compound 2d [PMID: 2153213]   Click here for help

GtoPdb Ligand ID: 3003

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 9
Topological polar surface area 85.52
Molecular weight 376.19
XLogP 2.7
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(CC(CC(=O)[O-])O)CCc1c(C)n(cc1c1ccc(cc1)F)C(C)C
Isomeric SMILES O[C@@H](C[C@H](CC(=O)[O-])O)CCc1c(C)n(cc1c1ccc(cc1)F)C(C)C
InChI InChI=1S/C21H28FNO4/c1-13(2)23-12-20(15-4-6-16(22)7-5-15)19(14(23)3)9-8-17(24)10-18(25)11-21(26)27/h4-7,12-13,17-18,24-25H,8-11H2,1-3H3,(H,26,27)/p-1/t17-,18-/m1/s1
InChI Key LJBGBXVAGFAMLZ-QZTJIDSGSA-M
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3R,5R)-7-[4-(4-fluorophenyl)-2-methyl-1-(propan-2-yl)-1H-pyrrol-3-yl]-3,5-dihydroxyheptanoate
Database Links Click here for help
ChEMBL Ligand CHEMBL163277
GtoPdb PubChem SID 135649752
PubChem CID 56947027
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UniChem Connectivity Search for chemical match using the InChIKey LJBGBXVAGFAMLZ-QZTJIDSGSA-M