L-165041   Click here for help

GtoPdb Ligand ID: 2691

Synonyms: L165041
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 3
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 102.29
Molecular weight 402.17
XLogP 4.48
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCc1c(OCCCOc2ccc(cc2)OCC(=O)O)ccc(c1O)C(=O)C
Isomeric SMILES CCCc1c(OCCCOc2ccc(cc2)OCC(=O)O)ccc(c1O)C(=O)C
InChI InChI=1S/C22H26O7/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)28-13-4-12-27-16-6-8-17(9-7-16)29-14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25)
InChI Key HBBVCKCCQCQCTJ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid
Synonyms Click here for help
L165041
Database Links Click here for help
BindingDB Ligand 50085041
ChEBI CHEBI:353642
ChEMBL Ligand CHEMBL153057
DrugBank Ligand DB08078
GtoPdb PubChem SID 135650464
PubChem CID 6603901
RCSB PDB Ligand L41
Search Google for chemical match using the InChIKey HBBVCKCCQCQCTJ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone HBBVCKCCQCQCTJ
Search UniChem for chemical match using the InChIKey HBBVCKCCQCQCTJ-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone HBBVCKCCQCQCTJ
SynPHARM 6332 (in complex with Peroxisome proliferator-activated receptor-β/δ)
Wikipedia L-165041