Chemical Components in the PDB

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OHT : Summary

Code

OHT

One-letter code

X

Molecule name

4-HYDROXYTAMOXIFEN

Systematic names

ProgramVersionName
ACDLabs 10.04 4-[(1Z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol
OpenEye OEToolkits 1.5.0 4-[(Z)-1-[4-(2-dimethylaminoethoxy)phenyl]-2-phenyl-but-1-enyl]phenol

Formula

C26 H29 N O2

Formal charge

0

Molecular weight

387.514 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O(c1ccc(cc1)/C(c2ccc(O)cc2)=C(\c3ccccc3)CC)CCN(C)C
SMILES CACTVS 3.341 CCC(c1ccccc1)=C(c2ccc(O)cc2)c3ccc(OCCN(C)C)cc3
SMILES OpenEye OEToolkits 1.5.0 CCC(=C(c1ccc(cc1)O)c2ccc(cc2)OCCN(C)C)c3ccccc3
Canonical SMILES CACTVS 3.341 CC\C(c1ccccc1)=C(/c2ccc(O)cc2)c3ccc(OCCN(C)C)cc3
Canonical SMILES OpenEye OEToolkits 1.5.0 CC/C(=C(\c1ccc(cc1)O)/c2ccc(cc2)OCCN(C)C)/c3ccccc3

IUPAC InChI

InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-

IUPAC InChI key

TXUZVZSFRXZGTL-QPLCGJKRSA-N
OHT

wwPDB Information

Atom count

58 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned