Chemical Components in the PDB

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T0R : Summary

Code

T0R

One-letter code

X

Molecule name

Toremifene

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{4-[(1Z)-4-chloro-1,2-diphenylbut-1-en-1-yl]phenoxy}-N,N-dimethylethan-1-amine
OpenEye OEToolkits 2.0.4 2-[4-[(~{Z})-4-chloranyl-1,2-diphenyl-but-1-enyl]phenoxy]-~{N},~{N}-dimethyl-ethanamine

Formula

C26 H28 Cl N O

Formal charge

0

Molecular weight

405.96 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3cc(C(=C(/CCCl)c1ccccc1)/c2ccccc2)ccc3OCCN(C)C
SMILES CACTVS 3.385 CN(C)CCOc1ccc(cc1)C(=C(CCCl)c2ccccc2)c3ccccc3
SMILES OpenEye OEToolkits 2.0.4 CN(C)CCOc1ccc(cc1)C(=C(CCCl)c2ccccc2)c3ccccc3
Canonical SMILES CACTVS 3.385 CN(C)CCOc1ccc(cc1)C(=C(/CCCl)c2ccccc2)/c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.4 CN(C)CCOc1ccc(cc1)/C(=C(/CCCl)\c2ccccc2)/c3ccccc3

IUPAC InChI

InChI=1S/C26H28ClNO/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21/h3-16H,17-20H2,1-2H3/b26-25-

IUPAC InChI key

XFCLJVABOIYOMF-QPLCGJKRSA-N
T0R

wwPDB Information

Atom count

57 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-05-04

Last modified at

2016-06-24

Status

Released

Obsoleted

Not Assigned