BioLiP

PDB

BioLiP

PDB CCD ID:

KCF

Number of entries in BioLiP:

Chemical formula:

C8 H9 Br N4

InChI:

InChI=1S/C8H9BrN4/c1-12(2)8-10-7-5-6(9)3-4-13(7)11-8/h3-5H,1-2H3

InChIKey:

JATIVHGFJAULAI-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(C)c1nn2ccc(Br)cc2n1
OpenEye OEToolkits 2.0.7	CN(C)c1nc2cc(ccn2n1)Br
ACDLabs 12.01	CN(C)c1nc2cc(Br)ccn2n1

Name:

4-bromanyl-~{N},~{N}-dimethyl-1$l^{4},7,9-triazabicyclo[4.3.0]nona-1,3,5-trien-8-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).