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Summary Geometry Related PDB entries

USG

Summary

Name:	4-(4-benzyl-4-hydroxypiperidin-1-yl)-1-(4-fluorophenyl)butan-1-one
Formula:	C22 H25 F2 N O2
Formal charge:	0
Formula weight:	373.436 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(4-fluorophenyl)-4-{4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl}butan-1-one
OpenEye OEToolkits	2.0.7	1-(4-fluorophenyl)-4-[4-[(4-fluorophenyl)methyl]-4-oxidanyl-piperidin-1-yl]butan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C2CN(CCCC(c1ccc(cc1)F)=O)CCC2(Cc3ccc(cc3)F)O
InChI	InChI	1.03	InChI=1S/C22H25F2NO2/c23-19-7-3-17(4-8-19)16-22(27)11-14-25(15-12-22)13-1-2-21(26)18-5-9-20(24)10-6-18/h3-10,27H,1-2,11-16H2
InChIKey	InChI	1.03	IYFJRQNDVZAPSQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)Cc3ccc(F)cc3
SMILES	CACTVS	3.385	OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)Cc3ccc(F)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1CC2(CCN(CC2)CCCC(=O)c3ccc(cc3)F)O)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CC2(CCN(CC2)CCCC(=O)c3ccc(cc3)F)O)F

222415

数据于2024-07-10公开中

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