BioLiP

PDB

BioLiP

PDB CCD ID:

A1CDZ

Number of entries in BioLiP:

Chemical formula:

C10 H12 N2

InChI:

InChI=1S/C10H12N2/c1-12-7-6-9-2-4-10(8-11)5-3-9/h2-5,12H,6-7H2,1H3

InChIKey:

HVQQKHKVUWPZKL-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	N#Cc1ccc(CCNC)cc1
CACTVS 3.385 OpenEye OEToolkits 3.1.0.0	CNCCc1ccc(cc1)C#N

Name:

4-[2-(methylamino)ethyl]benzonitrile

ChEMBL:

CHEMBL4582268

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).