MRL20   Click here for help

GtoPdb Ligand ID: 6742

PDB Ligand
Compound class: Synthetic organic
Comment: This is compound 20 in [1]
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 86.99
Molecular weight 527.16
XLogP 6.11
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cc1)C(=O)n1c(C)c(c2c1ccc(c2)OC(F)(F)F)Cc1ccccc1OC(C(=O)O)C
Isomeric SMILES COc1ccc(cc1)C(=O)n1c(C)c(c2c1ccc(c2)OC(F)(F)F)Cc1ccccc1O[C@H](C(=O)O)C
InChI InChI=1S/C28H24F3NO6/c1-16-22(14-19-6-4-5-7-25(19)37-17(2)27(34)35)23-15-21(38-28(29,30)31)12-13-24(23)32(16)26(33)18-8-10-20(36-3)11-9-18/h4-13,15,17H,14H2,1-3H3,(H,34,35)/t17-/m0/s1
InChI Key BWTOBMCYVACNJZ-KRWDZBQOSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S)-2-[2-[[1-(4-methoxybenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL181937
GtoPdb PubChem SID 178103353
PubChem CID 10143056
RCSB PDB Ligand 240
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SynPHARM 78800 (in complex with Peroxisome proliferator-activated receptor-γ)