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- ChemComp-9XY: Endoxifen -

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Basic information

EntryDatabase: PDB chemical components / ID: 9XY
NameName: Endoxifen
Synonyms: 4-[(1Z)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol

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Chemical information

Composition
Formula: C25H27NO2 / Number of atoms: 55 / Formula weight: 373.487 / Formal charge: 0
Others

5w9d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9XY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5W9D
History
Create componentJun 26, 2017
Initial releaseOct 11, 2017
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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 12.01CNCCOc1ccc(cc1)\C(=C(\CC)c2ccccc2)c3ccc(cc3)O
CACTVS 3.385CCC(c1ccccc1)=C(c2ccc(O)cc2)c3ccc(OCCNC)cc3
OpenEye OEToolkits 2.0.6CCC(=C(c1ccc(cc1)O)c2ccc(cc2)OCCNC)c3ccccc3

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SMILES CANONICAL

CACTVS 3.385CC/C(c1ccccc1)=C(c2ccc(O)cc2)/c3ccc(OCCNC)cc3
OpenEye OEToolkits 2.0.6CC/C(=C(\c1ccc(cc1)O)/c2ccc(cc2)OCCNC)/c3ccccc3

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InChI

InChI 1.03InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24-

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InChIKey

InChI 1.03MHJBZVSGOZTKRH-IZHYLOQSSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(1Z)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol
OpenEye OEToolkits 2.0.64-[(~{Z})-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenyl-but-1-enyl]phenol

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PDB entries

Showing all 2 items

PDB-5w9d:
Estrogen Receptor Alpha Ligand Binding Domain C381S, C417S, C530S Mutant in Complex with Endoxifen

PDB-6sxe:
Crystal Structure of the Voltage-Gated Sodium Channel NavMs (F208L) in complex with Endoxifen (2.6 Angstrom resolution)

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