Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB04182"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(S)-2-Amino-4-[(2s,3r)-2,3,5-Trihydroxy-4-Oxo-Pentyl]Mercapto-Butyric Acid"
|
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
Alpha Amino Acids and Derivatives
Organic Compounds
Organic Acids and Derivatives
Carboxylic Acids and Derivatives
Amino Acids, Peptides, and Analogues
Amino Fatty Acids
Acyloins
Secondary Alcohols
1,2-Diols
Ketones
Thioethers
Enolates
Carboxylic Acids
Primary Alcohols
Polyamines
Aldehydes
Monoalkylamines
acyloin
ketone
1,2-diol
secondary alcohol
polyol
thioether
polyamine
carboxylic acid
primary alcohol
enolate
amine
primary amine
alcohol
primary aliphatic amine
carbonyl group
aldehyde
organonitrogen compound
logP
-2.6
ALOGPS
logS
-1.1
ALOGPS
Water Solubility
2.13e+01 g/l
ALOGPS
logP
-4.6
ChemAxon
IUPAC Name
(2S)-2-amino-4-{[(2R,3S)-2,3,5-trihydroxy-4-oxopentyl]sulfanyl}butanoic acid
ChemAxon
Traditional IUPAC Name
(2S)-2-amino-4-{[(2R,3S)-2,3,5-trihydroxy-4-oxopentyl]sulfanyl}butanoic acid
ChemAxon
Molecular Weight
267.299
ChemAxon
Monoisotopic Weight
267.077657971
ChemAxon
SMILES
N[C@@H](CCSC[C@H](O)[C@H](O)C(=O)CO)C(O)=O
ChemAxon
Molecular Formula
C9H17NO6S
ChemAxon
InChI
InChI=1S/C9H17NO6S/c10-5(9(15)16)1-2-17-4-7(13)8(14)6(12)3-11/h5,7-8,11,13-14H,1-4,10H2,(H,15,16)/t5-,7-,8+/m0/s1
ChemAxon
InChIKey
InChIKey=QFXXRJSDEMCBPH-APQOSEDMSA-N
ChemAxon
Polar Surface Area (PSA)
141.08
ChemAxon
Refractivity
61.13
ChemAxon
Polarizability
26.56
ChemAxon
Rotatable Bond Count
9
ChemAxon
H Bond Acceptor Count
7
ChemAxon
H Bond Donor Count
5
ChemAxon
pKa (strongest acidic)
1.87
ChemAxon
pKa (strongest basic)
9.3
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
0
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
46936914
PubChem Substance
46508110
PDB
KRI
BE0001497
S-ribosylhomocysteine lyase
Bacillus subtilis (strain 168)
# 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
S-ribosylhomocysteine lyase
Signal transduction mechanisms
Involved in the synthesis of autoinducer 2 (AI-2) which is secreted by bacteria and is used to communicate both the cell density and the metabolic potential of the environment. The regulation of gene expression in response to changes in cell density is called quorum sensing. Catalyzes the transformation of S-ribosylhomocysteine (RHC) to homocysteine (HC) and 4,5- dihydroxy-2,3-pentadione (DPD)
luxS
None
5.25
17714.0
Bacillus subtilis (strain 168)
GenBank Gene Database
AF008220
GenBank Protein Database
2293157
UniProtKB
O34667
UniProt Accession
LUXS_BACSU
AI-2 synthesis protein
Autoinducer-2 production protein luxS
EC 4.4.1.21
>S-ribosylhomocysteine lyase
MPSVESFELDHNAVVAPYVRHCGVHKVGTDGVVNKFDIRFCQPNKQAMKPDTIHTLEHLL
AFTIRSHAEKYDHFDIIDISPMGCQTGYYLVVSGEPTSAEIVDLLEDTMKEAVEITEIPA
ANEKQCGQAKLHDLEGAKRLMRFWLSQDKEELLKVFG
>474 bp
ATGCCTTCAGTAGAAAGTTTTGAGCTTGATCATAATGCGGTTGTTGCTCCATATGTAAGA
CATTGCGGCGTGCATAAAGTGGGAACAGACGGCGTTGTAAATAAATTTGACATTCGTTTT
TGCCAGCCAAATAAACAGGCGATGAAGCCTGACACCATTCACACACTCGAGCATTTGCTC
GCGTTTACGATTCGTTCTCACGCTGAGAAATACGATCATTTTGATATCATTGATATTTCT
CCAATGGGCTGCCAGACAGGCTATTATCTAGTTGTGAGCGGAGAGCCGACATCAGCGGAA
ATCGTTGATCTGCTTGAAGACACAATGAAGGAAGCGGTAGAGATTACAGAAATACCTGCT
GCGAATGAAAAGCAGTGCGGCCAAGCGAAGCTTCATGATCTGGAAGGCGCTAAACGTTTA
ATGCGTTTCTGGCTTTCACAGGATAAAGAAGAATTGCTAAAAGTATTTGGCTAA
PF02664
LuxS
process
regulation of transcription
process
regulation of transcription, DNA-dependent
process
regulation of transcription by pheromones
process
quorum sensing
process
regulation of biological process
process
regulation of physiological process
process
regulation of metabolism
process
regulation of cellular metabolism
process
regulation of nucleobase, nucleoside, nucleotide and nucleic acid metabolism
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines/drugbank_small.nt
The resource does not appear as an object