Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08401"

Predicate	Value (sorted: default)
rdfs:label	"(2E)-2-({(2S)-2-CARBOXY-2-[(PHENOXYACETYL)AMINO]ETHOXY}IMINO)PENTANEDIOIC ACID"
rdf:type	drugbank:drugs
drugbank:description	" experimental This compound belongs to the n-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at his terminal nitrogen atom. N-acyl-alpha Amino Acids Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Tricarboxylic Acids and Derivatives Phenol Ethers Alkyl Aryl Ethers Oxime Ethers Secondary Carboxylic Acid Amides Polyols Polyamines Carboxylic Acids Enolates Imines tricarboxylic acid derivative phenol ether alkyl aryl ether benzene secondary carboxylic acid amide polyol carboxamide group oxime ether enolate polyamine carboxylic acid ether imine amine organonitrogen compound logP 0.1 ALOGPS logS -3.6 ALOGPS Water Solubility 9.79e-02 g/l ALOGPS logP 0.51 ChemAxon IUPAC Name (2E)-2-{[(2S)-2-carboxy-2-(2-phenoxyacetamido)ethoxy]imino}pentanedioic acid ChemAxon Traditional IUPAC Name (2E)-2-{[(2S)-2-carboxy-2-(2-phenoxyacetamido)ethoxy]imino}pentanedioic acid ChemAxon Molecular Weight 382.3221 ChemAxon Monoisotopic Weight 382.101230184 ChemAxon SMILES [H][C@@](CO\N=C(/CCC(O)=O)C(O)=O)(NC(=O)COC1=CC=CC=C1)C(O)=O ChemAxon Molecular Formula C16H18N2O9 ChemAxon InChI InChI=1S/C16H18N2O9/c19-13(9-26-10-4-2-1-3-5-10)17-12(16(24)25)8-27-18-11(15(22)23)6-7-14(20)21/h1-5,12H,6-9H2,(H,17,19)(H,20,21)(H,22,23)(H,24,25)/b18-11+/t12-/m0/s1 ChemAxon InChIKey InChIKey=LDNKNKRRFZRLIG-HWQJWEFDSA-N ChemAxon Polar Surface Area (PSA) 171.82 ChemAxon Refractivity 86.37 ChemAxon Polarizability 35.55 ChemAxon Rotatable Bond Count 12 ChemAxon H Bond Acceptor Count 10 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 2.83 ChemAxon pKa (strongest basic) -2.1 ChemAxon Physiological Charge -3 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 16741209 PubChem Substance 99444872 ChemSpider 20572517 PDB PL7 BE0004313 Penicillin-binding protein 1B Streptococcus 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 Penicillin-binding protein 1B Cell wall/membrane/envelope biogenesis pbp1b None 8.82 89479.9 Streptococcus pneumoniae GeneCards pbp1b GenBank Gene Database AF101781 GenBank Protein Database 6165962 UniProtKB O70038 UniProt Accession O70038_STREE >Penicillin-binding protein 1b MQNQLNELKRKMLEFFQQKQKNKKSARPGKKGSSTKKSKTLDKSAIFPAILLSIKALFNL LFVLGFLGGMLGAGIALGYGVALFDKVRVPQTEELVNQVKDISSISEITYSDGTVIASIE SDLLRTSISSEQISENLKKAIIATEDEHFKEHKGVVPKAVIRATLGKFVGLGSSSGGSTL TQQLIKQQVVGDAPTLARKAAEIVDALALERAMNKDEILTTYLNVAPFGRNNKGQNIAGA RQAAEGIFGVDASQLTVPQAAFLAGLPQSPITYSPYENTGELKSDEDLEIGLRRAKAVLY SMYRTGALSKDEYSQYKDYDLKQDFLPSGTVTGISRDYLYFTTLAEAQERMYDYLAQRDN VSAKELKNEATQKFYRDLAAKEIENGGYKITTTIDQKIHSAMQSAVADYGYLLDDGTGRV EVGNVLMDNQTGAILGFVGGRNYQENQNNHAFDTKRSPASTTKPLLAYGIAIDQGLMGSE TILSNYPTNFANGNPIMYANSKGTGMMTLGEALNYSWNIPAYWTYRMLRENGVDVKGYME KMGYEIPEYGIESLPMGGGIEVTVAQHTNGYQTLANNGVYHQKHVISKIEAADGRVVYEY QDKPVQVYSKATATIMQGLLREVLSSRVTTTFKSNLTSLNPTLANADWIGKTGTTNQDEN MWLMLSTPRLTLGGWIGHDDNHSLSRRAGYSNNSNYMAHLVNAIQQASPSIWGNERFALD PSVVKSEVLKSTGQKPGKVSVEGKEVEVTGSTVTSYWANKSGAPATSYRFAIGGSDADYQ NAWSSIVGSLPTPSSSSSSSSSSSDSSNSSTTRPSSSRARR PF00905 Transpeptidase PF00912 Transgly component cell wall (sensu Bacteria) component external encapsulating structure component cell wall component cell function catalytic activity function binding function drug binding function penicillin binding process cell organization and biogenesis process peptidoglycan metabolism process external encapsulating structure organization and biogenesis process peptidoglycan biosynthesis process cell wall organization and biogenesis process cell wall organization and biogenesis (sensu Bacteria) process cell wall biosynthesis (sensu Bacteria) process metabolism process macromolecule metabolism process carbohydrate metabolism process physiological process process cellular physiological process process cellular carbohydrate metabolism "

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

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