAAACATTTACTGGCGTGCTTGGTGGCGACGCTATTGCTCGAGGGGAAATCAAG TTAAGCGATCCCACAACAAAATACTGGCCTGAACTTACCGCTAAACAGTGGAATGGGATC ACACTATTACATCTCGCAACCTACACTGCTGGCGGCCTGCCATTGCAGGTGCCGGATGAG GTGAAATCCTCAAGCGACTTGCTGCGCTTCTATCAAAACTGGCAGCCTGCATGGGCTCCA GGAACACAACGTCTGTATGCCAACTCCAGTATCGGTTTGTTCGGCGCACTGGCTGTGAAG CCGTCTGGTTTGAGTTTTGAGCAGGCGATGCAAACTCGTGTCTTCCAGCCACTCAAACTC AACCATACGTGGATTAATGTACCGCCCGCAGAAGAAAAGAATTACGCCTGGGGATATCGC GAAGGTAAGGCAGTGCATGTTTCGCCTGGGGCGTTAGATGCTGAAGCTTATGGTGTGAAG TCGACCATTGAAGATATGGCCCGCTGGGTGCAAAGCAATTTAAAACCCCTTGATATCAAT GAGAAAACGCTTCAACAAGGGATACAACTGGCACAATCTCGCTACTGGCAAACCGGCGAT ATGTATCAGGGCCTGGGCTGGGAAATGCTGGACTGGCCGGTAAATCCTGACAGCATCATT AACGGCAGTGACAATAAAATTGCACTGGCAGCACGCCCCGTAAAAGCGATTACGCCCCCA ACTCCTGCAGTACGCGCATCATGGGTACATAAAACAGGGGCGACCGGCGGATTTGGTAGC TATGTCGCGTTTATTCCAGAAAAAGAGCTGGGTATCGTGATGCTGGCAAACAAAAACTAT CCCAATCCAGCGAGAGTCGACGCCGCCTGGCAGATTCTTAACGCTCTACAGTAA PF00144 Beta-lactamase component cell component periplasmic space component periplasmic space (sensu Gram-negative Bacteria) function catalytic activity 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 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 "

All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt

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