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

GtoPdb Ligand ID: 2976

Compound class: Synthetic organic
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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 7
Topological polar surface area 104.64
Molecular weight 456.15
XLogP 5.15
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)CC(CP(=O)(C=CC1=C(c2ccc(cc2)F)c2c(C31CCCC3)cccc2)O)O
Isomeric SMILES OC(=O)C[C@@H](CP(=O)(/C=C/C1=C(c2ccc(cc2)F)c2c(C31CCCC3)cccc2)O)O
InChI InChI=1S/C25H26FO5P/c26-18-9-7-17(8-10-18)24-20-5-1-2-6-21(20)25(12-3-4-13-25)22(24)11-14-32(30,31)16-19(27)15-23(28)29/h1-2,5-11,14,19,27H,3-4,12-13,15-16H2,(H,28,29)(H,30,31)/b14-11+/t19-/m0/s1
InChI Key AOSODOHQJJPEAM-VUVZNRFTSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(3S)-4-{[(E)-2-[3'-(4-fluorophenyl)spiro[cyclopentane-1,1'-indene]-2'-yl]ethenyl](hydroxy)phosphoryl}-3-hydroxybutanoic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL329989
GtoPdb PubChem SID 135649782
PubChem CID 44331800
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