Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03163"
| Predicate | Value (sorted: none) |
|---|---|
| drugbank:description |
"
experimental
This compound belongs to the sulfonic acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R ≠H).
Sulfonic Acids
Organic Compounds
Organic Acids and Derivatives
Sulfonic Acids and Derivatives
Sulfonic Acids
Organic Sulfites
Sulfonyls
Ketones
Polyamines
Thioethers
Enolates
ketone
thioether
enolate
polyamine
carbonyl group
logP
-1.4
ALOGPS
logS
-0.92
ALOGPS
Water Solubility
2.39e+01 g/l
ALOGPS
logP
-0.52
ChemAxon
IUPAC Name
2-[(2-oxopropyl)sulfanyl]ethane-1-sulfonic acid
ChemAxon
Traditional IUPAC Name
2-oxopropyl-CoM
ChemAxon
Molecular Weight
198.26
ChemAxon
Monoisotopic Weight
198.002050188
ChemAxon
SMILES
CC(=O)CSCCS(O)(=O)=O
ChemAxon
Molecular Formula
C5H10O4S2
ChemAxon
InChI
InChI=1S/C5H10O4S2/c1-5(6)4-10-2-3-11(7,8)9/h2-4H2,1H3,(H,7,8,9)
ChemAxon
InChIKey
InChIKey=CRNXHFXAXBWIRH-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
71.44
ChemAxon
Refractivity
43.56
ChemAxon
Polarizability
18.73
ChemAxon
Rotatable Bond Count
5
ChemAxon
H Bond Acceptor Count
4
ChemAxon
H Bond Donor Count
1
ChemAxon
pKa (strongest acidic)
-1
ChemAxon
pKa (strongest basic)
-7.5
ChemAxon
Physiological Charge
-1
ChemAxon
Number of Rings
0
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
PubChem Compound
443231
PubChem Substance
46505444
PDB
KPC
BE0001784
2-oxopropyl-CoM reductase, carboxylating
Xanthobacter autotrophicus (strain ATCC BAA-1158 / Py2)
# 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
2-oxopropyl-CoM reductase, carboxylating
Energy production and conversion
Catalyzes the reductive cleavage of the thioether linkage of 2-ketopropyl-coenzyme M, and the subsequent carboxylation of the ketopropyl cleavage product, yielding the products acetoacetate and free coenzyme M
xecC
None
5.9
57348.0
Xanthobacter autotrophicus (strain ATCC BAA-1158 / Py2)
GenBank Gene Database
X79863
GenBank Protein Database
929914
UniProtKB
Q56839
UniProt Accession
XECC_XANP2
2-KPCC
Aliphatic epoxide carboxylation component II
EC 1.8.1.5
NADPH:2- ketopropyl-CoM carboxylase/oxidoreductase
>2-oxopropyl-CoM reductase, carboxylating
MKVWNARNDHLTINQWATRIDEILEAPDGGEVIYNVDENDPREYDAIFIGGGAAGRFGSA
YLRAMGGRQLIVDRWPFLGGSCPHNACVPHHLFSDCAAELMLARTFSGQYWFPDMTEKVV
GIKEVVDLFRAGRNGPHGIMNFQSKEQLNLEYILNCPAKVIDNHTVEAAGKVFKAKNLIL
AVGAGPGTLDVPGVNAKGVFDHATLVEELDYEPGSTVVVVGGSKTAVEYGCFFNATGRRT
VMLVRTEPLKLIKDNETRAYVLDRMKEQGMEIISGSNVTRIEEDANGRVQAVVAMTPNGE
MRIETDFVFLGLGEQPRSAELAKILGLDLGPKGEVLVNEYLQTSVPNVYAVGDLIGGPME
MFKARKSGCYAARNVMGEKISYTPKNYPDFLHTHYEVSFLGMGEEEARAAGHEIVTIKMP
PDTENGLNVALPASDRTMLYAFGKGTAHMSGFQKIVIDAKTRKVLGAHHVGYGAKDAFQY
LNVLIKQGLTVDELGDMDELFLNPTHFIQLSRLRAGSKNLVSL
>1572 bp
GTGAAAGTCTGGAACGCCCGAAACGACCATCTCACCATCAATCAATGGGCCACGCGGATC
GATGAGATCCTCGAGGCGCCCGATGGCGGAGAGGTCATCTACAACGTGGACGAGAACGAT
CCACGCGAATACGACGCCATCTTCATCGGCGGCGGCGCCGCCGGGCGCTTCGGCTCGGCC
TATCTGCGCGCCATGGGCGGCCGGCAGCTCATCGTCGACCGCTGGCCGTTCCTGGGCGGC
TCGTGCCCGCACAATGCGTGCGTGCCGCACCATCTGTTCTCCGACTGCGCGGCCGAGCTG
ATGCTCGCGCGCACCTTCTCGGGCCAGTACTGGTTCCCGGACATGACCGAGAAGGTGGTC
GGCATCAAGGAGGTGGTCGATCTGTTCCGCGCCGGGCGCAACGGCCCGCACGGCATCATG
AACTTCCAGTCCAAGGAACAGCTCAACCTCGAATACATCCTCAACTGCCCGGCCAAGGTG
ATCGATAATCACACCGTCGAGGCGGCCGGCAAGGTGTTCAAGGCCAAGAACCTGATCCTC
GCGGTGGGCGCGGGGCCGGGCACGCTCGACGTGCCGGGCGTCAACGCCAAGGGCGTCTTC
GACCACGCGACGCTGGTGGAGGAGCTCGACTACGAGCCCGGCAGCACCGTGGTCGTGGTG
GGCGGCTCGAAGACCGCGGTCGAATATGGCTGCTTCTTCAACGCCACCGGCCGGCGCACC
GTGATGCTGGTGCGCACCGAGCCGCTCAAGCTCATCAAGGACAACGAGACCCGCGCCTAC
GTGCTCGACCGCATGAAGGAGCAGGGCATGGAGATCATCTCCGGCTCCAACGTCACGCGC
ATCGAGGAGGACGCCAACGGCCGCGTTCAGGCGGTGGTGGCCATGACGCCCAACGGCGAG
ATGCGCATCGAGACCGACTTCGTCTTCCTCGGCCTCGGCGAGCAGCCCCGCTCGGCGGAG
CTGGCGAAGATCCTGGGCCTCGATCTCGGCCCCAAGGGCGAGGTGCTGGTCAACGAATAT
CTTCAGACCAGCGTGCCCAACGTCTACGCGGTGGGCGACCTCATCGGCGGGCCCATGGAG
ATGTTCAAGGCCCGCAAGTCCGGCTGCTATGCCGCGCGCAACGTCATGGGCGAGAAGATC
TCCTACACGCCCAAGAATTATCCCGACTTCCTGCACACCCATTACGAGGTCAGCTTCCTC
GGCATGGGCGAGGAGGAAGCCCGCGCGGCGGGGCACGAGATCGTCACCATCAAGATGCCG
CCGGACACGGAGAACGGCCTCAACGTGGCGCTGCCGGCCTCCGACCGCACCATGCTCTAC
GCCTTCGGCAAGGGCACGGCCCACATGTCGGGCTTCCAGAAGATCGTCATCGACGCCAAG
ACCCGCAAGGTGCTCGGCGCCCATCACGTGGGCTATGGCGCGAAGGACGCGTTCCAATAC
CTGAACGTGCTCATCAAGCAGGGGCTCACCGTCGACGAACTGGGGGACATGGACGAATTG
TTCCTCAATCCGACCCACTTCATCCAGCTCTCGCGCCTGCGCGCGGGCTCGAAGAATCTG
GTGAGCCTGTGA
PF00070
Pyr_redox
PF07992
Pyr_redox_2
PF02852
Pyr_redox_dim
component
cell
component
intracellular
component
cytoplasm
function
disulfide oxidoreductase activity
function
catalytic activity
function
oxidoreductase activity
process
electron transport
process
physiological process
process
metabolism
process
cellular metabolism
process
generation of precursor metabolites and energy
"
|
| rdf:type | |
| owl:sameAs | |
| rdfs:label |
"(2-[2-Ketopropylthio]Ethanesulfonate"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object