BioLiP

PDB

BioLiP

PDB CCD ID:

A1AYW

Number of entries in BioLiP:

Chemical formula:

C11 H12 N2 O

InChI:

InChI=1S/C11H12N2O/c12-9-10-1-3-11(4-2-10)13-5-7-14-8-6-13/h1-4H,5-8H2

InChIKey:

ZSCUWVQXQDCSRV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N#Cc1ccc(cc1)N2CCOCC2
ACDLabs 12.01	N#Cc1ccc(cc1)N1CCOCC1
OpenEye OEToolkits 2.0.7	c1cc(ccc1C#N)N2CCOCC2

Name:

4-(morpholin-4-yl)benzonitrile

ChEMBL:

CHEMBL1988902

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).