GW0072   Click here for help

GtoPdb Ligand ID: 2695

Synonyms: GW 0072
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 19
Topological polar surface area 103.22
Molecular weight 614.32
XLogP 8.56
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCCC1SC(C(=O)N1CCCCc1ccc(cc1)C(=O)O)CC(=O)N(Cc1ccccc1)Cc1ccccc1
Isomeric SMILES CCCCCCC[C@@H]1S[C@H](C(=O)N1CCCCc1ccc(cc1)C(=O)O)CC(=O)N(Cc1ccccc1)Cc1ccccc1
InChI InChI=1S/C37H46N2O4S/c1-2-3-4-5-12-20-35-39(25-14-13-15-29-21-23-32(24-22-29)37(42)43)36(41)33(44-35)26-34(40)38(27-30-16-8-6-9-17-30)28-31-18-10-7-11-19-31/h6-11,16-19,21-24,33,35H,2-5,12-15,20,25-28H2,1H3,(H,42,43)/t33-,35-/m0/s1
InChI Key GHJJBEKMPCOSRH-LRHLLKFHSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[4-[(2S,5S)-5-[2-(bis(phenylmethyl)amino)-2-oxoethyl]-2-heptyl-4-oxo-1,3-thiazolidin-3-yl]butyl]benzoic acid
Synonyms Click here for help
GW 0072
Database Links Click here for help
CAS Registry No. 321557-86-2 (source: Scifinder)
GtoPdb PubChem SID 135651255
PubChem CID 449532
RCSB PDB Ligand 72, 072
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SynPHARM 6338 (in complex with Peroxisome proliferator-activated receptor-γ)