BioLiP

PDB

BioLiP

PDB CCD ID:

WHY

Number of entries in BioLiP:

Chemical formula:

C10 H12 N2

InChI:

InChI=1S/C10H12N2/c1-12(2)8-10-5-3-9(7-11)4-6-10/h3-6H,8H2,1-2H3

InChIKey:

QCSOEUMGZOKXPJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CN(C)Cc1ccc(cc1)C#N
ACDLabs 12.01	N#Cc1ccc(CN(C)C)cc1

Name:

4-[(dimethylamino)methyl]benzonitrile

ZINC:

ZINC000000346211

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).