BioLiP

PDB

BioLiP

PDB CCD ID:

UFV

Number of entries in BioLiP:

Chemical formula:

C7 H6 Br F3 N2

InChI:

InChI=1S/C7H6BrF3N2/c8-4-1-3(7(9,10)11)2-5(12)6(4)13/h1-2H,12-13H2

InChIKey:

OVGAPUVMLZWQQF-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1c(cc(c(c1N)N)Br)C(F)(F)F
CACTVS 3.385	Nc1cc(cc(Br)c1N)C(F)(F)F

Name:

3-BROMO-5-(TRIFLUOROMETHYL)BENZENE-1,2-DIAMINE

ZINC:

ZINC000000152846

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).