Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02992"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"1-Deoxy-6-O-Phosphono-1-[(Phosphonomethyl)Amino]-L-Threo-Hexitol"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the organophosphate esters. These are organic compounds containing phosphoric acid ester functional group.
Organophosphate Esters
Organic Compounds
Organophosphorus Compounds
Organic Phosphoric Acids and Derivatives
Organophosphate Esters
Organic Phosphoric Acids
Organic Phosphonic Acids
Secondary Alcohols
1,2-Aminoalcohols
1,2-Diols
Dialkylamines
Polyamines
phosphonic acid derivative
phosphonic acid
1,2-diol
secondary alcohol
polyol
1,2-aminoalcohol
secondary amine
secondary aliphatic amine
polyamine
amine
alcohol
organonitrogen compound
logP
-2.1
ALOGPS
logS
-1.4
ALOGPS
Water Solubility
1.49e+01 g/l
ALOGPS
logP
-6.1
ChemAxon
IUPAC Name
{[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-[(phosphonomethyl)amino]hexyl]oxy}phosphonic acid
ChemAxon
Traditional IUPAC Name
[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-[(phosphonomethyl)amino]hexyl]oxyphosphonic acid
ChemAxon
Molecular Weight
355.1734
ChemAxon
Monoisotopic Weight
355.043333479
ChemAxon
SMILES
O[C@H](CNCP(O)(O)=O)[C@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O
ChemAxon
Molecular Formula
C7H19NO11P2
ChemAxon
InChI
InChI=1S/C7H19NO11P2/c9-4(1-8-3-20(13,14)15)6(11)7(12)5(10)2-19-21(16,17)18/h4-12H,1-3H2,(H2,13,14,15)(H2,16,17,18)/t4-,5-,6+,7+/m1/s1
ChemAxon
InChIKey
InChIKey=YAEYOLVKVWEHNB-JWXFUTCRSA-N
ChemAxon
Polar Surface Area (PSA)
217.24
ChemAxon
Refractivity
66.29
ChemAxon
Polarizability
28.42
ChemAxon
Rotatable Bond Count
10
ChemAxon
H Bond Acceptor Count
11
ChemAxon
H Bond Donor Count
9
ChemAxon
pKa (strongest acidic)
-0.58
ChemAxon
pKa (strongest basic)
6.77
ChemAxon
Physiological Charge
-3
ChemAxon
Number of Rings
0
ChemAxon
Bioavailability
0
ChemAxon
PubChem Compound
46936549
PubChem Substance
46505317
PDB
H4P
BE0001253
2-dehydro-3-deoxyphosphooctonate aldolase
Aquifex aeolicus (strain VF5)
# 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-dehydro-3-deoxyphosphooctonate aldolase
Cell wall/membrane/envelope biogenesis
Phosphoenolpyruvate + D-arabinose 5-phosphate + H(2)O = 2-dehydro-3-deoxy-D-octonate 8-phosphate + phosphate
kdsA
Cytoplasm
None
6.68
29735.0
Aquifex aeolicus (strain VF5)
GenBank Gene Database
AE000657
GenBank Protein Database
2982835
UniProtKB
O66496
UniProt Accession
KDSA_AQUAE
3-deoxy-D-manno-octulosonic acid 8- phosphate synthetase
EC 2.5.1.55
KDO 8-P synthase
KDO-8-phosphate synthetase
KDOPS
Phospho-2- dehydro-3-deoxyoctonate aldolase
>2-dehydro-3-deoxyphosphooctonate aldolase
MEKFLVIAGPCAIESEELLLKVGEEIKRLSEKFKEVEFVFKSSFDKANRSSIHSFRGHGL
EYGVKALRKVKEEFGLKITTDIHESWQAEPVAEVADIIQIPAFLCRQTDLLLAAAKTGRA
VNVKKGQFLAPWDTKNVVEKLKFGGAKEIYLTERGTTFGYNNLVVDFRSLPIMKQWAKVI
YDATHSVQLPGGLGDKSGGMREFIFPLIRAAVAVGCDGVFMETHPEPEKALSDASTQLPL
SQLEGIIEAILEIREVASKYYETIPVK
>804 bp
ATGGAAAAGTTTTTAGTGATAGCTGGACCCTGCGCGATAGAGAGCGAGGAACTTCTCCTA
AAGGTAGGGGAGGAGATAAAGCGTTTATCGGAGAAGTTCAAAGAAGTTGAGTTCGTATTT
AAGTCTTCCTTTGATAAAGCGAACCGCTCCTCAATACATTCCTTCAGGGGGCACGGTCTT
GAATACGGGGTAAAGGCTCTGAGGAAGGTAAAGGAAGAGTTCGGACTGAAGATTACCACG
GATATTCACGAGAGCTGGCAAGCTGAACCAGTTGCAGAAGTTGCGGACATAATCCAGATA
CCTGCCTTTTTATGCAGGCAGACTGACCTCCTCCTTGCGGCTGCAAAAACGGGAAGGGCT
GTAAACGTGAAGAAGGGTCAGTTTTTAGCCCCTTGGGACACGAAGAACGTGGTTGAAAAA
TTAAAGTTCGGCGGTGCTAAGGAGATATACCTCACGGAGAGAGGAACTACCTTCGGATAC
AACAACCTCGTTGTAGATTTCAGGAGCCTACCCATAATGAAACAGTGGGCAAAGGTTATA
TACGACGCCACCCACAGCGTCCAGCTCCCCGGAGGTCTCGGGGACAAATCAGGAGGAATG
AGGGAGTTTATATTCCCCTTAATCCGTGCTGCGGTTGCGGTAGGTTGTGACGGTGTGTTT
ATGGAAACACACCCAGAACCAGAAAAGGCACTCTCGGACGCATCAACTCAGCTTCCCCTC
TCCCAGCTGGAAGGGATAATAGAGGCTATCCTTGAGATAAGGGAAGTGGCTTCAAAGTAT
TACGAAACAATTCCCGTTAAATGA
PF00793
DAHP_synth_1
component
intracellular
component
cytoplasm
component
cell
function
transferase activity, transferring alkyl or aryl (other than methyl) groups
function
3-deoxy-8-phosphooctulonate synthase activity
function
catalytic activity
function
transferase activity
process
physiological process
process
metabolism
process
biosynthesis
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines2/drugbank_small.nt
The resource does not appear as an object