PGD2   Click here for help

GtoPdb Ligand ID: 1881

Synonyms: 11-dehydroprostaglandin F2-α | BRN 2170623 | prostaglandin D2
PDB Ligand
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 12
Topological polar surface area 94.83
Molecular weight 352.22
XLogP 2.9
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCC(C=CC1C(=O)CC(C1CC=CCCCC(=O)O)O)O
Isomeric SMILES CCCCC[C@@H](/C=C/[C@H]1C(=O)C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O
InChI InChI=1S/C20H32O5/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/h4,7,12-13,15-18,21-22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-/m0/s1
InChI Key BHMBVRSPMRCCGG-OUTUXVNYSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
Synonyms Click here for help
11-dehydroprostaglandin F2-α | BRN 2170623 | prostaglandin D2
Database Links Click here for help
CAS Registry No. 41598-07-6 (source: ChEBI)
ChEBI CHEBI:15555
ChEMBL Ligand CHEMBL1235252
GtoPdb PubChem SID 135651538
PubChem CID 448457
RCSB PDB Ligand PG2
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Search UniChem for chemical match using the InChIKey BHMBVRSPMRCCGG-OUTUXVNYSA-N
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Wikipedia Prostaglandin_D2