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- ChemComp-SRL: [2-(3,5-DI-TERT-BUTYL-4-HYDROXY-PHENYL)-1-(DIETHOXY-PHOSPHORYL)-V... -

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Basic information

EntryDatabase: PDB chemical components / ID: SRL
NameName: [2-(3,5-di-tert-butyl-4-hydroxy-phenyl)-1-(diethoxy-phosphoryl)-vinyl]-phosphonic acid diethlyl ester
Synonyms: SR12813

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Chemical information

Composition
Formula: C24H42O7P2 / Number of atoms: 75 / Formula weight: 504.534 / Formal charge: 0
Others

1nrl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SRL / Model coordinates PDB-ID: 1NRL
History
Create componentMay 22, 2001
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / KEGG_Ligand / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=P(OCC)(OCC)/C(=C\c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)P(=O)(OCC)OCC
CACTVS 3.341CCO[P](=O)(OCC)C(=Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)[P](=O)(OCC)OCC
OpenEye OEToolkits 1.5.0CCOP(=O)(C(=Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)P(=O)(OCC)OCC)OCC

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SMILES CANONICAL

CACTVS 3.341CCO[P](=O)(OCC)C(=Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)[P](=O)(OCC)OCC
OpenEye OEToolkits 1.5.0CCOP(=O)(C(=Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)P(=O)(OCC)OCC)OCC

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03YQLJDECYQDRSBI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04tetraethyl [2-(3,5-di-tert-butyl-4-hydroxyphenyl)ethene-1,1-diyl]bis(phosphonate)
OpenEye OEToolkits 1.5.04-[2,2-bis(diethoxyphosphoryl)ethenyl]-2,6-ditert-butyl-phenol

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PDB entries

Showing all 6 items

PDB-1ilh:
Crystal Structure of Human Pregnane X Receptor Ligand Binding Domain Bound to SR12813

PDB-1nrl:
Crystal Structure of the human PXR-LBD in complex with an SRC-1 coactivator peptide and SR12813

PDB-3hvl:
Tethered PXR-LBD/SRC-1p complexed with SR-12813

PDB-4j5x:
Crystal Structure of the SR12813-bound PXR/RXRalpha LBD Heterotetramer Complex

PDB-9fzi:
A new crystal structure of the hPXR-LBD in fusion with an SRC1 co-activator peptide and in complex with SR12813 (P212121 form)

PDB-9fzj:
A new crystal structure of the hPXR-LBD in complex with SR12813 (P43212 form)

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