Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04492"
| Predicate | Value (sorted: none) |
|---|---|
| owl:sameAs | |
| drugbank:description |
"
experimental
This compound belongs to the n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moeity in which the oxygen atom is replaced by an n-acyl group.
N-acyl-alpha-hexosamines
Organic Compounds
Organooxygen Compounds
Carbohydrates and Carbohydrate Conjugates
Amino Sugars
Hexoses
Sulfuric Acid Monoesters
Oxanes
Hemiacetals
Secondary Carboxylic Acid Amides
Secondary Alcohols
Polyamines
Primary Alcohols
Enolates
Carboxylic Acids
hexose monosaccharide
sulfuric acid monoester
oxane
sulfate-ester
monosaccharide
sulfuric acid derivative
carboxamide group
hemiacetal
secondary carboxylic acid amide
secondary alcohol
carboxylic acid derivative
polyamine
primary alcohol
carboxylic acid
ether
enolate
alcohol
amine
organonitrogen compound
logP
-2
ALOGPS
logS
-0.85
ALOGPS
Water Solubility
4.29e+01 g/l
ALOGPS
logP
-5
ChemAxon
IUPAC Name
[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid
ChemAxon
Traditional IUPAC Name
[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxidanesulfonic acid
ChemAxon
Molecular Weight
301.271
ChemAxon
Monoisotopic Weight
301.046751773
ChemAxon
SMILES
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](OS(O)(=O)=O)[C@@H]1O
ChemAxon
Molecular Formula
C8H15NO9S
ChemAxon
InChI
InChI=1S/C8H15NO9S/c1-3(11)9-5-6(12)7(18-19(14,15)16)4(2-10)17-8(5)13/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H,14,15,16)/t4-,5-,6-,7-,8-/m1/s1
ChemAxon
InChIKey
InChIKey=WHCJUIFHMJFEFZ-FMDGEEDCSA-N
ChemAxon
Polar Surface Area (PSA)
162.62
ChemAxon
Refractivity
57.02
ChemAxon
Polarizability
26.09
ChemAxon
Rotatable Bond Count
4
ChemAxon
H Bond Acceptor Count
8
ChemAxon
H Bond Donor Count
5
ChemAxon
pKa (strongest acidic)
-1.9
ChemAxon
pKa (strongest basic)
-0.75
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
440173
PubChem Substance
46509148
PDB
NGK
BE0001329
Chondroitinase-B
Pedobacter heparinus (strain ATCC 13125 / DSM 2366 / NCIB 9290)
# 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
Chondroitinase-B
Cleaves the glycosaminoglycan, dermatan sulfate
cslB
None
8.94
56323.0
Pedobacter heparinus (strain ATCC 13125 / DSM 2366 / NCIB 9290)
GenBank Gene Database
U27584
GenBank Protein Database
1002527
UniProtKB
Q46079
UniProt Accession
CSLB_PEDHD
Chondroitin B eliminase
Chondroitin B lyase
Chondroitin sulfate B lyase
Chondroitinase B precursor
EC 4.2.2.19
>Chondroitinase B precursor
MKMLNKLAGYLLPIMVLLNVAPCLGQVVASNETLYQVVKEVKPGGLVQIADGTYKDVQLI
VSNSGKSGLPITIKALNPGKVFFTGDAKVELRGEHLILEGIWFKDGNRAIQAWKSHGPGL
VAIYGSYNRITACVFDCFDEANSAYITTSLTEDGKVPQHCRIDHCSFTDKITFDQVINLN
NTARAIKDGSVGGPGMYHRVDHCFFSNPQKPGNAGGGIRIGYYRNDIGRCLVDSNLFMRQ
DSEAEIITSKSQENVYYGNTYLNCQGTMNFRHGDHQVAINNFYIGNDQRFGYGGMFVWGS
RHVIACNYFELSETIKSRGNAALYLNPGAMASEHALAFDMLIANNAFINVNGYAIHFNPL
DERRKEYCAANRLKFETPHQLMLKGNLFFKDKPYVYPFFKDDYFIAGKNSWTGNVALGVE
KGIPVNISANRSAYKPVKIKDIQPIEGIALDLNALISKGITGKPLSWDEVRPYWLKEMPG
TYALTARLSADRAAKFKAVIKRNKEH
>1521 bp
ATGAAGATGCTGAATAAACTAGCCGGATACTTATTGCCGATCATGGTGCTGCTGAATGTG
GCACCATGCTTAGGTCAGGTTGTTGCTTCAAATGAAACTTTATACCAGGTTGTAAAGGAG
GTAAAACCCGGTGGTCTGGTACAGATTGCCGATGGGACTTATAAAGATGTTCAGCTGATT
GTCAGCAATTCAGGAAAATCTGGTTTGCCCATCACTATTAAAGCCCTGAACCCGGGTAAG
GTTTTTTTTACCGGAGATGCTAAAGTAGAGCTGAGGGGCGAGCACCTGATACTGGAAGGC
ATCTGGTTTAAAGACGGGAACAGAGCTATTCAGGCATGGAAATCACATGGACCCGGATTG
GTGGCTATATATGGTAGCTATAACCGCATTACCGCATGTGTATTTGATTGTTTTGATGAA
GCCAATTCTGCTTACATTACTACTTCGCTTACCGAAGACGGAAAGGTACCTCAACATTGC
CGCATAGACCATTGCAGTTTTACCGATAAGATCACTTTTGACCAGGTAATTAACCTGAAC
AATACAGCCAGAGCTATTAAAGACGGTTCGGTGGGAGGACCGGGGATGTACCATCGTGTT
GATCACTGTTTTTTTTCCAATCCGCAAAAACCGGGTAATGCCGGAGGGGGAATCAGGATT
GGCTATTACCGTAATGATATAGGCCGTTGTCTGGTAGACTCTAACCTGTTTATGCGTCAG
GATTCGGAAGCAGAGATCATCACCAGCAAATCGCAGGAAAATGTTTATTATGGTAATACT
TACCTGAATTGCCAGGGCACCATGAACTTTCGTCACGGTGATCATCAGGTGGCCATTAAC
AATTTTTATATAGGCAATGACCAGCGATTTGGATACGGGGGAATGTTTGTTTGGGGAAGC
AGGCATGTCATAGCCTGTAATTATTTTGAGCTGTCCGAAACCATAAAGTCGAGGGGGAAC
GCCGCATTGTATTTAAACCCCGGTGCTATGGCTTCGGAGCATGCTCTTGCTTTCGATATG
TTGATAGCCAACAACGCTTTCATCAATGTAAATGGGTATGCCATCCATTTTAATCCATTG
GATGAGCGCAGAAAAGAATATTGTGCAGCCAATAGGCTTAAGTTCGAAACCCCGCACCAG
CTAATGTTAAAAGGCAATCTTTTCTTTAAGGATAAACCTTATGTTTACCCATTTTTTAAA
GATGATTATTTTATAGCAGGGAAAAATAGCTGGACTGGTAATGTAGCCTTAGGTGTGGAA
AAGGGAATCCCTGTTAACATTTCGGCCAATAGGTCTGCCTATAAGCCGGTAAAAATTAAA
GATATCCAGCCCATAGAAGGAATCGCTCTTGATCTCAATGCGCTGATCAGCAAAGGCATT
ACAGGAAAGCCCCTTAGCTGGGATGAAGTAAGGCCCTACTGGTTAAAAGAAATGCCCGGG
ACGTATGCTTTAACGGCCAGGCTTTCTGCAGATAGGGCTGCAAAGTTTAAAGCCGTAATT
AAAAGAAATAAAGAGCACTGA
"
|
| rdfs:label |
"2-(Acetylamino)-2-Deoxy-4-O-Sulfo-Alpha-D-Galactopyranose"
|
| rdf:type |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object