Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB02433"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"{[(2,2-Dihydroxy-Ethyl)-(2,3,4,5-Tetrahydroxy-6-Phosphonooxy-Hexyl)-Amino]-Methyl}-Phosphonic Acid"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked tot he carbohydrate unit.
Monosaccharide Phosphates
Organic Compounds
Organooxygen Compounds
Carbohydrates and Carbohydrate Conjugates
Monosaccharides
Hexoses
Organic Phosphoric Acids
Organophosphate Esters
Organic Phosphonic Acids
Tertiary Amines
1,2-Diols
Secondary Alcohols
Carbonyl Hydrates
Polyamines
phosphoric acid ester
organic phosphate
phosphonic acid
phosphonic acid derivative
tertiary amine
polyol
1,2-diol
secondary alcohol
carbonyl hydrate
polyamine
amine
alcohol
organonitrogen compound
logP
-1.9
ALOGPS
logS
-1.4
ALOGPS
Water Solubility
1.78e+01 g/l
ALOGPS
logP
-7
ChemAxon
IUPAC Name
{[(2,2-dihydroxyethyl)[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)hexyl]amino]methyl}phosphonic acid
ChemAxon
Traditional IUPAC Name
[(2,2-dihydroxyethyl)[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-(phosphonooxy)hexyl]amino]methylphosphonic acid
ChemAxon
Molecular Weight
415.2253
ChemAxon
Monoisotopic Weight
415.064462851
ChemAxon
SMILES
OC(O)CN(C[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)COP(O)(O)=O)CP(O)(O)=O
ChemAxon
Molecular Formula
C9H23NO13P2
ChemAxon
InChI
InChI=1S/C9H23NO13P2/c11-5(1-10(2-7(13)14)4-24(17,18)19)8(15)9(16)6(12)3-23-25(20,21)22/h5-9,11-16H,1-4H2,(H2,17,18,19)(H2,20,21,22)/t5-,6-,8+,9+/m1/s1
ChemAxon
InChIKey
InChIKey=ATILYNKCRYHYEP-YGBUUZGLSA-N
ChemAxon
Polar Surface Area (PSA)
248.91
ChemAxon
Refractivity
78.9
ChemAxon
Polarizability
33.79
ChemAxon
Rotatable Bond Count
12
ChemAxon
H Bond Acceptor Count
13
ChemAxon
H Bond Donor Count
10
ChemAxon
pKa (strongest acidic)
-0.8
ChemAxon
pKa (strongest basic)
5.55
ChemAxon
Physiological Charge
-3
ChemAxon
Number of Rings
0
ChemAxon
Bioavailability
0
ChemAxon
PubChem Compound
46936381
PubChem Substance
46508017
ChemSpider
2535660
PDB
PAI
BE0001394
2-dehydro-3-deoxyphosphooctonate aldolase
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-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
6.79
30833.0
Shigella flexneri
GenBank Gene Database
AE005674
GenBank Protein Database
24051519
UniProtKB
P0A716
UniProt Accession
KDSA_SHIFL
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
MKQKVVSIGDINVANDLPFVLFGGMNVLESRDLAMRICEHYVTVTQKLGIPYVFKASFDK
ANRSSIHSYRGPGLEEGMKIFQELKQTFGVKIITDVHEPSQAQPVADVVDVIQLPAFLAR
QTDLVEAMAKTGAVINVKKPQFVSPGQMGNIVDKFKEGGNEKVILCDRGANFGYDNLVVD
MLGFSIMKKVSGNSPVIFDVTHALQCRDPFGAASGGRRAQVAELARAGMAVGLAGLFIEA
HPDPEHAKCDGPSALPLAKLEPFLKQMKAIDDLVKGFEELDTSK
>855 bp
ATGAAACAAAAAGTGGTTAGCATTGGCGACATCAACGTAGCAAATGACCTGCCGTTCGTA
CTGTTTGGCGGTATGAACGTGCTGGAATCTCGCGATCTGGCGATGCGCATTTGCGAGCAC
TACGTAACTGTGACCCAGAAACTGGGTATCCCTTACGTGTTCAAAGCCTCTTTTGACAAA
GCCAACCGCTCCTCCATCCACTCTTATCGTGGACCGGGCCTGGAAGAAGGGATGAAAATC
TTCCAGGAGTTGAAGCAGACTTTTGGCGTGAAAATTATCACCGACGTTCACGAACCAAGT
CAGGCACAGCCCGTTGCTGATGTCGTGGATGTGATTCAGTTGCCGGCGTTTCTTGCTCGC
CAGACTGACCTGGTTGAAGCCATGGCGAAAACCGGTGCGGTAATTAACGTCAAGAAACCA
CAGTTTGTCAGCCCGGGACAGATGGGTAATATCGTTGATAAATTCAAAGAAGGCGGCAAC
GAAAAAGTGATTCTTTGCGATCGTGGTGCTAACTTCGGCTATGACAACCTGGTTGTCGAT
ATGCTGGGCTTCAGCATTATGAAGAAAGTGTCTGGTAACTCGCCGGTGATTTTCGACGTG
ACCCACGCACTGCAATGCCGCGATCCGTTTGGCGCAGCTTCCGGTGGTCGTCGTGCTCAG
GTGGCTGAGCTGGCACGAGCCGGTATGGCGGTAGGTCTGGCGGGGCTGTTTATTGAAGCG
CATCCGGATCCGGAACATGCGAAATGTGATGGTCCATCCGCGCTGCCGCTGGCTAAACTG
GAACCGTTCCTCAAGCAGATGAAAGCGATTGATGATCTGGTGAAAGGTTTCGAAGAACTG
GATACCAGCAAGTAA
PF00793
DAHP_synth_1
component
cell
component
intracellular
component
cytoplasm
function
transferase activity
function
transferase activity, transferring alkyl or aryl (other than methyl) groups
function
3-deoxy-8-phosphooctulonate synthase activity
function
catalytic activity
process
metabolism
process
biosynthesis
process
physiological process
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
cell
component
intracellular
component
cytoplasm
function
transferase activity
function
transferase activity, transferring alkyl or aryl (other than methyl) groups
function
3-deoxy-8-phosphooctulonate synthase activity
function
catalytic activity
process
metabolism
process
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