compound 3j [PMID: 2231594]   Click here for help

GtoPdb Ligand ID: 2979

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 113.87
Molecular weight 438.16
XLogP 3.95
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)CC(CP(=O)(OCc1c(cc(cc1c1ccc(c(c1)C)F)C)C(C)C)O)O
Isomeric SMILES OC(=O)C[C@@H](CP(=O)(OCc1c(cc(cc1c1ccc(c(c1)C)F)C)C(C)C)O)O
InChI InChI=1S/C22H28FO6P/c1-13(2)18-7-14(3)8-19(16-5-6-21(23)15(4)9-16)20(18)11-29-30(27,28)12-17(24)10-22(25)26/h5-9,13,17,24H,10-12H2,1-4H3,(H,25,26)(H,27,28)/t17-/m0/s1
InChI Key WHQUHTXULUACFD-KRWDZBQOSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3S)-4-({[2-(4-fluoro-3-methylphenyl)-4-methyl-6-(propan-2-yl)phenyl]methoxy}(hydroxy)phosphoryl)-3-hydroxybutanoic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL319318
GtoPdb PubChem SID 135649780
PubChem CID 44331788
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