compound 2 [Dreyer et al., 1991]   Click here for help

GtoPdb Ligand ID: 7991

Compound class: Synthetic organic
Comment: This ligand is referred to as compound 2 in the reference Dreyer et al., 1991 [1], for which no PMID is available.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 86.99
Molecular weight 412.08
XLogP 3.86
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(CC(CC(=O)O)O)CCc1c(Cl)cc(cc1OCc1ccccc1)Cl
Isomeric SMILES O[C@@H](C[C@H](CC(=O)O)O)CCc1c(Cl)cc(cc1OCc1ccccc1)Cl
InChI InChI=1S/C20H22Cl2O5/c21-14-8-18(22)17(7-6-15(23)10-16(24)11-20(25)26)19(9-14)27-12-13-4-2-1-3-5-13/h1-5,8-9,15-16,23-24H,6-7,10-12H2,(H,25,26)/t15-,16-/m1/s1
InChI Key VWKZOIOUHUHQKZ-HZPDHXFCSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3R,5R)-7-(2,4-dichloro-6-phenylmethoxyphenyl)-3,5-dihydroxyheptanoic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL39312
GtoPdb PubChem SID 249565672
PubChem CID 44285668
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UniChem Compound Search for chemical match using the InChIKey VWKZOIOUHUHQKZ-HZPDHXFCSA-N
UniChem Connectivity Search for chemical match using the InChIKey VWKZOIOUHUHQKZ-HZPDHXFCSA-N