BioLiP

PDB

BioLiP

PDB CCD ID:

XH9

Number of entries in BioLiP:

Chemical formula:

C19 H19 Cl N4 O

InChI:

InChI=1S/C19H19ClN4O/c20-18-10-17(12-22-13-18)19(25)24-7-3-6-23(8-9-24)14-16-5-2-1-4-15(16)11-21/h1-2,4-5,10,12-13H,3,6-9,14H2

InChIKey:

VIHXPVLCTFBBEL-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)CN2CCCN(CC2)C(=O)c3cc(cnc3)Cl)C#N
CACTVS 3.385	Clc1cncc(c1)C(=O)N2CCCN(CC2)Cc3ccccc3C#N

Name:

2-[[4-(5-chloranylpyridin-3-yl)carbonyl-1,4-diazepan-1-yl]methyl]benzenecarbonitrile

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).