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

XGI

Summary

Name:	5-tert-butyl-2-chloro-4-{[1-methyl-5-(6-oxa-1-azaspiro[3.3]heptane-1-carbonyl)-1H-imidazol-2-yl]methoxy}benzonitrile
Formula:	C22 H25 Cl N4 O3
Formal charge:	0
Formula weight:	428.912 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-tert-butyl-2-chloro-4-{[1-methyl-5-(6-oxa-1-azaspiro[3.3]heptane-1-carbonyl)-1H-imidazol-2-yl]methoxy}benzonitrile
OpenEye OEToolkits	2.0.7	5-~{tert}-butyl-2-chloranyl-4-[[1-methyl-5-(6-oxa-1-azaspiro[3.3]heptan-1-ylcarbonyl)imidazol-2-yl]methoxy]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1CCC21COC2)c1cnc(COc2cc(Cl)c(C#N)cc2C(C)(C)C)n1C
InChI	InChI	1.06	InChI=1S/C22H25ClN4O3/c1-21(2,3)15-7-14(9-24)16(23)8-18(15)30-11-19-25-10-17(26(19)4)20(28)27-6-5-22(27)12-29-13-22/h7-8,10H,5-6,11-13H2,1-4H3
InChIKey	InChI	1.06	CYYPKVUZNKPTRC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1c(COc2cc(Cl)c(cc2C(C)(C)C)C#N)ncc1C(=O)N3CCC34COC4
SMILES	CACTVS	3.385	Cn1c(COc2cc(Cl)c(cc2C(C)(C)C)C#N)ncc1C(=O)N3CCC34COC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)c1cc(c(cc1OCc2ncc(n2C)C(=O)N3CCC34COC4)Cl)C#N
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)c1cc(c(cc1OCc2ncc(n2C)C(=O)N3CCC34COC4)Cl)C#N

251174

PDB entries from 2026-03-25

PDB statistics

PDBj update info

Contact PDBj

numon