Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08408"
| Predicate | Value (sorted: none) |
|---|---|
| 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 | |
| ns1: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/guidelines/drugbank_small.nt
The resource does not appear as an object