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Summary Geometry Related PDB entries

A1AR7

Summary

Name:	N-(4-tert-butylphenyl)-2,2-dichloro-N-(5-chloropyridin-3-yl)acetamide
Formula:	C17 H17 Cl3 N2 O
Formal charge:	0
Formula weight:	371.689 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(4-tert-butylphenyl)-2,2-dichloro-N-(5-chloropyridin-3-yl)acetamide
OpenEye OEToolkits	2.0.7	~{N}-(4-~{tert}-butylphenyl)-2,2-bis(chloranyl)-~{N}-(5-chloranylpyridin-3-yl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(cnc1)N(C(=O)C(Cl)Cl)c1ccc(cc1)C(C)(C)C
InChI	InChI	1.06	InChI=1S/C17H17Cl3N2O/c1-17(2,3)11-4-6-13(7-5-11)22(16(23)15(19)20)14-8-12(18)9-21-10-14/h4-10,15H,1-3H3
InChIKey	InChI	1.06	WRQUFRBJKCOZLU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)c1ccc(cc1)N(c2cncc(Cl)c2)C(=O)C(Cl)Cl
SMILES	CACTVS	3.385	CC(C)(C)c1ccc(cc1)N(c2cncc(Cl)c2)C(=O)C(Cl)Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)c1ccc(cc1)N(c2cc(cnc2)Cl)C(=O)C(Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)c1ccc(cc1)N(c2cc(cnc2)Cl)C(=O)C(Cl)Cl

236060

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