Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB06924"

Predicate	Value (sorted: none)
rdf:type	drugbank:drugs
rdfs:label	"(2R)-2-benzyl-3-nitropropanoic acid"
drugbank:description	" experimental This compound belongs to the beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Beta Amino Acids and Derivatives Organic Compounds Organic Acids and Derivatives Carboxylic Acids and Derivatives Amino Acids, Peptides, and Analogues Phenylpropanoic Acids Phenylpropylamines Nitro Compounds Nitronic Acids Organic Oxoazanium Compounds Polyamines Enolates Carboxylic Acids benzene nitronic acid nitro compound organic oxoazanium polyamine enolate carboxylic acid organonitrogen compound amine logP 1.44 ALOGPS logS -2.7 ALOGPS Water Solubility 4.45e-01 g/l ALOGPS logP 1.86 ChemAxon IUPAC Name (2R)-2-benzyl-3-nitropropanoic acid ChemAxon Traditional IUPAC Name (2R)-2-benzyl-3-nitropropanoic acid ChemAxon Molecular Weight 209.1986 ChemAxon Monoisotopic Weight 209.068807845 ChemAxon SMILES [H][C@@](CC1=CC=CC=C1)(C[N+]([O-])=O)C(O)=O ChemAxon Molecular Formula C10H11NO4 ChemAxon InChI InChI=1S/C10H11NO4/c12-10(13)9(7-11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m1/s1 ChemAxon InChIKey InChIKey=GCXOTBPCUQHSAO-SECBINFHSA-N ChemAxon Polar Surface Area (PSA) 83.12 ChemAxon Refractivity 52.64 ChemAxon Polarizability 19.68 ChemAxon Rotatable Bond Count 5 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 1 ChemAxon pKa (strongest acidic) 3.94 ChemAxon Physiological Charge -1 ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 24768537 PubChem Substance 99443395 ChemSpider 23319419 PDB 23N BE0003753 Carboxypeptidase A1 Human # 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 Carboxypeptidase A1 Amino acid transport and metabolism Release of a C-terminal amino acid, but little or no action with -Asp, -Glu, -Arg, -Lys or -Pro CPA1 7q32 Secreted None 5.55 47139.9 Human HUGO Gene Nomenclature Committee (HGNC) GNC:2296 GeneCards CPA1 GenBank Gene Database X67318 GenBank Protein Database 35330 UniProtKB P15085 UniProt Accession CBPA1_HUMAN >Carboxypeptidase A1 MRGLLVLSVLLGAVFGKEDFVGHQVLRISVADEAQVQKVKELEDLEHLQLDFWRGPAHPG SPIDVRVPFPSIQAVKIFLESHGISYETMIEDVQSLLDEEQEQMFAFRSRARSTDTFNYA TYHTLEEIYDFLDLLVAENPHLVSKIQIGNTYEGRPIYVLKFSTGGSKRPAIWIDTGIHS REWVTQASGVWFAKKITQDYGQDAAFTAILDTLDIFLEIVTNPDGFAFTHSTNRMWRKTR SHTAGSLCIGVDPNRNWDAGFGLSGASSNPCSETYHGKFANSEVEVKSIVDFVKDHGNIK AFISIHSYSQLLMYPYGYKTEPVPDQDELDQLSKAAVTALASLYGTKFNYGSIIKAIYQA SGSTIDWTYSQGIKYSFTFELRDTGRYGFLLPASQIIPTAKETWLALLTIMEHTLNHPY >1260 bp ATGCGGGGGTTGCTGGTGTTGAGTGTCCTGTTGGGGGCTGTCTTTGGCAAGGAGGACTTT GTGGGGCATCAGGTGCTCCGAATCTCTGTAGCCGATGAGGCCCAGGTACAGAAGGTGAAG GAGCTGGAGGACCTGGAGCACCTGCAGCTGGACTTCTGGCGGGGGCCTGCCCACCCTGGC TCCCCCATCGACGTCCGAGTGCCCTTCCCCAGCATCCAGGCGGTCAAGATCTTTCTGGAG TCCCACGGCATCAGCTATGAGACCATGATCGAGGACGTGCAGTCGCTGCTGGACGAGGAG CAGGAGCAGATGTTCGCCTTCCGGTCCCGGGCGCGCTCCACCGACACTTTTAACTACGCC ACCTACCACACCCTGGAGGAGATCTATGACTTCCTGGACCTGCTGGTGGCGGAGAACCCG CACCTTGTCAGCAAGATCCAGATTGGCAACACCTATGAAGGGCGTCCCATTTATGTGCTG AAGTTCAGCACGGGGGGCAGTAAGCGTCCAGCCATCTGGATCGACACGGGCATCCATTCC CGGGAGTGGGTCACCCAGGCCAGTGGGGTCTGGTTTGCAAAGAAGATCACTCAAGACTAT GGGCAGGATGCAGCTTTCACCGCCATTCTCGACACCTTGGACATCTTCCTGGAGATCGTC ACCAACCCTGATGGCTTTGCCTTCACGCACAGCACGAATCGCATGTGGCGCAAGACTCGG TCCCACACAGCAGGCTCCCTCTGTATTGGCGTGGACCCCAACAGGAACTGGGACGCTGGC TTTGGGTTGTCCGGAGCCAGCAGTAACCCCTGCTCGGAGACTTACCACGGCAAGTTTGCC AATTCCGAAGTGGAGGTCAAGTCCATTGTAGACTTTGTGAAGGACCATGGGAACATCAAG GCCTTCATCTCCATCCACAGCTACTCCCAGCTCCTCATGTATCCCTATGGCTACAAAACA GAACCAGTCCCTGACCAGGATGAGCTGGATCAGCTTTCCAAGGCTGCTGTGACAGCCCTG GCCTCTCTCTACGGGACCAAGTTCAACTATGGCAGCATCATCAAGGCAATTTATCAAGCC AGTGGAAGCACTATTGACTGGACCTACAGCCAGGGCATCAAGTACTCCTTCACCTTCGAG CTCCGGGACACTGGGCGCTATGGCTTCCTGCTGCCAGCCTCCCAGATCATCCCCACAGCC AAGGAGACGTGGCTGGCGCTTCTGACCATCATGGAGCACACCCTGAATCACCCCTACTGA PF00246 Peptidase_M14 PF02244 Propep_M14 function peptidase activity function exopeptidase activity function carboxypeptidase activity function metallocarboxypeptidase activity function catalytic activity function carboxypeptidase A activity function hydrolase activity process protein metabolism process cellular protein metabolism process proteolysis process physiological process process metabolism process macromolecule metabolism "

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

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