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Summary Geometry Related PDB entries

N6F

Summary

Name:	(2S)-N-(4-acetamidopyridin-3-yl)-2-(3-chlorophenyl)propanamide
Formula:	C16 H16 Cl N3 O2
Formal charge:	0
Formula weight:	317.77 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-N-(4-acetamidopyridin-3-yl)-2-(3-chlorophenyl)propanamide
OpenEye OEToolkits	2.0.7	(2~{S})-~{N}-(4-acetamidopyridin-3-yl)-2-(3-chlorophenyl)propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1cnccc1NC(C)=O)C(C)c1cccc(Cl)c1
InChI	InChI	1.06	InChI=1S/C16H16ClN3O2/c1-10(12-4-3-5-13(17)8-12)16(22)20-15-9-18-7-6-14(15)19-11(2)21/h3-10H,1-2H3,(H,20,22)(H,18,19,21)/t10-/m0/s1
InChIKey	InChI	1.06	YRFAWMIACMUIGK-JTQLQIEISA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](C(=O)Nc1cnccc1NC(C)=O)c2cccc(Cl)c2
SMILES	CACTVS	3.385	C[CH](C(=O)Nc1cnccc1NC(C)=O)c2cccc(Cl)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](c1cccc(c1)Cl)C(=O)Nc2cnccc2NC(=O)C
SMILES	OpenEye OEToolkits	2.0.7	CC(c1cccc(c1)Cl)C(=O)Nc2cnccc2NC(=O)C

227111

数据于2024-11-06公开中

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