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Summary Geometry Related PDB entries

L6R

Summary

Name:	(2R)-2-(3-chlorophenyl)-N-(4-methylpyridin-3-yl)pentanamide
Formula:	C17 H19 Cl N2 O
Formal charge:	0
Formula weight:	302.799 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2R)-2-(3-chlorophenyl)-N-(4-methylpyridin-3-yl)pentanamide
OpenEye OEToolkits	2.0.7	(2~{R})-2-(3-chlorophenyl)-~{N}-(4-methylpyridin-3-yl)pentanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1cnccc1C)C(CCC)c1cccc(Cl)c1
InChI	InChI	1.06	InChI=1S/C17H19ClN2O/c1-3-5-15(13-6-4-7-14(18)10-13)17(21)20-16-11-19-9-8-12(16)2/h4,6-11,15H,3,5H2,1-2H3,(H,20,21)/t15-/m1/s1
InChIKey	InChI	1.06	QJMYJFPUHDEEBX-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC[C@@H](C(=O)Nc1cnccc1C)c2cccc(Cl)c2
SMILES	CACTVS	3.385	CCC[CH](C(=O)Nc1cnccc1C)c2cccc(Cl)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC[C@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2C
SMILES	OpenEye OEToolkits	2.0.7	CCCC(c1cccc(c1)Cl)C(=O)Nc2cnccc2C

227111

數據於2024-11-06公開中

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