Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08408"

Predicate	Value (sorted: default)
rdfs:label	"(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl 2,2-dimethylpropanoate"
rdf:type	drugbank:drugs
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 Secondary Carboxylic Acid Amides Secondary Alcohols Carboxylic Acid Esters Enolates Ethers Carboxylic Acids Polyamines Alkylthiols Aldehydes secondary alcohol secondary carboxylic acid amide carboxylic acid ester carboxamide group enolate alkylthiol carboxylic acid polyamine ether organonitrogen compound amine alcohol aldehyde logP 1.53 ALOGPS logS -3.7 ALOGPS Water Solubility 7.54e-02 g/l ALOGPS logP 0.71 ChemAxon IUPAC Name (3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propyl 2,2-dimethylpropanoate ChemAxon Traditional IUPAC Name (3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propyl 2,2-dimethylpropanoate ChemAxon Molecular Weight 362.485 ChemAxon Monoisotopic Weight 362.18754277 ChemAxon SMILES [H][C@](O)(C(=O)NCCC(=O)NCCS)C(C)(C)COC(=O)C(C)(C)C ChemAxon Molecular Formula C16H30N2O5S ChemAxon InChI InChI=1S/C16H30N2O5S/c1-15(2,3)14(22)23-10-16(4,5)12(20)13(21)18-7-6-11(19)17-8-9-24/h12,20,24H,6-10H2,1-5H3,(H,17,19)(H,18,21)/t12-/m0/s1 ChemAxon InChIKey InChIKey=KVQSHCZSRKQWCB-LBPRGKRZSA-N ChemAxon Polar Surface Area (PSA) 104.73 ChemAxon Refractivity 93.56 ChemAxon Polarizability 39.78 ChemAxon Rotatable Bond Count 11 ChemAxon H Bond Acceptor Count 4 ChemAxon H Bond Donor Count 4 ChemAxon pKa (strongest acidic) 10.07 ChemAxon pKa (strongest basic) -1.5 ChemAxon Physiological Charge 0 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five true ChemAxon Ghose Filter true ChemAxon PubChem Compound 25011727 PubChem Substance 99444879 PDB PN5 BE0001422 Acetyl-CoA acetyltransferase Zoogloea ramigera # 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 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 "

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

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