BioLiP

PDB

BioLiP

PDB CCD ID:

A1JCZ

Number of entries in BioLiP:

Chemical formula:

C6 H Br2 F2 N3

InChI:

InChI=1S/C6HBr2F2N3/c7-1-3(9)4(10)2(8)6-5(1)11-13-12-6/h(H,11,12,13)

InChIKey:

YGFJXINXQKRKGO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Fc1c(F)c(Br)c2nn[nH]c2c1Br
OpenEye OEToolkits 2.0.7	c12c(c(c(c(c1Br)F)F)Br)nn[nH]2

Name:

4,7-bis(bromanyl)-5,6-bis(fluoranyl)-1~{H}-benzotriazole

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).