BioLiP

PDB

BioLiP

PDB CCD ID:

8Z5

Number of entries in BioLiP:

Chemical formula:

C7 H6 Br I

InChI:

InChI=1S/C7H6BrI/c8-5-6-2-1-3-7(9)4-6/h1-4H,5H2

InChIKey:

BACZSVQZBSCWIG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	BrCc1cccc(I)c1
OpenEye OEToolkits 2.0.6	c1cc(cc(c1)I)CBr

Name:

Alpha-Bromo-3-Iodotoluene

ZINC:

ZINC000002566214

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).