BioLiP

PDB

BioLiP

PDB CCD ID:

A6Z

Number of entries in BioLiP:

Chemical formula:

C12 H15 Cl N3

InChI:

InChI=1S/C12H14ClN3/c13-11-2-1-3-12(10-11)16-8-6-15(5-4-14)7-9-16/h1-3,10H,5-9H2/p+1

InChIKey:

BIGOTGAMVFQWPQ-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc(cc(c1)Cl)N2CC[NH+](CC2)CC#N
CACTVS 3.385	Clc1cccc(c1)N2CC[NH+](CC2)CC#N

Name:

2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]ethanenitrile

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).