Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03433"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"{3-[(3-Hydroxy-2-Methyl-5-Phosphonooxymethyl-Pyridin-4-Ylmethyl)-Amino]-2-Methyl-Propyl}-Phosphonic Acid"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the phosphoethanolamines. These are compounds containing a phosphate linked to the second carbon of an ethanolamine.
Phosphoethanolamines
Organic Compounds
Organophosphorus Compounds
Organic Phosphoric Acids and Derivatives
Organophosphate Esters
Pyridines and Derivatives
Organic Phosphoric Acids
Polyamines
Dialkylamines
organic phosphate
pyridine
secondary aliphatic amine
polyamine
secondary amine
amine
organonitrogen compound
logP
-0.58
ALOGPS
logS
-2.2
ALOGPS
Water Solubility
2.62e+00 g/l
ALOGPS
logP
-4.1
ChemAxon
IUPAC Name
{[(2R)-1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]propan-2-yl]oxy}phosphonic acid
ChemAxon
Traditional IUPAC Name
[(2R)-1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]propan-2-yl]oxyphosphonic acid
ChemAxon
Molecular Weight
386.232
ChemAxon
Monoisotopic Weight
386.064403272
ChemAxon
SMILES
C[C@H](CNCC1=C(O)C(C)=NC=C1COP(O)(O)=O)OP(O)(O)=O
ChemAxon
Molecular Formula
C11H20N2O9P2
ChemAxon
InChI
InChI=1S/C11H20N2O9P2/c1-7(22-24(18,19)20)3-12-5-10-9(6-21-23(15,16)17)4-13-8(2)11(10)14/h4,7,12,14H,3,5-6H2,1-2H3,(H2,15,16,17)(H2,18,19,20)/t7-/m1/s1
ChemAxon
InChIKey
InChIKey=JMZWWHLIKAYMPJ-SSDOTTSWSA-N
ChemAxon
Polar Surface Area (PSA)
178.67
ChemAxon
Refractivity
82.99
ChemAxon
Polarizability
33.56
ChemAxon
Rotatable Bond Count
9
ChemAxon
H Bond Acceptor Count
9
ChemAxon
H Bond Donor Count
6
ChemAxon
pKa (strongest acidic)
1.3
ChemAxon
pKa (strongest basic)
9.81
ChemAxon
Physiological Charge
-3
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
PubChem Compound
5496700
PubChem Substance
46508946
PDB
33P
BE0001652
Threonine-phosphate decarboxylase
Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
# 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
Threonine-phosphate decarboxylase
Amino acid transport and metabolism
Decarboxylates L-threonine-O-3-phosphate to yield (R)-1- amino-2-propanol O-2-phosphate, the precursor for the linkage between the nucleotide loop and the corrin ring in cobalamin
cobD
None
6.92
40766.0
Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
GenBank Gene Database
U90625
GenBank Protein Database
1895094
UniProtKB
P97084
UniProt Accession
COBD_SALTY
EC 4.1.1.81
L-threonine-O-3- phosphate decarboxylase
>Threonine-phosphate decarboxylase
MALFNSAHGGNIREAATVLGISPDQLLDFSANINPLGMPVSVKRALIDNLDCIERYPDAD
YFHLHQALARHHQVPASWILAGNGETESIFTVASGLKPRRAMIVTPGFAEYGRALAQSGC
EIRRWSLREADGWQLTDAILEALTPDLDCLFLCTPNNPTGLLPERPLLQAIADRCKSLNI
NLILDEAFIDFIPHETGFIPALKDNPHIWVLRSLTKFYAIPGLRLGYLVNSDDAAMARMR
RQQMPWSVNALAALAGEVALQDSAWQQATWHWLREEGARFYQALCQLPLLTVYPGRANYL
LLRCEREDIDLQRRLLTQRILIRSCANYPGLDSRYYRVAIRSAAQNERLLAALRNVLTGI
APAD
>1095 bp
ATGGCTTTATTCAACACCGCGCATGGCGGTAATATTCGGGAACCCGCAACGGTGTTGGGC
ATCTCCCCTGACCATTTACTGGATTTTACCGCAAACATTAATCCGCTGGGTATGCCTGTC
AGCTTGAAACCCCCCCTTATCGACAATCTGGACTGCATTGAGCGCTACCCGGACGCCGAT
TATTTTCATTTGCACCAGGCGCTGGCGCGTCATCATCAGGTGCCGGCATCGTGGATACTG
GCGGGAAATGGCGAGACGGAGTCAATCTTTACCGTGGCGAGCGGTCTTAAACCGCGTCGT
GCAATGATTGTCACGCCAGGTTTCGCGGAGTATGGCCGGGCGCTGGCGCAAAGTGGCTGT
GAAATTCGTCGCTGGTCTCTACGCGAAGCGGATGGCTGGCAGCTTACCGATGCCATTCTT
GAGGCGTTGACGCCCGATCTGGACTGCCTGTTTCTGTGTACGCCTAATAATCCTACCGGC
CTGCTGCCGGAGCGGCCGTTATTACAGGCCATTGCCGATCGCTGCAAATCGCTGAACATT
AACCTGATCCTGGATGAAGCGTTTATCGATTTTATTCCGCATGAGACGGGCTTTATTCCT
GCTCTTAAAGATAATCCGCATATCTGGGTGCTGCGTTCGCTGACCAAATTTTATGCCATT
CCCGGCCTGCGGTTGGGATATCTCGTCAATAGCGATGACGCGGCGATGGCGCGGATGCGT
CGCCAACAAATGCCGTGGTCGGTTAACGCGCTGGCGGCGCTTGCCGGTGAGGTAGCGTTA
CAGGATAGCGCCTGGCAACAGGCGACCTGGCATTGGTTACGGGAGGAGGGCGCCCGGTTT
TATCAGGCGCTTTGTCAGCTCCCCCTGCTGACGGTTTATCCCGGGCGGGCAAACTATCTG
TTGTTACGCTGTGAGCGAGAGGATATTGATCTGCAGCGACGGTTGCTGACGCAGCGGATT
TTAATCCGTAGCTGCGCTAACTACCCGGGGCTGGACAGCCGCTATTATCGTGTGGCGATA
CGCAGCGCTGCGCAAAACGAGCGTCTGCTGGCGGCGCTGCGCAATGTGCTTACCGGTATA
GCCCCTGCTGATTGA
PF00155
Aminotran_1_2
function
transferase activity
function
transferase activity, transferring nitrogenous groups
function
catalytic activity
process
metabolism
process
cellular metabolism
process
biosynthesis
process
heterocycle metabolism
process
porphyrin metabolism
process
porphyrin biosynthesis
process
cobalamin biosynthesis
process
physiological process
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object