BioLiP

PDB

BioLiP

PDB CCD ID:

O6Y

Number of entries in BioLiP:

Chemical formula:

C20 H20 N2 O3

InChI:

InChI=1S/C20H20N2O3/c1-15-12-19(7-4-17(15)14-21)25-18-5-2-16(3-6-18)13-20(23)22-8-10-24-11-9-22/h2-7,12H,8-11,13H2,1H3

InChIKey:

QOJWBEUMAJACBY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(ccc1C#N)Oc2ccc(cc2)CC(=O)N3CCOCC3
ACDLabs 12.01	c2(Oc1cc(C)c(cc1)C#N)ccc(cc2)CC(=O)N3CCOCC3
CACTVS 3.385	Cc1cc(Oc2ccc(CC(=O)N3CCOCC3)cc2)ccc1C#N

Name:

2-methyl-4-{4-[2-(morpholin-4-yl)-2-oxoethyl]phenoxy}benzonitrile

ChEMBL:

CHEMBL4641779

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).