PGD3   Click here for help

GtoPdb Ligand ID: 1908

Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 11
Topological polar surface area 94.83
Molecular weight 350.21
XLogP 2.39
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCC=CCC(C=CC1C(=O)CC(C1CC=CCCCC(=O)O)O)O
Isomeric SMILES CCC=CC[C@@H](C=C[C@H]1C(=O)C[C@@H]([C@@H]1CC=CCCCC(=O)O)O)O
InChI InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,24,25)/t15-,16+,17+,18-/m0/s1
InChI Key ANOICLBSJIMQTA-MLHJIOFPSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
7-[(1R,2R,5S)-5-hydroxy-2-[(3S)-3-hydroxyocta-1,5-dien-1-yl]-3-oxocyclopentyl]hept-5-enoic acid
Database Links Click here for help
Specialist databases
GPCRdb Ligand PGD3
Other databases
GtoPdb PubChem SID 135650811
PubChem CID 656745
Search Google for chemical match using the InChIKey ANOICLBSJIMQTA-MLHJIOFPSA-N
Search Google for chemicals with the same backbone ANOICLBSJIMQTA
UniChem Compound Search for chemical match using the InChIKey ANOICLBSJIMQTA-MLHJIOFPSA-N
UniChem Connectivity Search for chemical match using the InChIKey ANOICLBSJIMQTA-MLHJIOFPSA-N