Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03488"
| Predicate | Value (sorted: none) |
|---|---|
| owl:sameAs | |
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the pyrimidine nucleotide sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group.
Pyrimidine Nucleotide Sugars
Organic Compounds
Organooxygen Compounds
Carbohydrates and Carbohydrate Conjugates
Glycosyl Compounds
Pyrimidine Ribonucleoside Diphosphates
Mixed Pentose/Hexose Disaccharides
Disaccharide Phosphates
Organic Pyrophosphates
Pyrimidones
Organic Phosphoric Acids
Hydropyrimidines
Oxanes
Organophosphate Esters
Oxolanes
Tetrahydrofurans
Secondary Alcohols
Fluorohydrins
1,2-Diols
Polyamines
Ethers
Primary Alcohols
Alkyl Fluorides
Organofluorides
mixed pentose/hexose disaccharide
disaccharide phosphate
disaccharide
organic pyrophosphate
pyrimidone
hydropyrimidine
organic phosphate
oxane
phosphoric acid ester
pyrimidine
oxolane
tetrahydrofuran
secondary alcohol
halohydrin
1,2-diol
fluorohydrin
polyamine
ether
primary alcohol
alcohol
organohalogen
amine
organofluoride
organonitrogen compound
alkyl halide
alkyl fluoride
logP
-0.94
ALOGPS
logS
-1.4
ALOGPS
Water Solubility
2.17e+01 g/l
ALOGPS
logP
-4.1
ChemAxon
IUPAC Name
[({[(2S,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2S,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphinic acid
ChemAxon
Traditional IUPAC Name
{[(2S,3R,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy[(2S,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphinic acid
ChemAxon
Molecular Weight
568.2928
ChemAxon
Monoisotopic Weight
568.050683927
ChemAxon
SMILES
OC[C@H]1O[C@@H](O[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)N2C=CC(=O)NC2=O)[C@H](F)[C@@H](O)[C@@H]1O
ChemAxon
Molecular Formula
C15H23FN2O16P2
ChemAxon
InChI
InChI=1S/C15H23FN2O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6+,8-,9-,10+,11-,12-,13-,14+/m1/s1
ChemAxon
InChIKey
InChIKey=NGTCPFGWXMBZEP-IRCXUGDUSA-N
ChemAxon
Polar Surface Area (PSA)
271.31
ChemAxon
Refractivity
104.76
ChemAxon
Polarizability
45.75
ChemAxon
Rotatable Bond Count
9
ChemAxon
H Bond Acceptor Count
13
ChemAxon
H Bond Donor Count
8
ChemAxon
pKa (strongest acidic)
1.73
ChemAxon
pKa (strongest basic)
-3
ChemAxon
Physiological Charge
-2
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
0
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
46936545
PubChem Substance
46506848
PDB
U2F
BE0001334
Alpha,alpha-trehalose-phosphate synthase [UDP-forming]
Escherichia coli (strain K12)
# 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
Alpha,alpha-trehalose-phosphate synthase [UDP-forming]
Carbohydrate transport and metabolism
UDP-glucose + D-glucose 6-phosphate = UDP + alpha,alpha-trehalose 6-phosphate
otsA
None
6.85
53612.0
Escherichia coli (strain K12)
GenBank Gene Database
X69160
GenBank Protein Database
577561
UniProtKB
P31677
UniProt Accession
OTSA_ECOLI
EC 2.4.1.15
Trehalose-6-phosphate synthase
UDP-glucose-glucosephosphate glucosyltransferase
>Alpha,alpha-trehalose-phosphate synthase [UDP-forming]
MSRLVVVSNRIAPPDEHAASAGGLAVGILGALKAAGGLWFGWSGETGNEDQPLKKVKKGN
ITWASFNLSEQDLDEYYNQFSNAVLWPAFHYRLDLVQFQRPAWDGYLRVNALLADKLLPL
LQDDDIIWIHDYHLLPFAHELRKRGVNNRIGFFLHIPFPTPEIFNALPTYDTLLEQLCDY
DLLGFQTENDRLAFLDCLSNLTRVTTRSAKSHTAWGKAFRTEVYPIGIEPKEIAKQAAGP
LPPKLAQLKAELKNVQNIFSVERLDYSKGLPERFLAYEALLEKYPQHHGKIRYTQIAPTS
RGDVQAYQDIRHQLENEAGRINGKYGQLGWTPLYYLNQHFDRKLLMKIFRYSDVGLVTPL
RDGMNLVAKEYVAAQDPANPGVLVLSQFAGAANELTSALIVNPYDRDEVAAALDRALTMS
LAERISRHAEMLDVIVKNDINHWQECFISDLKQIVPRSAESQQRDKVATFPKLA
>1425 bp
ATGAGTCGTTTAGTCGTAGTATCTAACCGGATTGCACCACCAGACGAGCACGCCGCCAGT
GCCGGTGGCCTTGCCGTTGGCATACTGGGGGCACTGAAAGCCGCAGGCGGACTGTGGTTT
GGCTGGAGTGGTGAAACAGGGAATGAGGATCAGCCGCTAAAAAAGGTGAAAAAAGGTAAC
ATTACGTGGGCCTCTTTTAACCTCAGCGAACAGGACCTTGACGAATACTACAACCAATTC
TCCAATGCCGTTCTCTGGCCCGCTTTTCATTATCGGCTCGATCTGGTGCAATTTCAGCGT
CCTGCCTGGGACGGCTATCTACGCGTAAATGCGTTGCTGGCAGATAAATTACTGCCGCTG
TTGCAAGACGATGACATTATCTGGATCCACGATTATCACCTGTTGCCATTTGCGCATGAA
TTACGCAAACGGGGAGTGAATAATCGCATTGGTTTCTTTCTGCATATTCCTTTCCCGACA
CCGGAAATCTTCAACGCGCTGCCGACATATGACACCTTGCTTGAACAGCTTTGTGATTAT
GATTTGCTGGGTTTCCAGACAGAAAACGATCGTCTGGCGTTCCTGGATTGTCTTTCTAAC
CTGACCCGCGTCACGACACGTAGCGCAAAAAGCCATACAGCCTGGGGCAAAGCATTTCGA
ACAGAAGTCTACCCGATCGGCATTGAACCGAAAGAAATAGCCAAACAGGCTGCCGGGCCA
CTGCCGCCAAAACTGGCGCAACTTAAAGCGGAACTGAAAAACGTACAAAATATCTTTTCT
GTCGAACGGCTGGATTATTCCAAAGGTTTGCCAGAGCGTTTTCTCGCCTATGAAGCGTTG
CTGGAAAAATATCCGCAGCATCATGGTAAAATTCGTTATACCCAGATTGCACCAACGTCG
CGTGGTGATGTGCAAGCCTATCAGGATATTCGTCATCAGCTCGAAAATGAAGCTGGACGA
ATTAATGGTAAATACGGGCAATTAGGCTGGACGCCGCTTTATTATTTGAATCAGCATTTT
GACCGTAAATTACTGATGAAAATATTCCGCTACTCTGACGTGGGCTTAGTGACGCCACTG
CGTGACGGGATGAACCTGGTAGCAAAAGAGTATGTTGCTGCTCAGGACCCAGCCAATCCG
GGCGTTCTTGTTCTTTCGCAATTTGCGGGAGCGGCAAACGAGTTAACGTCGGCGTTAATT
GTTAACCCCTACGATCGTGACGAAGTTGCAGCTGCGCTGGATCGTGCATTGACTATGTCG
CTGGCGGAACGTATTTCCCGTCATGCAGAAATGCTGGACGTTATCGTGAAAAACGATATT
AACCACTGGCAGGAGTGCTTCATTAGCGACCTAAAGCAGATAGTTCCGCGAAGCGCGGAA
AGCCAGCAGCGCGATAAAGTTGCTACCTTTCCAAAGCTTGCGTAG
PF00982
Glyco_transf_20
function
transferase activity, transferring glycosyl groups
function
UDP-glycosyltransferase activity
function
UDP-glucosyltransferase activity
function
alpha,alpha-trehalose-phosphate synthase (UDP-forming) activity
function
catalytic activity
function
transferase activity
process
carbohydrate metabolism
process
cellular carbohydrate metabolism
process
physiological process
process
disaccharide metabolism
process
trehalose metabolism
process
metabolism
process
trehalose biosynthesis
process
macromolecule metabolism
"
|
| rdfs:label |
"Uridine-5'-Diphosphate-2-Deoxy-2-Fluoro-Alpha-D-Galactose"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object