Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03327"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"{1-[(3-Hydroxy-Methyl-5-Phosphonooxy-Methyl-Pyridin-4-Ylmethyl)-Amino]-Ethyl}-Phosphonic Acid"
|
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.
Pyridines and Derivatives
Organic Compounds
Heterocyclic Compounds
Pyridines and Derivatives
Organic Phosphoric Acids
Organophosphate Esters
Organic Phosphonic Acids
Polyamines
Dialkylamines
phosphonic acid
phosphonic acid derivative
secondary amine
secondary aliphatic amine
polyamine
amine
organonitrogen compound
logP
-0.7
ALOGPS
logS
-1.9
ALOGPS
Water Solubility
3.98e+00 g/l
ALOGPS
logP
-4.9
ChemAxon
IUPAC Name
[(1S)-1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]ethyl]phosphonic acid
ChemAxon
Traditional IUPAC Name
(1S)-1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]ethylphosphonic acid
ChemAxon
Molecular Weight
356.206
ChemAxon
Monoisotopic Weight
356.053838586
ChemAxon
SMILES
C[C@@H](NCC1=C(O)C(C)=NC=C1COP(O)(O)=O)P(O)(O)=O
ChemAxon
Molecular Formula
C10H18N2O8P2
ChemAxon
InChI
InChI=1S/C10H18N2O8P2/c1-6-10(13)9(4-12-7(2)21(14,15)16)8(3-11-6)5-20-22(17,18)19/h3,7,12-13H,4-5H2,1-2H3,(H2,14,15,16)(H2,17,18,19)/t7-/m0/s1
ChemAxon
InChIKey
InChIKey=WHDCJKAOZPBUAY-ZETCQYMHSA-N
ChemAxon
Polar Surface Area (PSA)
169.44
ChemAxon
Refractivity
76.74
ChemAxon
Polarizability
30.62
ChemAxon
Rotatable Bond Count
7
ChemAxon
H Bond Acceptor Count
9
ChemAxon
H Bond Donor Count
6
ChemAxon
pKa (strongest acidic)
-0.6
ChemAxon
pKa (strongest basic)
8.79
ChemAxon
Physiological Charge
-3
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
PubChem Compound
445719
PubChem Substance
46506756
PDB
IN5
BE0001344
Alanine racemase
Geobacillus stearothermophilus
# 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
Alanine racemase
Cell wall/membrane/envelope biogenesis
Provides the D-alanine required for cell wall biosynthesis
alr
None
7.11
43594.0
Geobacillus stearothermophilus
GenBank Gene Database
M19142
GenBank Protein Database
142467
UniProtKB
P10724
UniProt Accession
ALR_GEOSE
EC 5.1.1.1
>Alanine racemase
MNDFHRDTWAEVDLDAIYDNVENLRRLLPDDTHIMAVVKANAYGHGDVQVARTALEAGAS
RLAVAFLDEALALREKGIEAPILVLGASRPADAALAAQQRIALTVFRSDWLEEASALYSG
PFPIHFHLKMDTGMGRLGVKDEEETKRIVALIERHPHFVLEGLYTHFATADEVNTDYFSY
QYTRFLHMLEWLPSRPPLVHCANSAASLRFPDRTFNMVRFGIAMYGLAPSPGIKPLLPYP
LKEAFSLHSRLVHVKKLQPGEKVSYGATYTAQTEEWIGTIPIGYADGWLRRLQHFHVLVD
GQKAPIVGRICMDQCMIRLPGPLPVGTKVTLIGRQGDEVISIDDVARHLETINYEVPCTI
SYRVPRIFFRHKRIMEVRNAIGRGESSA
>1161 bp
ATGAACGACTTTCATCGCGATACGTGGGCGGAAGTGGATTTGGACGCCATTTACGACAAT
GTGGAGAATTTGCGCCGTTTGCTGCCGGACGACACGCACATTATGGCGGTCGTGAAAGCG
AACGCCTATGGACATGGGGATGTGCAGGTGGCAAGGACAGCGCTCGAACGGGGGCCTCCG
CCTGCGGTTGCCTTTTTGGATGAGGCGCTCGCTTTAAGGGAAAAAGGAATCGAAGCGCCG
ATTCTAGTTCTCGGGGCTTCCCGTCCAGCTGATGCGGCGCTGGCCGCCCAGCAGCGCATT
GCCCTGACCGTGTTCCGCTCCGACTGGTTGGAAGAAGCGTCCGCCCTTTACAGCGGCCCT
TTTCCTATTCATTTCCATTTGAAAATGGACACCGGCATGGGACGGCTTGGAGTGAAAGAC
GAGGAAGAGACGAAACGAATCGTAGCGCTGATTGAGCGCCATCCGCATTTTGTGCTTGAA
GGGTTGTACACGCATTTTGCGACTGCGGATGAGGTGAACACCGATTATTTTTCCTATCAG
TATACCCGTTTTTTGCACATGCTCGAATGGCTGCCGTCGCGCCCGCCGCTCGTCCATTGC
GCCAACAGCGCAGCGTCGCTCCGTTTCCCTGACCGGACGTTCAATATGGTCCGCTTCGGC
ATTGCCATGTATGGGCTTGCCCCGTCGCCCGGCATCAAGCCGCTGCTGCCGTATCCATTA
AAAGAAGCATTTTCGCTCCATAGCCGCCTCGTACACGTCAAAAAACTGCAACCAGGCGAA
AAGGTGAGCTATGGTGCGACGTACACTGCGCAGACGGAGGAGTGGATCGGGACGATTCCG
ATCGGCTATGCGGACGGCGTCCGCCGCCTGCAGCACTTTCATGTCCTTGTTGACGGACAA
AAGGCGCCGATTGTCGGCCGCATTTGCATGGACCAGTGCATGATCCGCCTGCCTGGTCCG
CTGCCGGTCGGCACGAAGGTGACACTGATTGGTCGCCAAGGGGACGAGGTAATTTCCATT
GATGATGTCGCTCGCCATTTGGAAACGATCAACTACGAAGTGCCTTGCACGATCAGTTAT
CGAGTGCCCCGTATTTTTTTCCGCCATAAGCGTATAATGGAAGTGAGAAACGCCATTGGC
CGCGGGGAAAGCAGTGCATAA
PF00842
Ala_racemase_C
PF01168
Ala_racemase_N
function
vitamin binding
function
pyridoxal phosphate binding
function
isomerase activity
function
racemase and epimerase activity
function
binding
function
racemase and epimerase activity, acting on amino acids and derivatives
function
alanine racemase activity
function
catalytic activity
process
amino acid and derivative metabolism
process
physiological process
process
pyruvate family amino acid metabolism
process
metabolism
process
alanine metabolism
process
cellular metabolism
process
amino acid metabolism
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object