BioLiP

PDB

BioLiP

PDB CCD ID:

1SX

Number of entries in BioLiP:

Chemical formula:

C15 H18 N4 O S

InChI:

InChI=1S/C15H18N4OS/c1-15(2,3)11-6-4-10(5-7-11)12(20)16-13-17-18-14-19(13)8-9-21-14/h4-7H,8-9H2,1-3H3,(H,16,17,20)

InChIKey:

VNFVQSRTHCEODA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CC(C)(C)c1ccc(cc1)C(=O)Nc2nnc3SCCn23
OpenEye OEToolkits 1.7.6	CC(C)(C)c1ccc(cc1)C(=O)Nc2nnc3n2CCS3
ACDLabs 12.01	O=C(Nc1nnc2SCCn12)c3ccc(cc3)C(C)(C)C

Name:

4-tert-butyl-N-(5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)benzamide

ChEMBL:

CHEMBL1594868

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).