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Summary Geometry Related PDB entries

KYC

Summary

Name:	(2S)-2-(3-chlorophenyl)-2-(dimethylamino)-N-(4-methylpyridin-3-yl)acetamide
Formula:	C16 H18 Cl N3 O
Formal charge:	0
Formula weight:	303.787 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-2-(3-chlorophenyl)-2-(dimethylamino)-N-(4-methylpyridin-3-yl)acetamide
OpenEye OEToolkits	2.0.7	(2~{S})-2-(3-chlorophenyl)-2-(dimethylamino)-~{N}-(4-methylpyridin-3-yl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1cnccc1C)C(c1cccc(Cl)c1)N(C)C
InChI	InChI	1.06	InChI=1S/C16H18ClN3O/c1-11-7-8-18-10-14(11)19-16(21)15(20(2)3)12-5-4-6-13(17)9-12/h4-10,15H,1-3H3,(H,19,21)/t15-/m0/s1
InChIKey	InChI	1.06	XRWOUNDNLXZKFZ-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)[C@H](C(=O)Nc1cnccc1C)c2cccc(Cl)c2
SMILES	CACTVS	3.385	CN(C)[CH](C(=O)Nc1cnccc1C)c2cccc(Cl)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccncc1NC(=O)[C@H](c2cccc(c2)Cl)N(C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccncc1NC(=O)C(c2cccc(c2)Cl)N(C)C

227111

数据于2024-11-06公开中

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