BioLiP

PDB

BioLiP

PDB CCD ID:

U8H

Number of entries in BioLiP:

Chemical formula:

C11 H11 N3 O S2

InChI:

InChI=1S/C11H11N3OS2/c1-15-8-4-2-7(3-5-8)6-9-10(16)12-11(17)14-13-9/h2-5H,6H2,1H3,(H2,12,14,16,17)

InChIKey:

DLNZPTRAPJQNLR-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	COc1ccc(cc1)CC1=NNC(=S)NC1=S
CACTVS 3.385	COc1ccc(CC2=NNC(=S)NC2=S)cc1
OpenEye OEToolkits 2.0.7	COc1ccc(cc1)CC2=NNC(=S)NC2=S

Name:

6-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5(2H,4H)-dithione

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).