BioLiP

PDB

BioLiP

PDB CCD ID:

4WJ

Number of entries in BioLiP:

Chemical formula:

C8 H13 Br N3

InChI:

InChI=1S/C8H12BrN3/c9-7-5-11-12(6-7)8-1-3-10-4-2-8/h5-6,8,10H,1-4H2/p+1

InChIKey:

CUYMHWHMYSOTHL-UHFFFAOYSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1c(cn(n1)C2CC[NH2+]CC2)Br
CACTVS 3.385	Brc1cnn(c1)C2CC[NH2+]CC2
ACDLabs 12.01	c1(cnn(c1)C2CC[NH2+]CC2)Br

Name:

4-(4-bromo-1H-pyrazol-1-yl)piperidinium

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).