Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB01859"
| Predicate | Value (sorted: none) |
|---|---|
| rdfs:label |
"4-Diphosphocytidyl-2-C-Methyl-D-Erythritol 2-Phosphate"
|
| drugbank:description |
"
experimental
This compound belongs to the pyrimidine ribonucleoside diphosphates. These are pyrimidine ribobucleotides with diphosphate group linked to the ribose moiety.
Pyrimidine Ribonucleoside Diphosphates
Organic Compounds
Organooxygen Compounds
Carbohydrates and Carbohydrate Conjugates
Glycosyl Compounds
Pentose Phosphates
Organic Pyrophosphates
Monosaccharide Phosphates
Aminopyrimidines and Derivatives
Pyrimidones
Hydropyrimidines
Primary Aromatic Amines
Organic Phosphoric Acids
Organophosphate Esters
Tetrahydrofurans
Oxolanes
1,2-Diols
Secondary Alcohols
Ethers
Primary Alcohols
Polyamines
pentose phosphate
pentose-5-phosphate
monosaccharide phosphate
organic pyrophosphate
pentose monosaccharide
aminopyrimidine
pyrimidone
hydropyrimidine
organic phosphate
primary aromatic amine
monosaccharide
pyrimidine
phosphoric acid ester
tetrahydrofuran
oxolane
1,2-diol
secondary alcohol
primary alcohol
polyamine
ether
amine
organonitrogen compound
alcohol
primary amine
logP
-0.88
ALOGPS
logS
-1.6
ALOGPS
Water Solubility
1.51e+01 g/l
ALOGPS
logP
-5.2
ChemAxon
IUPAC Name
{[(2R,3S)-4-({[({[(2S,3R,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,3-dihydroxy-2-methylbutan-2-yl]oxy}phosphonic acid
ChemAxon
Traditional IUPAC Name
[(2R,3S)-4-[({[(2S,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-1,3-dihydroxy-2-methylbutan-2-yl]oxyphosphonic acid
ChemAxon
Molecular Weight
601.2874
ChemAxon
Monoisotopic Weight
601.047505957
ChemAxon
SMILES
C[C@](CO)(OP(O)(O)=O)[C@@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=CC(N)=NC1=O
ChemAxon
Molecular Formula
C14H26N3O17P3
ChemAxon
InChI
InChI=1S/C14H26N3O17P3/c1-14(6-18,33-35(23,24)25)8(19)5-31-37(28,29)34-36(26,27)30-4-7-10(20)11(21)12(32-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21H,4-6H2,1H3,(H,26,27)(H,28,29)(H2,15,16,22)(H2,23,24,25)/t7-,8-,10-,11+,12+,14+/m0/s1
ChemAxon
InChIKey
InChIKey=HTJXTKBIUVFUAR-GSNOWDBKSA-N
ChemAxon
Polar Surface Area (PSA)
317.89
ChemAxon
Refractivity
114.5
ChemAxon
Polarizability
48.85
ChemAxon
Rotatable Bond Count
13
ChemAxon
H Bond Acceptor Count
15
ChemAxon
H Bond Donor Count
9
ChemAxon
pKa (strongest acidic)
1.07
ChemAxon
pKa (strongest basic)
-0.59
ChemAxon
Physiological Charge
-4
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
0
ChemAxon
PubChem Compound
46936241
PubChem Substance
46506614
ChemSpider
59
BindingDB
31908
PDB
SUD
BE0001303
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase
Shigella flexneri
# 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
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase
Lipid transport and metabolism
Converts 4-diphosphocytidyl-2-C-methyl-D-erythritol 2- phosphate into 2-C-methyl-D-erythritol 2,4-cyclodiphosphate (MECDP) and CMP
ispF
None
6.51
16898.0
Shigella flexneri
GenBank Gene Database
AE005674
GenBank Protein Database
24053164
UniProtKB
P62619
UniProt Accession
ISPF_SHIFL
EC 4.6.1.12
MECDP-synthase
MECPS
>2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase
MRIGHGFDVHAFGGEGPIIIGGVRIPYEKGLLAHSDGDVALHALTDALLGAAALGDIGKL
FPDTDPAFKGADSRELLREAWRRIQAKGYTLGNVDVTIIAQAPKMLPHIPQMRVFIAEDL
GCHMDDVNVKATTTEKLGFTGRGEGIACEAVALLIKATK
>480 bp
TCATTTTGTTGCCTTAATGAGTAGCGCCACCGCTTCACAGGCAATCCCTTCCCCACGTCC
GGTAAATCCAAGTTTTTCCGTAGTAGTGGCTTTCACGTTAACATCATCCATATGGCAGCC
GAGATCTTCGGCAATAAACACGCGCATTTGTGGAATGTGCGGCAACATCTTCGGTGCCTG
AGCGATGATAGTGACATCGACGTTGCCAAGGGTATAACCCTTCGCCTGAATACGACGCCA
GGCTTCGCGTAGCAGCTCGCGGCTGTCGGCACCTTTAAATGCCGGATCGGTATCCGGGAA
CAGTTTGCCGATATCCCCCAGCGCCGCCGCGCCAAGCAATGCATCGGTCAACGCATGAAG
CGCCACGTCGCCATCAGAATGCGCCAGCAATCCTTTTTCGTAAGGAATGCGTACGCCACC
AATGATAATTGGGCCTTCACCGCCAAAGGCGTGTACGTCAAAACCGTGTCCAATTCGCAT
PF02542
YgbB
function
lyase activity
function
phosphorus-oxygen lyase activity
function
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase activity
function
catalytic activity
process
metabolism
process
primary metabolism
process
lipid metabolism
process
cellular lipid metabolism
process
isoprenoid metabolism
process
polyisoprenoid metabolism
process
physiological process
process
terpenoid metabolism
process
terpenoid biosynthesis
"
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| rdf:type | |
| 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