Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04658"
| Predicate | Value (sorted: none) |
|---|---|
| drugbank:description |
"
experimental
This compound belongs to the cyclitols and derivatives. These are compounds containing a cycloalkane moiety with one hydroxyl group on each of three or more ring atoms.
Cyclitols and Derivatives
Organic Compounds
Organooxygen Compounds
Alcohols and Polyols
Cyclic Alcohols and Derivatives
Piperidines
Pyrrolidines
Secondary Alcohols
1,2-Aminoalcohols
Hemiaminals
1,2-Diols
Dialkylamines
Polyamines
piperidine
pyrrolidine
hemiaminal
1,2-diol
1,2-aminoalcohol
secondary alcohol
polyol
secondary amine
polyamine
secondary aliphatic amine
amine
organonitrogen compound
logP
-1.8
ALOGPS
logS
0.62
ALOGPS
Water Solubility
7.33e+02 g/l
ALOGPS
logP
-2.1
ChemAxon
IUPAC Name
(1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol
ChemAxon
Traditional IUPAC Name
(1R,2S,3R,4S,5R)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol
ChemAxon
Molecular Weight
175.1824
ChemAxon
Monoisotopic Weight
175.084457909
ChemAxon
SMILES
O[C@H]1[C@H]2CC[C@](O)(N2)[C@@H](O)[C@@H]1O
ChemAxon
Molecular Formula
C7H13NO4
ChemAxon
InChI
InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6+,7-/m1/s1
ChemAxon
InChIKey
InChIKey=FXFBVZOJVHCEDO-IBISWUOJSA-N
ChemAxon
Polar Surface Area (PSA)
92.95
ChemAxon
Refractivity
39.07
ChemAxon
Polarizability
16.66
ChemAxon
Rotatable Bond Count
0
ChemAxon
H Bond Acceptor Count
5
ChemAxon
H Bond Donor Count
5
ChemAxon
pKa (strongest acidic)
12.13
ChemAxon
pKa (strongest basic)
8.57
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
124434
PubChem Substance
46505662
PDB
CGB
BE0001810
Beta-glucosidase A
Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
unknown
Beta-glucosidase A
Carbohydrate transport and metabolism
Hydrolysis of terminal, non-reducing beta-D- glucose residues with release of beta-D-glucose
bglA
Cytoplasmic
None
5.64
51549.0
Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
GenBank Gene Database
X74163
GenBank Protein Database
395291
UniProtKB
Q08638
UniProt Accession
BGLA_THEMA
Beta-D- glucoside glucohydrolase
Cellobiase
EC 3.2.1.21
Gentiobiase
>Beta-glucosidase A
MNVKKFPEGFLWGVATASYQIEGSPLADGAGMSIWHTFSHTPGNVKNGDTGDVACDHYNR
WKEDIEIIEKLGVKAYRFSISWPRILPEGTGRVNQKGLDFYNRIIDTLLEKGITPFVTIY
HWDLPFALQLKGGWANREIADWFAEYSRVLFENFGDRVKNWITLNEPWVVAIVGHLYGVH
APGMRDIYVAFRAVHNLLRAHARAVKVFRETVKDGKIGIVFNNGYFEPASEKEEDIRAVR
FMHQFNNYPLFLNPIYRGDYPELVLEFAREYLPENYKDDMSEIQEKIDFVGLNYYSGHLV
KFDPDAPAKVSFVERDLPKTAMGWEIVPEGIYWILKKVKEEYNPPEVYITENGAAFDDVV
SEDGRVHDQNRIDYLKAHIGQAWKAIQEGVPLKGYFVWSLLDNFEWAEGYSKRFGIVYVD
YSTQKRIVKDSGYWYSNVVKNNGLED
>1341 bp
ATGAACGTGAAAAAGTTCCCTGAAGGATTCCTCTGGGGTGTTGCAACAGCTTCCTACCAG
ATCGAGGGTTCTCCCCTCGCAGACGGAGCTGGTATGTCTATCTGGCACACCTTCTCCCAT
ACTCCTGGAAATGTAAAGAACGGTGACACGGGAGATGTGGCCTGCGACCACTACAACAGA
TGGAAAGAGGACATTGAAATCATAGAGAAACTCGGAGTAAAGGCTTACAGATTTTCAATC
AGCTGGCCAAGAATACTTCCGGAAGGAACAGGAAGGGTGAATCAGAAAGGACTGGATTTT
TACAACAGGATCATAGACACCCTGCTGGAAAAAGGTATCACACCCTTTGTGACCATCTAT
CACTGGGATCTTCCCTTCGCTCTTCAGCTGAAAGGAGGATGGGCGAACAGAGAAATAGCG
GATTGGTTCGCAGAATACTCAAGGGTTCTCTTTGAAAATTTCGGTGATCGTGTGAAGAAC
TGGATCACCTTGAACGAACCGTGGGTTGTTGCCATAGTGGGGCATCTGTACGGAGTCCAC
GCTCCTGGAATGAGAGATATTTACGTGGCTTTCCGAGCTGTTCACAATCTCTTGAGGGCA
CACGCCAGAGCGGTGAAAGTGTTCAGGGAAACCGTGAAAGATGGAAAGATCGGAATAGTT
TTCAACAATGGATATTTCGAACCTGCGAGTGAAAAAGAAGAAGACATCAGAGCGGTGAGA
TTCATGCATCAGTTCAACAACTATCCTCTCTTTCTCAATCCGATCTACAGAGGAGATTAC
CCGGAGCTCGTTCTGGAATTTGCCAGAGAGTATCTACCGGAGAATTACAAAGATGACATG
TCCGAGATACAGGAAAAGATCGACTTTGTTGGATTGAACTATTACTCCGGTCATTTGGTG
AAGTTCGATCCAGATGCACCAGCTAAGGTCTCTTTCGTTGAAAGGGATCTTCCAAAAACA
GCCATGGGATGGGAGATCGTTCCAGAAGGAATCTACTGGATCCTGAAGAAGGTGAAAGAA
GAATACAACCCACCAGAGGTTTACATCACAGAGAATGGGGCTGCTTTTGACGACGTAGTT
AGTGAAGATGGAAGAGTTCACGATCAAAACAGAATCGATTATTTGAAGGCCCACATTGGT
CAGGCATGGAAGGCCATACAGGAGGGAGTGCCGCTTAAAGGTTACTTCGTCTGGTCGCTC
CTCGACAATTTCGAATGGGCAGAGGGATATTCCAAGAGATTTGGTATTGTGTATGTAGAC
TACAGCACTCAAAAACGCATCGTAAAAGACAGTGGGTACTGGTACTCGAATGTGGTTAAA
AACAACGGTCTGGAAGACTGA
PF00232
Glyco_hydro_1
function
hydrolase activity
function
hydrolase activity, acting on glycosyl bonds
function
hydrolase activity, hydrolyzing O-glycosyl compounds
function
catalytic activity
process
metabolism
process
macromolecule metabolism
process
carbohydrate metabolism
process
physiological process
"
|
| rdf:type | |
| rdfs:label |
"(1S,2R,3S,4R,5S)-8-AZABICYCLO[3.2.1]OCTANE-1,2,3,4-TETROL"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object