BioLiP

PDB

BioLiP

PDB CCD ID:

Y4R

Number of entries in BioLiP:

Chemical formula:

C21 H24 N4 O2

InChI:

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:

GBMGUCHLAAQNIR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc(OCc2oc(N3CCCC3)c(n2)C#N)c(cc1C#N)C(C)(C)C
ACDLabs 12.01	CC(C)(C)c1cc(C#N)c(C)cc1OCc1nc(C#N)c(o1)N1CCCC1
OpenEye OEToolkits 2.0.7	Cc1cc(c(cc1C#N)C(C)(C)C)OCc2nc(c(o2)N3CCCC3)C#N

Name:

2-[(2-tert-butyl-4-cyano-5-methylphenoxy)methyl]-5-(pyrrolidin-1-yl)-1,3-oxazole-4-carbonitrile

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).