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- ChemComp-TXF: (Z)-4-(1-{4-[2-(DIMETHYLAMINO)ETHOXY]PHENYL}-5-HYDROXY-2-PHENYLPE... -

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Basic information

EntryDatabase: PDB chemical components / ID: TXF
NameName: (Z)-4-(1-{4-[2-(dimethylamino)ethoxy]phenyl}-5-hydroxy-2-phenylpent-1-enyl)phenol
Synonyms: GSK5182

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Chemical information

Composition
Formula: C27H31NO3 / Number of atoms: 62 / Formula weight: 417.54 / Formal charge: 0
Others

2ewp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TXF / Model coordinates PDB-ID: 2EWP
History
Create componentNov 16, 2005
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 10.04O(c1ccc(cc1)/C(c2ccc(O)cc2)=C(\c3ccccc3)CCCO)CCN(C)C
CACTVS 3.341CN(C)CCOc1ccc(cc1)C(=C(CCCO)c2ccccc2)c3ccc(O)cc3
OpenEye OEToolkits 1.5.0CN(C)CCOc1ccc(cc1)C(=C(CCCO)c2ccccc2)c3ccc(cc3)O

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SMILES CANONICAL

CACTVS 3.341CN(C)CCOc1ccc(cc1)C(=C(CCCO)\c2ccccc2)/c3ccc(O)cc3
OpenEye OEToolkits 1.5.0CN(C)CCOc1ccc(cc1)/C(=C(/CCCO)\c2ccccc2)/c3ccc(cc3)O

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InChI

InChI 1.03InChI=1S/C27H31NO3/c1-28(2)18-20-31-25-16-12-23(13-17-25)27(22-10-14-24(30)15-11-22)26(9-6-19-29)21-7-4-3-5-8-21/h3-5,7-8,10-17,29-30H,6,9,18-20H2,1-2H3/b27-26-

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InChIKey

InChI 1.03ZVSFNBNLNLXEFQ-RQZHXJHFSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-[(1Z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-5-hydroxy-2-phenylpent-1-en-1-yl]phenol
OpenEye OEToolkits 1.5.04-[(Z)-1-[4-(2-dimethylaminoethoxy)phenyl]-5-hydroxy-2-phenyl-pent-1-enyl]phenol

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PDB entries

Showing all 1 items

PDB-2ewp:
Crystal structure of Estrogen Related Receptor-3 (ERR-gamma) ligand binding domaind with tamoxifen analog GSK5182

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