Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07432"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"[[(3R,4R,5S,6R)-3-(butanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino] N-phenylcarbamate"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the amino sugars. These are sugars having one alcoholic hydroxy group replaced by an amino group; systematically known as x-amino-x-deoxymonosaccharides. These compounds do not include Glycosylamines.
Amino Sugars
Organic Compounds
Organooxygen Compounds
Carbohydrates and Carbohydrate Conjugates
Amino Sugars
Hexoses
Phenylcarbamates
Oxanes
Secondary Carboxylic Acid Amides
1,2-Diols
Carbamic Acids and Derivatives
Secondary Alcohols
Enolates
Carboxylic Acids
Polyamines
Primary Alcohols
monosaccharide
oxane
benzene
carbamic acid derivative
secondary alcohol
1,2-diol
carboxamide group
secondary carboxylic acid amide
enolate
carboxylic acid
primary alcohol
carboxylic acid derivative
polyamine
amine
alcohol
organonitrogen compound
logP
0.12
ALOGPS
logS
-2.6
ALOGPS
Water Solubility
1.04e+00 g/l
ALOGPS
logP
0.14
ChemAxon
IUPAC Name
[(2Z,3R,4R,5S,6R)-3-butanamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino N-phenylcarbamate
ChemAxon
Traditional IUPAC Name
[(2Z,3R,4R,5S,6R)-3-butanamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-ylidene]amino N-phenylcarbamate
ChemAxon
Molecular Weight
381.3804
ChemAxon
Monoisotopic Weight
381.153600105
ChemAxon
SMILES
[H][C@]1(CO)O\C(=N/OC(=O)NC2=CC=CC=C2)[C@]([H])(NC(=O)CCC)[C@@]([H])(O)[C@]1([H])O
ChemAxon
Molecular Formula
C17H23N3O7
ChemAxon
InChI
InChI=1S/C17H23N3O7/c1-2-6-12(22)19-13-15(24)14(23)11(9-21)26-16(13)20-27-17(25)18-10-7-4-3-5-8-10/h3-5,7-8,11,13-15,21,23-24H,2,6,9H2,1H3,(H,18,25)(H,19,22)/b20-16-/t11-,13-,14-,15-/m1/s1
ChemAxon
InChIKey
InChIKey=ITVRELFVFCOUMV-ZVZWZHPPSA-N
ChemAxon
Polar Surface Area (PSA)
149.71
ChemAxon
Refractivity
93.48
ChemAxon
Polarizability
38.56
ChemAxon
Rotatable Bond Count
7
ChemAxon
H Bond Acceptor Count
8
ChemAxon
H Bond Donor Count
5
ChemAxon
pKa (strongest acidic)
11.77
ChemAxon
pKa (strongest basic)
-0.64
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
PubChem Compound
11509180
PubChem Substance
99443903
ChemSpider
9683976
PDB
NP6
BE0003869
Beta-hexosaminidase
Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
# 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
Beta-hexosaminidase
Carbohydrate transport and metabolism
Cleaves GlcNAc linked beta-1,4 to MurNAc tripeptides (By similarity)
nagZ
Cytoplasm (By similarity)
None
5.24
36465.4
Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)
GeneCards
nagZ
GenBank Gene Database
AE003852
GenBank Protein Database
9654392
UniProtKB
Q9KU37
UniProt Accession
NAGZ_VIBCH
Beta-N-acetylhexosaminidase
N-acetyl-beta-glucosaminidase
>Beta-hexosaminidase
MGPLWLDVAGYELSAEDREILQHPTVGGVILFGRNYHDNQQLLALNKAIRQAAKRPILIG
VDQEGGRVQRFREGFSRIPPAQYYARAENGVELAEQGGWLMAAELIAHDVDLSFAPVLDM
GFACKAIGNRAFGEDVQTVLKHSSAFLRGMKAVGMATTGKHFPGHGAVIADSHLETPYDE
RETIAQDMAIFRAQIEAGVLDAMMPAHVVYPHYDAQPASGSSYWLKQVLREELGFKGIVF
SDDLSMEGAAVMGGPVERSHQALVAGCDMILICNKREAAVEVLDNLPIMEVPQAEALLKK
QQFSYSELKRLERWQQASANMQRLIEQFSE
>129 bp
TTGAGATATGTGGATCTTTATGTGGGTAGCACGGGCAAAATGTGTGAGGATCTTAGTTAT
CGGTCGAAAAATAATGTGAATAACTTAGATCTTATTCACTGGATCGACGATCCAGCGCTG
GCGATCTGA
PF00933
Glyco_hydro_3
function
catalytic activity
function
hydrolase activity
function
hydrolase activity, acting on glycosyl bonds
function
hydrolase activity, hydrolyzing O-glycosyl compounds
process
metabolism
process
macromolecule metabolism
process
carbohydrate metabolism
process
physiological process
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/guidelines3/drugbank_small.nt
The resource does not appear as an object