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

Y4R

Summary

Name:	2-[(2-tert-butyl-4-cyano-5-methylphenoxy)methyl]-5-(pyrrolidin-1-yl)-1,3-oxazole-4-carbonitrile
Formula:	C21 H24 N4 O2
Formal charge:	0
Formula weight:	364.441 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[(2-tert-butyl-4-cyano-5-methylphenoxy)methyl]-5-(pyrrolidin-1-yl)-1,3-oxazole-4-carbonitrile
OpenEye OEToolkits	2.0.7	2-[(2-~{tert}-butyl-4-cyano-5-methyl-phenoxy)methyl]-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)(C)c1cc(C#N)c(C)cc1OCc1nc(C#N)c(o1)N1CCCC1
InChI	InChI	1.06	InChI=1S/C21H24N4O2/c1-14-9-18(16(21(2,3)4)10-15(14)11-22)26-13-19-24-17(12-23)20(27-19)25-7-5-6-8-25/h9-10H,5-8,13H2,1-4H3
InChIKey	InChI	1.06	GBMGUCHLAAQNIR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(OCc2oc(N3CCCC3)c(n2)C#N)c(cc1C#N)C(C)(C)C
SMILES	CACTVS	3.385	Cc1cc(OCc2oc(N3CCCC3)c(n2)C#N)c(cc1C#N)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(c(cc1C#N)C(C)(C)C)OCc2nc(c(o2)N3CCCC3)C#N
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(c(cc1C#N)C(C)(C)C)OCc2nc(c(o2)N3CCCC3)C#N

250835

PDB entries from 2026-03-18

PDB statistics

PDBj update info

Contact PDBj

numon