Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB08255"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(3AR,5R,6S,7R,7AR)-5-(HYDROXYMETHYL)-2-PROPYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]THIAZOLE-6,7-DIOL"
|
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the oxanes. These are compounds containing an oxane(tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.
Oxanes
Organic Compounds
Heterocyclic Compounds
Oxanes
Thiazolines
Dithioacetals
Secondary Alcohols
Imidothioesters
1,2-Diols
Ethers
Primary Alcohols
Polyamines
meta-thiazoline
thioacetal
imidothioester
1,2-diol
secondary alcohol
ether
primary alcohol
polyamine
alcohol
organonitrogen compound
logP
-0.2
ALOGPS
logS
-1.6
ALOGPS
Water Solubility
6.23e+00 g/l
ALOGPS
logP
-0.22
ChemAxon
IUPAC Name
(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-propyl-3aH,5H,6H,7H,7aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
ChemAxon
Traditional IUPAC Name
(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-propyl-3aH,5H,6H,7H,7aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
ChemAxon
Molecular Weight
247.311
ChemAxon
Monoisotopic Weight
247.087828727
ChemAxon
SMILES
[H][C@]12O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])N=C(CCC)S2
ChemAxon
Molecular Formula
C10H17NO4S
ChemAxon
InChI
InChI=1S/C10H17NO4S/c1-2-3-6-11-7-9(14)8(13)5(4-12)15-10(7)16-6/h5,7-10,12-14H,2-4H2,1H3/t5-,7-,8-,9-,10-/m1/s1
ChemAxon
InChIKey
InChIKey=QWOPEBCGKASVQP-QXOHVQIXSA-N
ChemAxon
Polar Surface Area (PSA)
82.28
ChemAxon
Refractivity
59.53
ChemAxon
Polarizability
25.24
ChemAxon
Rotatable Bond Count
3
ChemAxon
H Bond Acceptor Count
5
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
12.81
ChemAxon
pKa (strongest basic)
2.38
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
11507040
PubChem Substance
99444726
ChemSpider
9681837
PDB
NB1
BE0004258
O-GlcNAcase BT_4395
Bacteroides thetaiotaomicron (strain ATCC 29148 / DSM 2079 / NCTC 10582 / E50 / VPI-5482)
# Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235
unknown
O-GlcNAcase BT_4395
Involved in beta-N-acetylhexosaminidase activity
Biological function unknown. Capable of hydrolyzing the glycosidic link of O-GlcNAcylated proteins
BT_4395
None
7.0
84484.6
Bacteroides thetaiotaomicron (strain ATCC 29148 / DSM 2079 / NCTC 10582 / E50 / VPI-5482)
GenBank Gene Database
AE015928
GenBank Protein Database
29337303
UniProtKB
Q89ZI2
UniProt Accession
OGA_BACTN
Beta-hexosaminidase
Beta-N-acetylhexosaminidase
GH84
Hexosaminidase B
N-acetyl-beta-glucosaminidase
>O-GlcNAcase BT_4395
MKNNKIYLLGACLLCAVTTFAQNVSLQPPPQQLIVQNKTIDLPAVYQLNGGEEANPHAVK
VLKELLSGKQSSKKGMLISIGEKGDKSVRKYSRQIPDHKEGYYLSVNEKEIVLAGNDERG
TYYALQTFAQLLKDGKLPEVEIKDYPSVRYRGVVEGFYGTPWSHQARLSQLKFYGKNKMN
TYIYGPKDDPYHSAPNWRLPYPDKEAAQLQELVAVANENEVDFVWAIHPGQDIKWNKEDR
DLLLAKFEKMYQLGVRSFAVFFDDISGEGTNPQKQAELLNYIDEKFAQVKPDINQLVMCP
TEYNKSWSNPNGNYLTTLGDKLNPSIQIMWTGDRVISDITRDGISWINERIKRPAYIWWN
FPVSDYVRDHLLLGPVYGNDTTIAKEMSGFVTNPMEHAESSKIAIYSVASYAWNPAKYDT
WQTWKDAIRTILPSAAEELECFAMHNSDLGPNGHGYRREESMDIQPAAERFLKAFKEGKN
YDKADFETLQYTFERMKESADILLMNTENKPLIVEITPWVHQFKLTAEMGEEVLKMVEGR
NESYFLRKYNHVKALQQQMFYIDQTSNQNPYQPGVKTATRVIKPLIDRTFATVVKFFNQK
FNAHLDATTDYMPHKMISNVEQIKNLPLQVKANRVLISPANEVVKWAAGNSVEIELDAIY
PGENIQINFGKDAPCTWGRLEISTDGKEWKTVDLKQKESRLSAGLQKAPVKFVRFTNVSD
EEQQVYLRQFVLTIEKK
>618 bp
TTGGTATCTACCAGTACGCACGACGATGCTTTTGACTTCGACTTTGGTTACACTGGTAAG
CTTCAGTTCTTGGTAGCCACTGTAGATGCAAATAGTACCTATTACACTAAAGACCCGAAT
GGTATTGAATGTGATAACGACGGAAGCAGTTCATCTTTAACTCCGTTCACTCACCCGACA
ATCAGTAACTTAACAATCGTTGGAACCGTTAATGGTAAGGTTGCACAATCTGCAATGGGT
GATGGTAAATCCATGAAATCTTGTGCCAACTTCCGTAGAAACTGCCAATTTACTTTGGTG
AACAGTATTCTTTACGGATATCCTACCGGTATCTTGTGTGAAACCACTAACAGCTATGTT
TTCAAAAACAATGTTGTAAATGGTGTTAGTACTACATTTTCAGGTATCACAGCTGACGCG
ACTAATACTGCTGCTGCAAGTGCTGAGGCTATTGGGCTGACTTCTCCGTGGGGTGGATAT
ACAGGTTTGATGCCTAATGCATCTCCAGCCAATGCAGGTGCAGATTTTAGTGAATTGGAT
AGTTGGTTTACGACTACTTCTTACAGAGGTGCTGTTGGTGGACGTTCAAACTGGTTAACT
CAAGCGTGGGTAAAATAA
PF07555
Hyaluronidase_2
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object