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Summary Geometry Related PDB entries

53Q

Summary

Name:	Clomifene
Synonyms:	1-[(E)-2-chloro-1,2-diphenylethenyl]-4-methoxybenzene clomiphene
Formula:	C26 H28 Cl N O
Formal charge:	0
Formula weight:	405.96 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(Oc1ccc(cc1)\C(=C(/c2ccccc2)Cl)c3ccccc3)CN(CC)CC
InChI	InChI	1.03	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+
InChIKey	InChI	1.03	GKIRPKYJQBWNGO-OCEACIFDSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN(CC)CCOc1ccc(cc1)\C(=C(Cl)/c2ccccc2)c3ccccc3
SMILES	CACTVS	3.385	CCN(CC)CCOc1ccc(cc1)C(=C(Cl)c2ccccc2)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCN(CC)CCOc1ccc(cc1)/C(=C(\c2ccccc2)/Cl)/c3ccccc3
SMILES	OpenEye OEToolkits	2.0.7	CCN(CC)CCOc1ccc(cc1)C(=C(c2ccccc2)Cl)c3ccccc3

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