BioLiP

PDB

BioLiP

PDB CCD ID:

RCW

Number of entries in BioLiP:

Chemical formula:

C8 H7 Br N4

InChI:

InChI=1S/C8H7BrN4/c9-5-1-2-7(10)6(3-5)8-11-4-12-13-8/h1-4H,10H2,(H,11,12,13)

InChIKey:

OCWUWXKYIUUICS-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1Br)c2[nH]cnn2)N
CACTVS 3.385	Nc1ccc(Br)cc1c2[nH]cnn2

Name:

4-bromanyl-2-(4~{H}-1,2,4-triazol-3-yl)aniline;
MMG-0752

ChEMBL:

CHEMBL4847829

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).