BioLiP

PDB

BioLiP

PDB CCD ID:

Q9X

Number of entries in BioLiP:

Chemical formula:

C17 H19 Br N6 S

InChI:

InChI=1S/C17H19BrN6S/c1-11-3-5-12(6-4-11)20-17-22-15(21-16(19)23-17)10-24(2)9-13-7-8-14(18)25-13/h3-8H,9-10H2,1-2H3,(H3,19,20,21,22,23)

InChIKey:

SDRWRCFYVVTRSA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1ccc(cc1)Nc2nc(nc(n2)N)CN(C)Cc3ccc(s3)Br
CACTVS 3.385	CN(Cc1sc(Br)cc1)Cc2nc(N)nc(Nc3ccc(C)cc3)n2

Name:

6-[[(5-bromanylthiophen-2-yl)methyl-methyl-amino]methyl]-~{N}4-(4-methylphenyl)-1,3,5-triazine-2,4-diamine

ZINC:

ZINC000023763090

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).