BioLiP

PDB

BioLiP

PDB CCD ID:

I4X

Number of entries in BioLiP:

Chemical formula:

C11 H11 N3 S

InChI:

InChI=1S/C11H11N3S/c1-7(2)8-3-4-9-10(5-8)15-11-13-12-6-14(9)11/h3-7H,1-2H3

InChIKey:

AIOAOVHICBFQFY-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)c1ccc2c(c1)sc3n2cnn3
CACTVS 3.385	CC(C)c1ccc2n3cnnc3sc2c1

Name:

6-propan-2-yl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

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).