Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03539"
| Predicate | Value (sorted: none) |
|---|---|
| rdf:type | |
| owl:sameAs | |
| ns1:description |
"
experimental
This compound belongs to the cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group.
Cyclic Alcohols and Derivatives
Organic Compounds
Organooxygen Compounds
Alcohols and Polyols
Cyclic Alcohols and Derivatives
Secondary Alcohols
1,2-Diols
Polyamines
Primary Alcohols
polyamine
primary alcohol
amine
organonitrogen compound
logP
-1.4
ALOGPS
logS
-1.2
ALOGPS
Water Solubility
1.18e+01 g/l
ALOGPS
logP
-2.1
ChemAxon
IUPAC Name
(3aR,4S,5S,6S,6aS)-6-(hydroxymethyl)-2-(methylideneamino)-3aH,4H,5H,6H,6aH-cyclopenta[d][1,3]oxazole-4,5-diol
ChemAxon
Traditional IUPAC Name
(3aR,4S,5S,6S,6aS)-6-(hydroxymethyl)-2-(methylideneamino)-3aH,4H,5H,6H,6aH-cyclopenta[d][1,3]oxazole-4,5-diol
ChemAxon
Molecular Weight
200.1919
ChemAxon
Monoisotopic Weight
200.079706882
ChemAxon
SMILES
OC[C@H]1[C@H](O)[C@@H](O)[C@H]2N=C(O[C@@H]12)N=C
ChemAxon
Molecular Formula
C8H12N2O4
ChemAxon
InChI
InChI=1S/C8H12N2O4/c1-9-8-10-4-6(13)5(12)3(2-11)7(4)14-8/h3-7,11-13H,1-2H2/t3-,4+,5-,6-,7-/m0/s1
ChemAxon
InChIKey
InChIKey=YJMIXNAZGREWGZ-REQIZBSHSA-N
ChemAxon
Polar Surface Area (PSA)
94.64
ChemAxon
Refractivity
44.95
ChemAxon
Polarizability
18.91
ChemAxon
Rotatable Bond Count
1
ChemAxon
H Bond Acceptor Count
5
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
13.12
ChemAxon
pKa (strongest basic)
2.66
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
46936709
PubChem Substance
46506930
PDB
ALI
BE0001058
Chitotriosidase-1
Human
# 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
Chitotriosidase-1
Involved in chitinase activity
Degrades chitin and chitotriose. May participate in the defense against nematodes and other pathogens. Isoform 3 has no enzymatic activity
CHIT1
1q31-q32
Secreted protein. Lysosome. Note=A small proportion is lysosomal
None
6.96
51682.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:1936
GenAtlas
CHIT1
GeneCards
CHIT1
GenBank Gene Database
U29615
GenBank Protein Database
1050958
UniProtKB
Q13231
UniProt Accession
CHIT1_HUMAN
Chitinase-1
Chitotriosidase-1 precursor
EC 3.2.1.14
>Chitotriosidase-1 precursor
MVRSVAWAGFMVLLMIPWGSAAKLVCYFTNWAQYRQGEARFLPKDLDPSLCTHLIYAFAG
MTNHQLSTTEWNDETLYQEFNGLKKMNPKLKTLLAIGGWNFGTQKFTDMVATANNRQTFV
NSAIRFLRKYSFDGLDLDWEYPGSQGSPAVDKERFTTLVQDLANAFQQEAQTSGKERLLL
SAAVPAGQTYVDAGYEVDKIAQNLDFVNLMAYDFHGSWEKVTGHNSPLYKRQEESGAAAS
LNVDAAVQQWLQKGTPASKLILGMPTYGRSFTLASSSDTRVGAPATGSGTPGPFTKEGGM
LAYYEVCSWKGATKQRIQDQKVPYIFRDNQWVGFDDVESFKTKVSYLKQKGLGGAMVWAL
DLDDFAGFSCNQGRYPLIQTLRQELSLPYLPSGTPELEVPKPGQPSEPEHGPSPGQDTFC
QGKADGLYPNPRERSSFYSCAAGRLFQQSCPTGLVFSNSCKCCTWN
>1401 bp
ATGGTGCGGTCTGTGGCCTGGGCAGGTTTCATGGTCCTGCTGATGATCCCATGGGGCTCT
GCTGCAAAACTGGTCTGCTACTTCACCAACTGGGCCCAGTACAGACAGGGGGAGGCTCGC
TTCCTGCCCAAGGACTTGGACCCCAGCCTTTGCACCCACCTCATCTACGCCTTCGCTGGC
ATGACCAACCACCAGCTGAGCACCACTGAGTGGAATGACGAGACTCTCTACCAGGAGTTC
AATGGCCTGAAGAAGATGAATCCCAAGCTGAAGACCCTGTTAGCCATCGGAGGCTGGAAT
TTCGGCACTCAGAAGTTCACAGATATGGTAGCCACGGCCAACAACCGTCAGACCTTTGTC
AACTCGGCCATCAGGTTTCTGCGCAAATACAGCTTTGACGGCCTTGACCTTGACTGGGAG
TACCCAGGAAGCCAGGGGAGCCCTGCCGTAGACAAGGAGCGCTTCACAACCCTGGTACAG
GACTTGGCCAATGCCTTCCAGCAGGAAGCCCAGACCTCAGGGAAGGAACGCCTTCTTCTG
AGTGCAGCGGTTCCAGCTGGGCAGACCTATGTGGATGCTGGATACGAGGTGGACAAAATC
GCCCAGAACCTGGATTTTGTCAACCTTATGGCCTACGACTTCCATGGCTCTTGGGAGAAG
GTCACGGGACATAACAGCCCCCTCTACAAGAGGCAAGAAGAGAGTGGTGCAGCAGCCAGC
CTCAACGTGGATGCTGCTGTGCAACAGTGGCTGCAGAAGGGGACCCCTGCCAGCAAGCTG
ATCCTTGGCATGCCTACCTACGGACGCTCCTTCACACTGGCCTCCTCATCAGACACCAGA
GTGGGGGCCCCAGCCACAGGGTCTGGCACTCCAGGCCCCTTCACCAAGGAAGGAGGGATG
CTGGCCTACTATGAAGTCTGCTCCTGGAAGGGGGCCACCAAACAGAGAATCCAGGATCAG
AAGGTGCCCTACATCTTCCGGGACAACCAGTGGGTGGGCTTTGATGATGTGGAGAGCTTC
AAAACCAAGGTCAGCTATCTGAAGCAGAAGGGACTGGGCGGGGCCATGGTCTGGGCACTG
GACTTAGATGACTTTGCCGGCTTCTCCTGCAACCAGGGCCGATACCCCCTCATCCAGACG
CTACGGCAGGAACTGAGTCTTCCATACTTGCCTTCAGGCACCCCAGAGCTTGAAGTTCCA
AAACCAGGTCAGCCCTCTGAACCTGAGCATGGCCCCAGCCCTGGACAAGACACGTTCTGC
CAGGGCAAAGCTGATGGGCTCTATCCCAATCCTCGGGAACGGTCCAGCTTCTACAGCTGT
GCAGCGGGGCGGCTGTTCCAGCAAAGCTGCCCGACAGGCCTGGTGTTCAGCAACTCCTGC
AAATGCTGCACCTGGAATTGA
PF01607
CBM_14
PF00704
Glyco_hydro_18
component
extracellular region
function
chitinase activity
function
hydrolase activity, acting on glycosyl bonds
function
hydrolase activity, hydrolyzing O-glycosyl compounds
function
binding
function
catalytic activity
function
pattern binding
function
polysaccharide binding
function
hydrolase activity
function
chitin binding
process
macromolecule metabolism
process
carbohydrate metabolism
process
glucosamine metabolism
process
N-acetylglucosamine metabolism
process
chitin metabolism
process
chitin catabolism
process
nitrogen compound metabolism
process
amine metabolism
process
physiological process
process
amino sugar metabolism
process
metabolism
"
|
| rdfs:label |
"2-(Acetylamino)-2-Deoxy-6-O-Methyl-Alpha-D-Allopyranose"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object