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Summary Geometry Related PDB entries

HFJ

Summary

Name:	2-{(2S)-1-[(4-ethoxyphenyl)methyl]-4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperazin-2-yl}ethan-1-ol
Synonyms:	RG6
Formula:	C25 H34 N2 O3
Formal charge:	0
Formula weight:	410.549 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-{(2S)-1-[(4-ethoxyphenyl)methyl]-4-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperazin-2-yl}ethan-1-ol
OpenEye OEToolkits	2.0.6	2-[1-[(4-ethoxyphenyl)methyl]-4-[(~{E})-3-(4-methoxyphenyl)prop-2-enyl]piperazin-2-yl]ethanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(CN2C(CCO)CN(C[C@H]=[C@H]c1ccc(cc1)OC)CC2)ccc(cc3)OCC
InChI	InChI	1.03	InChI=1S/C25H34N2O3/c1-3-30-25-12-8-22(9-13-25)19-27-17-16-26(20-23(27)14-18-28)15-4-5-21-6-10-24(29-2)11-7-21/h4-13,23,28H,3,14-20H2,1-2H3/b5-4+/t23-/m0/s1
InChIKey	InChI	1.03	MBXADFLSFSJJOZ-OIUIXCLQSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1ccc(CN2CCN(C/C=C/c3ccc(OC)cc3)C[C@@H]2CCO)cc1
SMILES	CACTVS	3.385	CCOc1ccc(CN2CCN(CC=Cc3ccc(OC)cc3)C[CH]2CCO)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCOc1ccc(cc1)CN2CCN(CC2CCO)C/C=C/c3ccc(cc3)OC
SMILES	OpenEye OEToolkits	2.0.6	CCOc1ccc(cc1)CN2CCN(CC2CCO)CC=Cc3ccc(cc3)OC

227344

数据于2024-11-13公开中

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