Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02160"

Predicate	Value (sorted: default)
rdfs:label	"S-Butyryl-Cystein"
rdf:type	drugbank:drugs
drugbank: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 Thioesters Thiocarboxylic Acid Esters Polyamines Carboxylic Acids Enolates Monoalkylamines carboxylic-thioester thiocarboxylic acid ester polyamine thiocarboxylic acid derivative enolate carboxylic acid amine primary amine primary aliphatic amine organonitrogen compound logP -1.5 ALOGPS logS -1.2 ALOGPS Water Solubility 1.21e+01 g/l ALOGPS logP -1.8 ChemAxon IUPAC Name (2S)-2-amino-3-(butanoylsulfanyl)propanoic acid ChemAxon Traditional IUPAC Name S-butyryl-cystein ChemAxon Molecular Weight 191.248 ChemAxon Monoisotopic Weight 191.061613977 ChemAxon SMILES CCCC(=O)SC[C@@H](N)C(O)=O ChemAxon Molecular Formula C7H13NO3S ChemAxon InChI InChI=1S/C7H13NO3S/c1-2-3-6(9)12-4-5(8)7(10)11/h5H,2-4,8H2,1H3,(H,10,11)/t5-/m1/s1 ChemAxon InChIKey InChIKey=QARMATOLSBVIJD-RXMQYKEDSA-N ChemAxon Polar Surface Area (PSA) 80.39 ChemAxon Refractivity 46.92 ChemAxon Polarizability 19.42 ChemAxon Rotatable Bond Count 6 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 2 ChemAxon pKa (strongest acidic) 2.13 ChemAxon pKa (strongest basic) 8.28 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon PubChem Compound 46936315 PubChem Substance 46506003 ChemSpider 3818886 PDB CY4 BE0001422 Acetyl-CoA acetyltransferase Zoogloea ramigera # 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 Acetyl-CoA acetyltransferase Lipid transport and metabolism 2 acetyl-CoA = CoA + acetoacetyl-CoA phbA Cytoplasm None 6.26 40474.0 Zoogloea ramigera GenBank Gene Database J02631 GenBank Protein Database 155618 UniProtKB P07097 UniProt Accession THIL_ZOORA Acetoacetyl-CoA thiolase EC 2.3.1.9 >Acetyl-CoA acetyltransferase MSTPSIVIASARTAVGSFNGAFANTPAHELGATVISAVLERAGVAAGEVNEVILGQVLPA GEGQNPARQAAMKAGVPQEATAWGMNQLCGSGLRAVALGMQQIATGDASIIVAGGMESMS MAPHCAHLAGGVKMGDFKMIDTMIKDGLTDAFYGYHMGTTAENVAKQWQLSRDEQDAFAV ASQNKAEAAQKDGRFKDEIVPFIVKGRKGDITVDADEYIRHGATLDSMAKLRPAFDKEGT VTAGNASGLNDGAAAALLMSEAEASRRGIQPLGRIVSWATVGVDPKVMGTGPIPASRKAL ERAGWKIGDLDLVEANEAFAAQACAVNKDLGWDPSIVNVNGGAIAIGHPIGASGARILNT LLFEMKRRGARKGLATLCIGGGMGVAMCIESL >1176 bp ATGAGCACCCCGTCCATCGTCATCGCCAGCGCCCGCACCGCGGTCGGTTCCTTCAACGGC GCTTTCGCCAACACGCCCGCCCATGAACTCGGGGCGACCGTGATTTCGGCGGTTCTCGAG CGCGCGGGCGTTGCGGCGGGCGAGGTGAACGAGGTGATTCTCGGCCAGGTGCTGCCGGCC GGCGAAGGCCAGAACCCGGCCCGCCAGGCCGCCATGAAGGCCGGCGTGCCGCAGGAGGCG ACCGCCTGGGGCATGAACCAGCTTTGCGGCTCGGGCCTGCGCGCCGTCGCGCTCGGCATG CAGCAGATCGCCACGGGCGATGCGAGCATCATCGTCGCCGGCGGCATGGAATCCATGTCC ATGGCCCCGCATTGCGCGCATCTGGCCGGCGTGAAGATGGGCGATTTCAAGATGATCGAC ACGATGATCAAGGACGGCCTGACCGACGCCTTCTACGGCTACCACATGGGCACGACCGCC GAGAATGTCGCCAAGCAGTGGCAGCTTTCCCGCGACGAGCAGGACGCCTTCGCCGTCGCC TCGCAGAACAAGGCCGAGGCCGCCCAGAAGGACGGCCGCTTCAAGGACGAGATCGTTCCC TTCATCGTCAAGGGCCGCAAGGGCGACATCACGGTCGATGCCGACGAATATATCCGCCAC GGCGCGACGCTCGATTCCATGGCGAAGCTCCGCCCGGCCTTCGACAAGGAAGGCACGGTG ACGGCCGGCAACGCCTCCGGCCTCAATGACGGCGCGGCCGCGGCCCTCCTGATGAGCGAA GCGGAAGCCTCGCGCCGCGGCATCCAGCCGCTCGGCCGCATCGTTTCCTGGGCGACGGTC GGCGTCGATCCCAAGGTCATGGGCACCGGCCCGATCCCGGCCTCCCGCAAGGCGCTCGAG CGCGCCGGCTGGAAGATCGGCGATCTCGACCTCGTGGAAGCCAACGAAGCCTTCGCGGCG CAGGCCTGCGCGGTCAACAAGGACCTCGGCTGGGATCCGTCCATCGTCAACGTCAACGGC GGTGCCATCGCCATCGGCCACCCGATCGGCGCGTCCGGCGCCCGCATCCTCAACACGCTC CTCTTCGAGATGAAGCGTCGCGGCGCCCGCAAGGGTCTCGCCACGCTCTGCATCGGCGGC GGCATGGGCGTGGCGATGTGCATCGAGAGCCTTTAG PF02803 Thiolase_C PF00108 Thiolase_N "
owl:sameAs	drug:EXPT01074

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

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