BioLiP

PDB

BioLiP

PDB CCD ID:

WON

Number of entries in BioLiP:

Chemical formula:

C11 H9 N3 O3 S

InChI:

InChI=1S/C11H9N3O3S/c15-10-7(13-14-11(18)12-10)3-6-1-2-8-9(4-6)17-5-16-8/h1-2,4H,3,5H2,(H2,12,14,15,18)

InChIKey:

ATKLJSCKYYOCDK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1Cc3c(nc(nn3)S)O)OCO2
CACTVS 3.385	Oc1nc(S)nnc1Cc2ccc3OCOc3c2
ACDLabs 12.01	Oc1nc(S)nnc1Cc1ccc2OCOc2c1

Name:

6-[(2H-1,3-benzodioxol-5-yl)methyl]-3-sulfanyl-1,2,4-triazin-5-ol

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).