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Summary Geometry Related PDB entries

9XY

Summary

Name:	Endoxifen
Synonyms:	4-[(1Z)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol
Formula:	C25 H27 N O2
Formal charge:	0
Formula weight:	373.487 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(1Z)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol
OpenEye OEToolkits	2.0.6	4-[(~{Z})-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenyl-but-1-enyl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CNCCOc1ccc(cc1)\C(=C(\CC)c2ccccc2)c3ccc(cc3)O
InChI	InChI	1.03	InChI=1S/C25H27NO2/c1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2/h4-16,26-27H,3,17-18H2,1-2H3/b25-24-
InChIKey	InChI	1.03	MHJBZVSGOZTKRH-IZHYLOQSSA-N
SMILES_CANONICAL	CACTVS	3.385	CC/C(c1ccccc1)=C(c2ccc(O)cc2)/c3ccc(OCCNC)cc3
SMILES	CACTVS	3.385	CCC(c1ccccc1)=C(c2ccc(O)cc2)c3ccc(OCCNC)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC/C(=C(\c1ccc(cc1)O)/c2ccc(cc2)OCCNC)/c3ccccc3
SMILES	OpenEye OEToolkits	2.0.6	CCC(=C(c1ccc(cc1)O)c2ccc(cc2)OCCNC)c3ccccc3

229183

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