BioLiP

PDB

BioLiP

PDB CCD ID:

DY7

Number of entries in BioLiP:

Chemical formula:

C11 H11 Br2 N4

InChI:

InChI=1S/C11H10Br2N4/c1-6-2-10(17-11(14)15-6)16-9-4-7(12)3-8(13)5-9/h2-5H,1H3,(H3,14,15,16,17)/p+1

InChIKey:

KGGBAZUXVZBIGO-UHFFFAOYSA-O

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc(Nc2cc(Br)cc(Br)c2)nc(N)[nH+]1
OpenEye OEToolkits 2.0.6	Cc1cc(nc([nH+]1)N)Nc2cc(cc(c2)Br)Br
ACDLabs 12.01	c1(C)cc(nc([nH+]1)N)Nc2cc(cc(c2)Br)Br

Name:

2-amino-4-[(3,5-dibromophenyl)amino]-6-methylpyrimidin-1-ium

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).