BioLiP

PDB

BioLiP

PDB CCD ID:

WKR

Number of entries in BioLiP:

Chemical formula:

C13 H15 N3 S2

InChI:

InChI=1S/C13H15N3S2/c1-13(2,3)18-12-15-10(14-11(17)16-12)9-7-5-4-6-8-9/h4-8H,1-3H3,(H,14,15,16,17)

InChIKey:

SGVUEVJCXUVNAR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CC(C)(C)SC1=NC(=S)N=C(N1)c2ccccc2
ACDLabs 12.01	CC(C)(C)SC1=NC(=S)N=C(N1)c1ccccc1

Name:

4-(tert-butylsulfanyl)-6-phenyl-1,3,5-triazine-2(5H)-thione

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).