Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04086"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the dihexoses. These are disaccharides containing two hexose carbohydrates.
Dihexoses
Organic Compounds
Organooxygen Compounds
Carbohydrates and Carbohydrate Conjugates
Disaccharides
O-glycosyl Compounds
Nitrophenols and Derivatives
Nitrobenzenes
Phenol Ethers
Alkyl Aryl Ethers
Oxanes
Secondary Alcohols
1,2-Diols
Fluorohydrins
Nitronic Acids
Nitro Compounds
Polyamines
Organic Oxoazanium Compounds
Acetals
Primary Alcohols
Alkyl Fluorides
Organofluorides
o-glycosyl compound
glycosyl compound
nitrophenol derivative
nitrobenzene
phenol ether
alkyl aryl ether
benzene
oxane
nitro compound
polyol
1,2-diol
halohydrin
nitronic acid
fluorohydrin
secondary alcohol
polyamine
primary alcohol
ether
organic oxoazanium
acetal
organohalogen
alcohol
organofluoride
alkyl halide
alkyl fluoride
organonitrogen compound
amine
logP
-0.82
ALOGPS
logS
-2
ALOGPS
Water Solubility
5.50e+00 g/l
ALOGPS
logP
-1.6
ChemAxon
IUPAC Name
(2S,3S,4R,5R,6S)-2-{[(2S,3S,4S,5R,6S)-6-(2,4-dinitrophenoxy)-5-fluoro-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
ChemAxon
Traditional IUPAC Name
(2S,3S,4R,5R,6S)-2-{[(2S,3S,4S,5R,6S)-6-(2,4-dinitrophenoxy)-5-fluoro-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
ChemAxon
Molecular Weight
510.3786
ChemAxon
Monoisotopic Weight
510.113331659
ChemAxon
SMILES
OC[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](F)[C@H](OC3=CC=C(C=C3[N+]([O-])=O)[N+]([O-])=O)O[C@H]2CO)[C@@H](O)[C@H](O)[C@H]1O
ChemAxon
Molecular Formula
C18H23FN2O14
ChemAxon
InChI
InChI=1S/C18H23FN2O14/c19-11-13(25)16(35-18-15(27)14(26)12(24)9(4-22)33-18)10(5-23)34-17(11)32-8-2-1-6(20(28)29)3-7(8)21(30)31/h1-3,9-18,22-27H,4-5H2/t9-,10-,11+,12-,13+,14+,15-,16+,17+,18-/m0/s1
ChemAxon
InChIKey
InChIKey=WFVCNOHOODVBQK-XXGQGYBTSA-N
ChemAxon
Polar Surface Area (PSA)
249.94
ChemAxon
Refractivity
105.55
ChemAxon
Polarizability
44.02
ChemAxon
Rotatable Bond Count
8
ChemAxon
H Bond Acceptor Count
14
ChemAxon
H Bond Donor Count
6
ChemAxon
pKa (strongest acidic)
12.08
ChemAxon
pKa (strongest basic)
-3
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
3
ChemAxon
Bioavailability
0
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
46936883
PubChem Substance
46506128
PDB
DCB
BE0001219
Endoglucanase 5A
Bacillus agaradhaerens
# 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
Endoglucanase 5A
Carbohydrate transport and metabolism
Endohydrolysis of 1,4-beta-D-glucosidic linkages in cellulose, lichenin and cereal beta-D-glucans
cel5A
Cytoplasmic
None
3.96
44702.0
Bacillus agaradhaerens
GenBank Gene Database
AF067428
GenBank Protein Database
3193120
UniProtKB
O85465
UniProt Accession
GUN5_BACAG
Alkaline cellulase
EC 3.2.1.4
Endo-1,4-beta-glucanase 5A
>Endoglucanase 5A
MKKITTIFVVLLMTVALFSIGNTTAADNDSVVEEHGQLSISNGELVNERGEQVQLKGMSS
HGLQWYGQFVNYESMKWLRDDWGINVFRAAMYTSSGGYIDDPSVKEKVKEAVEAAIDLDI
YVIIDWHILSDNDPNIYKEEAKDFFDEMSELYGDYPNVIYEIANEPNGSDVTWGNQIKPY
AEEVIPIIRNNDPNNIIIVGTGTWSQDVHHAADNQLADPNVMYAFHFYAGTHGQNLRDQV
DYALDQGAAIFVSEWGTSAATGDGGVFLDEAQVWIDFMDERNLSWANWSLTHKDESSAAL
MPGANPTGGWTEAELSPSGTFVREKIRESASIPPSDPTPPSDPGEPDPTPPSDPGEYPAW
DPNQIYTNEIVYHNGQLWQAKWWTQNQEPGDPYGPWEPLN
>1203 bp
ATGAAAAAGATAACTACTATTTTTGTCGTATTGCTTATGACAGTGGCGTTGTTCAGTATA
GGAAACACGACTGCTGCTGATAATGATTCAGTTGTAGAAGAACATGGGCAATTAAGTATT
AGTAACGGTGAATTAGTCAATGAACGAGGCGAACAAGTTCAGTTAAAAGGGATGAGTTCC
CATGGTTTGCAATGGTACGGTCAATTTGTAAACTATGAAAGTATGAAATGGCTAAGAGAT
GATTGGGGAATAAATGTATTCCGAGCAGCAATGTATACCTCTTCAGGAGGATATATTGAT
GATCCATCAGTAAAGGAAAAAGTAAAAGAGGCTGTTGAAGCTGCGATAGACCTTGATATA
TATGTGATCATTGATTGGCATATCCTTTCAGACAATGACCCAAATATATATAAAGAAGAA
GCGAAGGATTTCTTTGATGAAATGTCAGAGTTGTATGGAGACTATCCGAATGTGATATAC
GAAATTGCAAATGAACCGAATGGTAGTGATGTTACGTGGGGCAATCAAATAAAACCGTAT
GCAGAGGAAGTCATTCCGATTATTCGTAACAATGACCCTAATAACATTATTATTGTAGGT
ACAGGTACATGGAGTCAGGATGTCCATCATGCAGCTGATAATCAGCTTGCAGATCCTAAC
GTCATGTATGCATTTCATTTTTATGCAGGGACACATGGTCAAAATTTACGAGACCAAGTA
GATTATGCATTAGATCAAGGAGCAGCGATATTTGTTAGTGAATGGGGAACAAGTGCAGCT
ACAGGTGATGGTGGCGTGTTTTTAGATGAAGCACAAGTGTGGATTGACTTTATGGATGAA
AGAAATTTAAGCTGGGCCAACTGGTCTCTAACGCATAAAGATGAGTCATCTGCAGCGTTA
ATGCCAGGTGCAAATCCAACTGGTGGTTGGACAGAGGCTGAACTATCTCCATCTGGTACA
TTTGTGAGGGAAAAAATAAGAGAATCAGCATCTATTCCGCCAAGCGATCCAACACCGCCA
TCTGATCCAGGAGAACCGGATCCAACGCCCCCAAGTGATCCAGGAGAGTATCCAGCATGG
GATCCAAATCAAATTTACACAAATGAAATTGTGTACCATAACGGCCAGCTATGGCAAGCA
AAATGGTGGACACAAAATCAAGAGCCAGGTGACCCGTACGGTCCGTGGGAACCACTCAAT
TAA
PF02839
CBM_5_12
PF00150
Cellulase
component
extracellular region
function
catalytic activity
function
hydrolase activity
function
hydrolase activity, acting on glycosyl bonds
function
hydrolase activity, hydrolyzing O-glycosyl compounds
function
carbohydrate binding
function
binding
process
metabolism
process
macromolecule metabolism
process
carbohydrate metabolism
process
physiological process
"
|
| owl:sameAs | |
| rdfs:label |
"2',4'-Dinitrophenyl-2deoxy-2-Fluro-B-D-Cellobioside"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines2/drugbank_small.nt
The resource does not appear as an object