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- ChemComp-TAX: (Z)-2-[4-(1,2)-DIPHENYL-1-BUTENYL)-PHENOXY]-N,N-DIMETHYLETHANAMINIUM -

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Basic information

EntryDatabase: PDB chemical components / ID: TAX
NameName: (Z)-2-[4-(1,2)-diphenyl-1-butenyl)-phenoxy]-N,N-dimethylethanaminium
Synonyms: CIS FORM OF TAMOXIFEN

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Chemical information

Composition
Formula: C26H30NO / Number of atoms: 58 / Formula weight: 372.523 / Formal charge: 1
Others

1fj5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: TAX / Model coordinates PDB-ID: 1FJ5
History
Create componentAug 14, 2000
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(c2ccccc2)=C(\c3ccccc3)CC)CC[NH+](C)C
CACTVS 3.341CCC(c1ccccc1)=C(c2ccccc2)c3ccc(OCC[NH+](C)C)cc3
OpenEye OEToolkits 1.5.0CCC(=C(c1ccccc1)c2ccc(cc2)OCC[NH+](C)C)c3ccccc3

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SMILES CANONICAL

CACTVS 3.341CC\C(c1ccccc1)=C(c2ccccc2)/c3ccc(OCC[NH+](C)C)cc3
OpenEye OEToolkits 1.5.0CC/C(=C(/c1ccccc1)\c2ccc(cc2)OCC[NH+](C)C)/c3ccccc3

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InChI

InChI 1.03InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/p+1/b26-25+

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InChIKey

InChI 1.03NKANXQFJJICGDU-OCEACIFDSA-O

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SYSTEMATIC NAME

ACDLabs 10.042-{4-[(1E)-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanaminium
OpenEye OEToolkits 1.5.02-[4-[(E)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-dimethyl-azanium

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PDB entries

Showing all 1 items

PDB-1fj5:
TAMOXIFEN-DNA ADDUCT

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