BioLiP

PDB

BioLiP

PDB CCD ID:

XHW

Number of entries in BioLiP:

Chemical formula:

C18 H19 Cl2 N3 O

InChI:

InChI=1S/C18H19Cl2N3O/c19-16-10-15(11-21-12-16)18(24)23-7-3-6-22(8-9-23)13-14-4-1-2-5-17(14)20/h1-2,4-5,10-12H,3,6-9,13H2

InChIKey:

PQQKYBGBGWHEEP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)CN2CCCN(CC2)C(=O)c3cc(cnc3)Cl)Cl
CACTVS 3.385	Clc1cncc(c1)C(=O)N2CCCN(CC2)Cc3ccccc3Cl

Name:

(5-chloranylpyridin-3-yl)-[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]methanone

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).