BioLiP

PDB

BioLiP

PDB CCD ID:

Y7X

Number of entries in BioLiP:

Chemical formula:

C11 H7 Br F3 N3

InChI:

InChI=1S/C11H7BrF3N3/c12-9-10(16)17-5-8(18-9)6-1-3-7(4-2-6)11(13,14)15/h1-5H,(H2,16,17)

InChIKey:

SHQIPPUSGCYKMU-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Brc1nc(cnc1N)c1ccc(cc1)C(F)(F)F
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2cnc(c(n2)Br)N)C(F)(F)F
CACTVS 3.385	Nc1ncc(nc1Br)c2ccc(cc2)C(F)(F)F

Name:

3-bromo-5-[4-(trifluoromethyl)phenyl]pyrazin-2-amine

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).