BioLiP

PDB

BioLiP

PDB CCD ID:

I1B

Number of entries in BioLiP:

Chemical formula:

C10 H9 N3 S

InChI:

InChI=1S/C10H9N3S/c1-6-3-7(2)9-8(4-6)14-10-12-11-5-13(9)10/h3-5H,1-2H3

InChIKey:

OSXXJJFPJYFCPT-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(c2c(c1)sc3n2cnn3)C
CACTVS 3.385	Cc1cc(C)c2n3cnnc3sc2c1

Name:

6,8-dimethyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole;
5,7-Dimethyl(1,2,4)triazolo(3,4-b)(1,3)benzothiazole

ZINC:

ZINC000002024903

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).