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Summary Geometry Related PDB entries

YEC

Summary

Name:	2-[(2-tert-butyl-5-chloro-4-cyanophenoxy)methyl]-N,1-dimethyl-1H-imidazole-5-carboxamide
Formula:	C18 H21 Cl N4 O2
Formal charge:	0
Formula weight:	360.838 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[(2-tert-butyl-5-chloro-4-cyanophenoxy)methyl]-N,1-dimethyl-1H-imidazole-5-carboxamide
OpenEye OEToolkits	2.0.7	2-[(2-~{tert}-butyl-5-chloranyl-4-cyano-phenoxy)methyl]-~{N},3-dimethyl-imidazole-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cn1c(cnc1COc1cc(Cl)c(C#N)cc1C(C)(C)C)C(=O)NC
InChI	InChI	1.06	InChI=1S/C18H21ClN4O2/c1-18(2,3)12-6-11(8-20)13(19)7-15(12)25-10-16-22-9-14(23(16)5)17(24)21-4/h6-7,9H,10H2,1-5H3,(H,21,24)
InChIKey	InChI	1.06	LPSGOTVERBQNMH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)c1cnc(COc2cc(Cl)c(cc2C(C)(C)C)C#N)n1C
SMILES	CACTVS	3.385	CNC(=O)c1cnc(COc2cc(Cl)c(cc2C(C)(C)C)C#N)n1C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)c1cc(c(cc1OCc2ncc(n2C)C(=O)NC)Cl)C#N
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)c1cc(c(cc1OCc2ncc(n2C)C(=O)NC)Cl)C#N

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