BioLiP

PDB

BioLiP

PDB CCD ID:

1KE

Number of entries in BioLiP:

Chemical formula:

C9 H11 Cl I N3

InChI:

InChI=1S/C9H11ClIN3/c10-8-5-7(11)6-13-9(8)14-3-1-12-2-4-14/h5-6,12H,1-4H2

InChIKey:

KNESUARQWHBJBR-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c(cnc(c1Cl)N2CCNCC2)I
CACTVS 3.385	Clc1cc(I)cnc1N2CCNCC2

Name:

1-(3-chloranyl-5-iodanyl-pyridin-2-yl)piperazine;
BDM88832

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).