BioLiP

PDB

BioLiP

PDB CCD ID:

A1CU9

Number of entries in BioLiP:

Chemical formula:

C13 H17 N3

InChI:

InChI=1S/C13H17N3/c1-15-7-2-8-16(10-9-15)13-5-3-12(11-14)4-6-13/h3-6H,2,7-10H2,1H3

InChIKey:

LWRMQRYMWJWCLS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 3.1.0.0	CN1CCCN(CC1)c2ccc(cc2)C#N
ACDLabs 14.52	CN1CCCN(CC1)c1ccc(C#N)cc1

Name:

4-(4-methyl-1,4-diazepan-1-yl)benzonitrile

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).