Chemical Components in the PDB

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53Q : Summary

Code

53Q

One-letter code

X

Molecule name

Clomifene

Synonyms

1-[(E)-2-chloro-1,2-diphenylethenyl]-4-methoxybenzene
clomiphene

Systematic names

ProgramVersionName
ACDLabs 12.01 2-{4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy}-N,N-diethylethan-1-amine
OpenEye OEToolkits 2.0.7 2-[4-[(~{E})-2-chloranyl-1,2-diphenyl-ethenyl]phenoxy]-~{N},~{N}-diethyl-ethanamine

Formula

C26 H28 Cl N O

Formal charge

0

Molecular weight

405.96 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(Oc1ccc(cc1)\C(=C(/c2ccccc2)Cl)c3ccccc3)CN(CC)CC
SMILES CACTVS 3.385 CCN(CC)CCOc1ccc(cc1)C(=C(Cl)c2ccccc2)c3ccccc3
SMILES OpenEye OEToolkits 2.0.7 CCN(CC)CCOc1ccc(cc1)C(=C(c2ccccc2)Cl)c3ccccc3
Canonical SMILES CACTVS 3.385 CCN(CC)CCOc1ccc(cc1)\C(=C(Cl)/c2ccccc2)c3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 CCN(CC)CCOc1ccc(cc1)/C(=C(\c2ccccc2)/Cl)/c3ccccc3

IUPAC InChI

InChI=1S/C26H28ClNO/c1-3-28(4-2)19-20-29-24-17-15-22(16-18-24)25(21-11-7-5-8-12-21)26(27)23-13-9-6-10-14-23/h5-18H,3-4,19-20H2,1-2H3/b26-25+

IUPAC InChI key

GKIRPKYJQBWNGO-OCEACIFDSA-N
53Q

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

2015-07-22

Last modified at

2020-05-26

Status

Released

Obsoleted

Not Assigned