prostaglandin A2   Click here for help

GtoPdb Ligand ID: 6279

Synonyms: medullin | PGA2
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 4
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 74.6
Molecular weight 334.21
XLogP 3.82
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCC(C=CC1C=CC(=O)C1CC=CCCCC(=O)O)O
Isomeric SMILES CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O)O
InChI InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-18,21H,2-3,5-6,8-11H2,1H3,(H,23,24)/b7-4-,14-12+/t16-,17-,18+/m0/s1
InChI Key MYHXHCUNDDAEOZ-FOSBLDSVSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(Z)-7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxo-1-cyclopent-3-enyl]hept-5-enoic acid
Synonyms Click here for help
medullin | PGA2
Database Links Click here for help
CAS Registry No. 13345-50-1 (source: SciFinder)
ChEMBL Ligand CHEMBL1084643
GtoPdb PubChem SID 178102899
PubChem CID 5280880
RCSB PDB Ligand 8SU
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