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Summary Geometry Related PDB entries

GMJ

Summary

Name:	4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
Formula:	C21 H23 Cl F N O2
Formal charge:	0
Formula weight:	375.864 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
OpenEye OEToolkits	2.0.6	4-[4-(4-chlorophenyl)-4-oxidanyl-piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(CC(c1ccc(F)cc1)=O)CN2CCC(O)(CC2)c3ccc(cc3)Cl
InChI	InChI	1.03	InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
InChIKey	InChI	1.03	LNEPOXFFQSENCJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3
SMILES	CACTVS	3.385	OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(ccc1C(=O)CCCN2CCC(CC2)(c3ccc(cc3)Cl)O)F
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1C(=O)CCCN2CCC(CC2)(c3ccc(cc3)Cl)O)F

230083

PDB entries from 2025-01-15

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