BioLiP

PDB

BioLiP

PDB CCD ID:

Q7F

Number of entries in BioLiP:

Chemical formula:

C17 H20 N6 S

InChI:

InChI=1S/C17H20N6S/c1-12-8-9-24-14(12)10-23(2)11-15-20-16(18)22-17(21-15)19-13-6-4-3-5-7-13/h3-9H,10-11H2,1-2H3,(H3,18,19,20,21,22)

InChIKey:

PJORKXLDJATLJK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1ccsc1CN(C)Cc2nc(nc(n2)Nc3ccccc3)N
CACTVS 3.385	CN(Cc1sccc1C)Cc2nc(N)nc(Nc3ccccc3)n2

Name:

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

ZINC:

ZINC000012534082

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).