Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB01925"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"2'-Chloro-Biphenyl-2,3-Diol"
|
| rdf:type | |
| ns1:description |
"
experimental
This compound belongs to the chlorinated biphenyls. These are organic compounds containing at least one chlorine atom attached to either benzene ring of the biphenyl moeity.
Chlorinated Biphenyls
Organic Compounds
Benzenoids
Benzene and Substituted Derivatives
Biphenyls and Derivatives
Catechols
Chlorobenzenes
Aryl Chlorides
Enols
Polyamines
Organochlorides
1,2-diphenol
phenol derivative
chlorobenzene
aryl halide
aryl chloride
enol
polyamine
organochloride
organohalogen
logP
3.23
ALOGPS
logS
-3.3
ALOGPS
Water Solubility
1.05e-01 g/l
ALOGPS
logP
3.62
ChemAxon
IUPAC Name
3-(2-chlorophenyl)benzene-1,2-diol
ChemAxon
Traditional IUPAC Name
3-(2-chlorophenyl)benzene-1,2-diol
ChemAxon
Molecular Weight
220.652
ChemAxon
Monoisotopic Weight
220.029107239
ChemAxon
SMILES
OC1=CC=CC(=C1O)C1=C(Cl)C=CC=C1
ChemAxon
Molecular Formula
C12H9ClO2
ChemAxon
InChI
InChI=1S/C12H9ClO2/c13-10-6-2-1-4-8(10)9-5-3-7-11(14)12(9)15/h1-7,14-15H
ChemAxon
InChIKey
InChIKey=SNGROCQMAKYWRE-UHFFFAOYSA-N
ChemAxon
Polar Surface Area (PSA)
40.46
ChemAxon
Refractivity
59.96
ChemAxon
Polarizability
21.64
ChemAxon
Rotatable Bond Count
1
ChemAxon
H Bond Acceptor Count
2
ChemAxon
H Bond Donor Count
2
ChemAxon
pKa (strongest acidic)
9.03
ChemAxon
pKa (strongest basic)
-6.3
ChemAxon
Physiological Charge
0
ChemAxon
Number of Rings
2
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
ChEBI
32919
PubChem Compound
178518
PubChem Substance
46508203
ChemSpider
155393
PDB
BP3
BE0001308
Biphenyl-2,3-diol 1,2-dioxygenase
Burkholderia xenovorans (strain LB400)
# 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
# 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
Biphenyl-2,3-diol 1,2-dioxygenase
Amino acid transport and metabolism
Shows a preference for catechols with groups immediately adjacent to the hydroxyl substituents
bphC
None
5.99
32471.0
Burkholderia xenovorans (strain LB400)
GenBank Gene Database
X66122
GenBank Protein Database
397884
UniProtKB
P47228
UniProt Accession
BPHC_BURXL
2,3-dihydroxybiphenyl dioxygenase
23OHBP oxygenase
DHBD
EC 1.13.11.39
>Biphenyl-2,3-diol 1,2-dioxygenase
MSIRSLGYMGFAVSDVAAWRSFLTQKLGLMEAGTTDNGDLFRIDSRAWRIAVQQGEVDDL
AFAGYEVADAAGLAQMADKLKQAGIAVTTGDASLARRRGVTGLITFADPFGLPLEIYYGA
SEVFEKPFLPGAAVSGFLTGEQGLGHFVRCVPDSDKALAFYTDVLGFQLSDVIDMKMGPD
VTVPAYFLHCNERHHTLAIAAFPLPKRIHHFMLEVASLDDVGFAFDRVDADGLITSTLGR
HTNDHMVSFYASTPSGVEVEYGWSARTVDRSWVVVRHDSPSMWGHKSVRDKAAARNKA
>897 bp
ATGAGCATCAGAAGTTTGGGATACATGGGGTTTGCGGTCAGCGACGTAGCTGCTTGGCGT
TCGTTTCTGACGCAGAAACTGGGCTTGATGGAAGCGGGCACGACCGACAACGGCGACCTG
TTCCGCATCGATTCGAGAGCCTGGCGGATCGCCGTTCAGCAGGGCGAGGTTGACGATCTG
GCCTTTGCCGGCTACGAGGTGGCCGATGCGGCAGGGCTGGCGCAGATGGCTGACAAGCTC
AAACAGGCCGGTATCGCAGTCACCACCGGCGATGCCTCATTGGCCAGGCGCCGCGGGGTG
ACCGGATTGATCACCTTTGCCGACCCGTTTGGCCTGCCGTTGGAAATTTACTATGGCGCC
AGCGAGGTGTTCGAAAAACCGTTCCTGCCTGGTGCGGCCGTGTCGGGTTTCCTGACCGGC
GAGCAAGGGCTGGGGCATTTCGTGCGCTGCGTTCCGGATTCGGACAAGGCGCTGGCGTTT
TATACCGACGTGCTCGGCTTCCAGTTGTCTGACGTCATCGACATGAAAATGGGGCCGGAC
GTGACGGTTCCTGCGTACTTCCTGCACTGCAACGAACGCCACCACACCCTGGCAATTGCG
GCATTCCCGCTGCCAAAACGCATTCATCACTTCATGCTCGAAGTCGCCTCGCTCGATGAC
GTCGGCTTTGCATTTGATCGGGTTGACGCGGACGGCTTGATCACCTCCACGCTGGGGCGC
CACACCAATGACCACATGGTGTCGTTCTATGCCTCGACCCCGTCCGGAGTAGAGGTCGAG
TATGGCTGGAGTGCCCGTACCGTTGACCGCTCCTGGGTTGTGGTGAGGCACGACAGTCCG
AGCATGTGGGGCCACAAGTCTGTGCGCGACAAAGCAGCTGCGCGCAACAAAGCATGA
PF00903
Glyoxalase
function
catalytic activity
function
ion binding
function
cation binding
function
transition metal ion binding
function
iron ion binding
function
ferrous iron binding
function
binding
process
metabolism
process
cellular metabolism
process
aromatic compound metabolism
process
physiological process
"
|
| 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