Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02480"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| owl:sameAs | |
| drugbank:description |
"
experimental
This compound belongs to the organic pyrophosphates. These are organic compounds containing the pyrophosphate oxoanion, with the structure OP([O-])(=O)OP(O)([O-])=O.
Organic Pyrophosphates
Organic Compounds
Organooxygen Compounds
Organic Oxoanionic Compounds
Organic Pyrophosphates
Organic Phosphoric Acids
Organophosphate Esters
Tertiary Alcohols
Bromohydrins
Polyamines
Organobromides
Alkyl Bromides
phosphoric acid ester
organic phosphate
tertiary alcohol
bromohydrin
halohydrin
polyamine
organobromide
alcohol
organohalogen
alkyl halide
alkyl bromide
logP
0.01
ALOGPS
logS
-1.5
ALOGPS
Water Solubility
1.01e+01 g/l
ALOGPS
logP
-0.5
ChemAxon
IUPAC Name
({[(3R)-4-bromo-3-hydroxy-3-methylbutoxy](hydroxy)phosphoryl}oxy)phosphonic acid
ChemAxon
Traditional IUPAC Name
[(3R)-4-bromo-3-hydroxy-3-methylbutoxy(hydroxy)phosphoryl]oxyphosphonic acid
ChemAxon
Molecular Weight
343.003
ChemAxon
Monoisotopic Weight
341.926903063
ChemAxon
SMILES
C[C@](O)(CBr)CCO[P@](O)(=O)OP(O)(O)=O
ChemAxon
Molecular Formula
C5H13BrO8P2
ChemAxon
InChI
InChI=1S/C5H13BrO8P2/c1-5(7,4-6)2-3-13-16(11,12)14-15(8,9)10/h7H,2-4H2,1H3,(H,11,12)(H2,8,9,10)/t5-/m1/s1
ChemAxon
InChIKey
InChIKey=YKAYCWPQDPILSA-RXMQYKEDSA-N
ChemAxon
Polar Surface Area (PSA)
133.52
ChemAxon
Refractivity
57.8
ChemAxon
Polarizability
24.12
ChemAxon
Rotatable Bond Count
7
ChemAxon
H Bond Acceptor Count
6
ChemAxon
H Bond Donor Count
4
ChemAxon
pKa (strongest acidic)
1.78
ChemAxon
pKa (strongest basic)
-3.2
ChemAxon
Physiological Charge
-2
ChemAxon
Number of Rings
0
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
448012
PubChem Substance
46507951
ChemSpider
2718734
PDB
SBH
BE0001417
Isopentenyl-diphosphate Delta-isomerase
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
Isopentenyl-diphosphate Delta-isomerase
Secondary metabolites biosynthesis, transport and catabolism
Catalyzes the 1,3-allylic rearrangement of the homoallylic substrate isopentenyl (IPP) to its highly electrophilic allylic isomer, dimethylallyl diphosphate (DMAPP)
idi
Cytoplasm
None
6.35
20508.0
Escherichia coli (strain K12)
GenBank Gene Database
AF119715
GenBank Protein Database
4633513
UniProtKB
Q46822
UniProt Accession
IDI_ECOLI
EC 5.3.3.2
IPP isomerase
IPP:DMAPP isomerase
Isopentenyl pyrophosphate isomerase
>Isopentenyl-diphosphate Delta-isomerase
MQTEHVILLNAQGVPTGTLEKYAAHTADTRLHLAFSSWLFNAKGQLLVTRRALSKKAWPG
VWTNSVCGHPQLGESNEDAVIRRCRYELGVEITPPESIYPDFRYRATDPSGIVENEVCPV
FAARTTSALQINDDEVMDYQWCDLADVLHGIDATPWAFSPWMVMQATNREARKRLSAFTQ
LK
>549 bp
ATGCAAACGGAACACGTCATTTTATTGAATGCACAGGGAGTTCCCACGGGTACGCTGGAA
AAGTATGCCGCACACACGGCAGACACCCGCTTACATCTCGCGTTCTCCAGTTGGCTGTTT
AATGCCAAAGGACAATTATTAGTTACCCGCCGCGCACTGAGCAAAAAAGCATGGCCTGGC
GTGTGGACTAACTCGGTTTGTGGGCACCCACAACTGGGAGAAAGCAACGAAGACGCAGTG
ATCCGCCGTTGCCGTTATGAGCTTGGCGTGGAAATTACGCCTCCTGAATCTATCTATCCT
GACTTTCGCTACCGCGCCACCGATCCGAGTGGCATTGTGGAAAATGAAGTGTGTCCGGTA
TTTGCCGCACGCACCACTAGTGCGTTACAGATCAATGATGATGAAGTGATGGATTATCAA
TGGTGTGATTTAGCAGATGTATTACACGGTATTGATGCCACGCCGTGGGCGTTCAGTCCG
TGGATGGTGATGCAGGCGACAAATCGCGAAGCCAGAAAACGATTATCTGCATTTACCCAG
CTTAAATAA
PF00293
NUDIX
function
isomerase activity
function
intramolecular oxidoreductase activity
function
intramolecular oxidoreductase activity, transposing C=C bonds
function
isopentenyl-diphosphate delta-isomerase activity
function
catalytic activity
process
metabolism
process
primary metabolism
process
lipid metabolism
process
cellular lipid metabolism
process
isoprenoid metabolism
process
isoprenoid biosynthesis
process
physiological process
"
|
| rdfs:label |
"(S)-4-Bromo-3-Hydroxy-3-Methylbutyl Diphosphate"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object