BioLiP

PDB

BioLiP

PDB CCD ID:

ONY

Number of entries in BioLiP:

Chemical formula:

C22 H22 N4 O3

InChI:

InChI=1S/C22H22N4O3/c1-15-12-20(9-6-18(15)14-23)28-19-7-4-17(5-8-19)13-22(27)26(3)11-10-21-24-16(2)29-25-21/h4-9,12H,10-11,13H2,1-3H3

InChIKey:

IRHPSNSMVQKDNH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(CCc1noc(C)n1)C(=O)Cc2ccc(Oc3ccc(C#N)c(C)c3)cc2
OpenEye OEToolkits 2.0.7	Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N(C)CCc3nc(on3)C
ACDLabs 12.01	CN(CCc1noc(n1)C)C(=O)Cc2ccc(cc2)Oc3cc(c(cc3)C#N)C

Name:

2-[4-(4-cyano-3-methylphenoxy)phenyl]-N-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide

ChEMBL:

CHEMBL4640751

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).