SR12813   Click here for help

GtoPdb Ligand ID: 2763

Synonyms: SR 12813 | SR-12813
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 6
Hydrogen bond donors 1
Rotatable bonds 13
Topological polar surface area 110.91
Molecular weight 504.24
XLogP 5.18
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCOP(=O)(C(=Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)P(=O)(OCC)OCC)OCC
Isomeric SMILES CCOP(=O)(C(=Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)P(=O)(OCC)OCC)OCC
InChI InChI=1S/C24H42O7P2/c1-11-28-32(26,29-12-2)21(33(27,30-13-3)31-14-4)17-18-15-19(23(5,6)7)22(25)20(16-18)24(8,9)10/h15-17,25H,11-14H2,1-10H3
InChI Key YQLJDECYQDRSBI-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[2,2-bis(diethoxyphosphoryl)ethenyl]-2,6-ditert-butylphenol
Synonyms Click here for help
SR 12813 | SR-12813
Database Links Click here for help
CAS Registry No. 126411-39​-0
ChEMBL Ligand CHEMBL458767
DrugBank Ligand DB04466
GtoPdb PubChem SID 135651072
PubChem CID 446313
RCSB PDB Ligand SRL
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SynPHARM 6465 (in complex with Pregnane X receptor)

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Tocris
SR 12813
Cat. No. 2969