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Summary Geometry Related PDB entries

YNI

Summary

Name:	5-tert-butyl-2-chloro-4-{[(5M)-5-(6-methoxypyrimidin-4-yl)-1-methyl-1H-imidazol-2-yl]methoxy}benzonitrile
Formula:	C21 H22 Cl N5 O2
Formal charge:	0
Formula weight:	411.885 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-tert-butyl-2-chloro-4-{[(5M)-5-(6-methoxypyrimidin-4-yl)-1-methyl-1H-imidazol-2-yl]methoxy}benzonitrile
OpenEye OEToolkits	2.0.7	5-~{tert}-butyl-2-chloranyl-4-[[5-(6-methoxypyrimidin-4-yl)-1-methyl-imidazol-2-yl]methoxy]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cn1c(cnc1COc1cc(Cl)c(C#N)cc1C(C)(C)C)c1cc(OC)ncn1
InChI	InChI	1.06	InChI=1S/C21H22ClN5O2/c1-21(2,3)14-6-13(9-23)15(22)7-18(14)29-11-19-24-10-17(27(19)4)16-8-20(28-5)26-12-25-16/h6-8,10,12H,11H2,1-5H3
InChIKey	InChI	1.06	MHARPWJFOLFXQR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(ncn1)c2cnc(COc3cc(Cl)c(cc3C(C)(C)C)C#N)n2C
SMILES	CACTVS	3.385	COc1cc(ncn1)c2cnc(COc3cc(Cl)c(cc3C(C)(C)C)C#N)n2C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)c1cc(c(cc1OCc2ncc(n2C)c3cc(ncn3)OC)Cl)C#N
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)c1cc(c(cc1OCc2ncc(n2C)c3cc(ncn3)OC)Cl)C#N

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PDB entries from 2026-01-14

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