Chemical Components in the PDB

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TAX : Summary

Code

TAX

One-letter code

X

Molecule name

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

Synonyms

CIS FORM OF TAMOXIFEN

Systematic names

ProgramVersionName
ACDLabs 10.04 2-{4-[(1E)-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethanaminium
OpenEye OEToolkits 1.5.0 2-[4-[(E)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-dimethyl-azanium

Formula

C26 H30 N O

Formal charge

1

Molecular weight

372.523 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O(c1ccc(cc1)\C(c2ccccc2)=C(\c3ccccc3)CC)CC[NH+](C)C
SMILES CACTVS 3.341 CCC(c1ccccc1)=C(c2ccccc2)c3ccc(OCC[NH+](C)C)cc3
SMILES OpenEye OEToolkits 1.5.0 CCC(=C(c1ccccc1)c2ccc(cc2)OCC[NH+](C)C)c3ccccc3
Canonical SMILES CACTVS 3.341 CC\C(c1ccccc1)=C(c2ccccc2)/c3ccc(OCC[NH+](C)C)cc3
Canonical SMILES OpenEye OEToolkits 1.5.0 CC/C(=C(/c1ccccc1)\c2ccc(cc2)OCC[NH+](C)C)/c3ccccc3

IUPAC InChI

InChI=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+

IUPAC InChI key

NKANXQFJJICGDU-OCEACIFDSA-O
TAX

wwPDB Information

Atom count

58 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-08-14

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned