Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08552"

Predicate	Value (sorted: none)
rdf:type	drugbank:drugs
drugbank:description	" experimental This compound belongs to the benzene and substituted derivatives. These are aromatic compounds containing at least one benzene ring. Benzene and Substituted Derivatives Organic Compounds Benzenoids Benzene and Substituted Derivatives Boronic Acids Thiophenes Secondary Carboxylic Acid Amides Polyamines Carboxylic Acids Enolates Organoboron Compounds thiophene boronic acid derivative secondary carboxylic acid amide carboxamide group enolate carboxylic acid derivative carboxylic acid polyamine organic metalloid moeity amine organonitrogen compound organoboron compound logP 1.78 ALOGPS logS -3.9 ALOGPS Water Solubility 3.73e-02 g/l ALOGPS logP 2.78 ChemAxon IUPAC Name [(R)-phenyl[2-(thiophen-2-yl)acetamido]methyl]boronic acid ChemAxon Traditional IUPAC Name (R)-phenyl[2-(thiophen-2-yl)acetamido]methylboronic acid ChemAxon Molecular Weight 275.131 ChemAxon Monoisotopic Weight 275.078744475 ChemAxon SMILES [H][C@@](NC(=O)CC1=CC=CS1)(B(O)O)C1=CC=CC=C1 ChemAxon Molecular Formula C13H14BNO3S ChemAxon InChI InChI=1S/C13H14BNO3S/c16-12(9-11-7-4-8-19-11)15-13(14(17)18)10-5-2-1-3-6-10/h1-8,13,17-18H,9H2,(H,15,16)/t13-/m0/s1 ChemAxon InChIKey InChIKey=LGJCDEZMANATFA-ZDUSSCGKSA-N ChemAxon Polar Surface Area (PSA) 69.56 ChemAxon Refractivity 69.27 ChemAxon Polarizability 28.59 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 3 ChemAxon H Bond Donor Count 3 ChemAxon pKa (strongest acidic) 12.72 ChemAxon pKa (strongest basic) -3 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 5289378 PubChem Substance 99445023 ChemSpider 4451364 PDB SM3 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 "
rdfs:label	"(1R)-1-(2-THIENYLACETYLAMINO)-1-PHENYLMETHYLBORONIC ACID"

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

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