English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

XUX

Summary

Name:	2-[(2-tert-butyl-5-chloro-4-cyanophenoxy)methyl]-1-methyl-1H-imidazole-5-carbonitrile
Formula:	C17 H17 Cl N4 O
Formal charge:	0
Formula weight:	328.796 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cn1c(cnc1COc1cc(Cl)c(C#N)cc1C(C)(C)C)C#N
InChI	InChI	1.06	InChI=1S/C17H17ClN4O/c1-17(2,3)13-5-11(7-19)14(18)6-15(13)23-10-16-21-9-12(8-20)22(16)4/h5-6,9H,10H2,1-4H3
InChIKey	InChI	1.06	PCCLEZGTWJCUIH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1c(COc2cc(Cl)c(cc2C(C)(C)C)C#N)ncc1C#N
SMILES	CACTVS	3.385	Cn1c(COc2cc(Cl)c(cc2C(C)(C)C)C#N)ncc1C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)c1cc(c(cc1OCc2ncc(n2C)C#N)Cl)C#N
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)c1cc(c(cc1OCc2ncc(n2C)C#N)Cl)C#N

250835

PDB entries from 2026-03-18

PDB statistics

PDBj update info

Contact PDBj

numon