Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB06946"
| Predicate | Value (sorted: none) |
|---|---|
| ns1:description |
"
experimental
This compound belongs to the phenylpyruvic acid derivatives. These are compounds containing a phenylpyruvic acid moiety, which consists of a phenyl group substituted at the second position by an pyruvic acid.
Phenylpyruvic Acid Derivatives
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Phenylpyruvic Acid Derivatives
Phenylpropanoic Acids
Sugar Acids and Derivatives
Beta Hydroxy Acids and Derivatives
Fluorobenzenes
Trioses
Aryl Fluorides
Alpha Hydroxy Acids and Derivatives
1,2-Diols
Secondary Alcohols
Carboxylic Acids
Enolates
Polyamines
Aldehydes
Organofluorides
beta-hydroxy acid
fluorobenzene
sugar acid
hydroxy acid
monosaccharide
triose monosaccharide
alpha-hydroxy acid
saccharide
aryl halide
aryl fluoride
secondary alcohol
1,2-diol
carboxylic acid
carboxylic acid derivative
enolate
polyamine
organofluoride
organohalogen
alcohol
aldehyde
logP
0.28
ALOGPS
logS
-1.4
ALOGPS
Water Solubility
7.39e+00 g/l
ALOGPS
logP
0.41
ChemAxon
IUPAC Name
(2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoic acid
ChemAxon
Traditional IUPAC Name
(2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoic acid
ChemAxon
Molecular Weight
200.1638
ChemAxon
Monoisotopic Weight
200.048486981
ChemAxon
SMILES
[H][C@@](O)(C(O)=O)[C@@]([H])(O)C1=CC=C(F)C=C1
ChemAxon
Molecular Formula
C9H9FO4
ChemAxon
InChI
InChI=1S/C9H9FO4/c10-6-3-1-5(2-4-6)7(11)8(12)9(13)14/h1-4,7-8,11-12H,(H,13,14)/t7-,8-/m0/s1
ChemAxon
InChIKey
InChIKey=DWYLYIVEFVSGCP-YUMQZZPRSA-N
ChemAxon
Polar Surface Area (PSA)
77.76
ChemAxon
Refractivity
44.88
ChemAxon
Polarizability
17.61
ChemAxon
Rotatable Bond Count
3
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
3.27
ChemAxon
pKa (strongest basic)
-3.6
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
23644579
PubChem Substance
99443417
PDB
295
BE0003755
MIO-dependent tyrosine 2,3-aminomutase
Streptomyces globisporus
# 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
MIO-dependent tyrosine 2,3-aminomutase
Amino acid transport and metabolism
L-histidine = urocanate + NH(3)
Cytoplasm (By similarity)
None
5.4
58138.4
Streptomyces globisporus
GenBank Gene Database
AY048670
GenBank Protein Database
24575077
UniProtKB
Q8GMG0
UniProt Accession
TAM_STRGL
>Histidine ammonia-lyase
MALTQVETEIVPVSVDGETLTVEAVRRVAEERATVDVPAESIAKAQKSREIFEGIAEQNI
PIYGVTTGYGEMIYMQVDKSKEVELQTNLVRSHSAGVGPLFAEDEARAIVAARLNTLAKG
HSAVRPIILERLAQYLNEGITPAIPEIGSLGASGDLAPLSHVASTLIGEGYVLRDGRPVE
TAQVLAERGIEPLELRFKEGLALINGTSGMTGLGSLVVGRALEQAQQAEIVTALLIEAVR
GSTSPFLAEGHDIARPHEGQIDTAANMRALMRGSGLTVEHADLRRELQKDKEAGKDVQRS
EIYLQKAYSLRAIPQVVGAVRDTLYHARHKLRIELNSANDNPLFFEGKEIFHGANFHGQP
IAFAMDFVTIALTQLGVLAERQINRVLNRHLSYGLPEFLVSGDPGLHSGFAGAQYPATAL
VAENRTIGPASTQSVPSNGDNQDVVSMGLISARNARRVLSNNNKILAVEYLAAAQAVDIS
GRFDGLSPAAKATYEAVRRLVPTLGVDRYMADDIELVADALSRGEFLRAIARETDIQLR
>1497 bp
GTGAGGGCTCTGCCGGGAAGTGGCGGATTGCGCATGGCAGGAGATGCCCCGACAGCGGCC
GGGAATCGACGATGTCCCCCGACCCCTATCCAGCGTCCGCTGATCCTCAGGAGGCAGACC
TTGCAGGCTCCAGAAGCGAAGAACGGCCGGTCCCCGGAGCAGCCGCAGGAAGAGCGGATC
GTCCTGGACGTATGGCTGGCGAACTACCCGTTCCCCACCTATGACGGGCGTGACTTCCTC
GCTCCGCTGCGCGAGCGGGCGGCGGAGTTCGAGCGCGCCCACCCCCGATACCGGGTCGAC
ATCAACGGCCACGACTTCTGGACCATCCCCGAGAAGGTGGCGCGCGCCACCGCGGAGGGC
AGGCCTCCGCACATAGCGGGCTACTACGCCACCGACAGCCAGTTGGCGCGGGACGCGCGC
AGGCCCGACGGGAAGCCGGTCTTCACCTCGGTGGAGGCCGCGTTGGCCGGCCGGACGGAG
ATACTGGGACACCCGGTGGTGGTGGAGGACCTCGACCCCGTGGTGCGCGACTCCTACTCG
TTCGGGGGCGAGTTGGTGTCGCTGCCGCTCACGGTCACCACCATGCTCTGCTACGCCAAC
TCCTCCCTCCTCGCGCGCGCCGGTGTTCCGGAGTTGCCCCGTACCTGGGATGAGGTCGAA
GCAGCCTGCCAGGCGGTGGCCAGCGTCGACGGGGGGCCCGGTCACGGAATCACCTGGGCC
AACGACGGCTGGGTTTTCCAGCAGGCCGTCGCCCTTCAGAACGGGGTGCTGACCGATCAG
GACAACGGCCGCTCCGGCTCCGCCACGACGGTGGACGTCACATCGGACGAGATGCTGGAC
TGGGTCCGCTGGTGGACGCACCTCCATGAGCGCGGCCATTACCTCTACACGGGCGGGCCC
TCGGACTGGGGCGGGGCGTTCGAGGCTTTCGTCCAGCAGAAGGTCGCATTCACCTTCGAC
TCGTCCAAGGCCGCCCGGGAACTCATCCAGGCCGGTGCACAGGCCGGTTTCGAGGTCGCG
GTGTTCCCGTTGCCCAGGAACGCGAAGGCCCCGGTAGCGGGCCAGCCCGTCTCGGGAGAC
TCCCTGTGGCTGGCCGCGGGACTCGACGAGACCACGCAGGACGGGCTGCTCGCTCTCACC
CAGTACCTGATCAGCCCGGCCAACGCCGCGGACTGGCACCGCACCAACGGTTTCGTACCG
GTGACCGGCGCGGCCGGGGAACTGCTGGAAGCGACAGGCTGGTTCGACCGCCGGCCGCAG
CAACGGGTGGCCGGGGAGCAGTTGAAGGCGTCCGACCGGTCACCGGCGGCGCTCGGCGCG
CTGCTCGGCGACTTCGCGGCCGTCAACGAGGTCATCACCGCAGCGATGGACGATGTCCTG
CGCAGTGGAGCGGACCCCGCGAAGGCCTTCGCCGAAGCCGGCGTGGCCGCCCAGCAACTG
CTCGATGCCTACAACGCCCGGAACCGCTCCGGATCCGGGACCCCCTCCGCCGTCTGA
PF00221
PAL
component
cell
component
intracellular
component
cytoplasm
function
ammonia-lyase activity
function
histidine ammonia-lyase activity
function
ligase activity
function
catalytic activity
function
ligase activity, forming carbon-nitrogen bonds
function
acid-ammonia (or amide) ligase activity
function
ammonia ligase activity
function
lyase activity
function
carbon-nitrogen lyase activity
process
amino acid metabolism
process
amino acid and derivative metabolism
process
biosynthesis
process
histidine family amino acid metabolism
process
histidine metabolism
process
histidine catabolism
process
physiological process
process
metabolism
process
cellular metabolism
"
|
| rdfs:label |
"(2S,3S)-3-(4-fluorophenyl)-2,3-dihydroxypropanoic acid"
|
| rdf:type |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object