compound 29 [PMID: 15686906]   Click here for help

GtoPdb Ligand ID: 2995

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 3
Rotatable bonds 9
Topological polar surface area 82.69
Molecular weight 455.19
XLogP 5.1
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(CC(C=Cn1c(cc(c1c1ccc(cc1)F)c1ccc(cc1)F)C(C)C)O)CC(=O)O
Isomeric SMILES O[C@H](C[C@@H](/C=C/n1c(cc(c1c1ccc(cc1)F)c1ccc(cc1)F)C(C)C)O)CC(=O)O
InChI InChI=1S/C26H27F2NO4/c1-16(2)24-15-23(17-3-7-19(27)8-4-17)26(18-5-9-20(28)10-6-18)29(24)12-11-21(30)13-22(31)14-25(32)33/h3-12,15-16,21-22,30-31H,13-14H2,1-2H3,(H,32,33)/b12-11+/t21-,22-/m1/s1
InChI Key NRLBNECCSXRCMS-CXYUPCIPSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3R,5S,6E)-7-[2,3-bis(4-fluorophenyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyhept-6-enoic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL1161644
GtoPdb PubChem SID 135649758
PubChem CID 44392476
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UniChem Connectivity Search for chemical match using the InChIKey NRLBNECCSXRCMS-CXYUPCIPSA-N