BioLiP

PDB

BioLiP

PDB CCD ID:

2G1

Number of entries in BioLiP:

Chemical formula:

C13 H13 F3 N2 O2 S2

InChI:

InChI=1S/C13H13F3N2O2S2/c1-9-18-12(8-21-9)10-2-4-11(5-3-10)22(19,20)17-7-6-13(14,15)16/h2-5,8,17H,6-7H2,1H3

InChIKey:

IQNRYHOPUGEBMI-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	FC(F)(F)CCNS(=O)(=O)c2ccc(c1nc(sc1)C)cc2
OpenEye OEToolkits 1.7.6	Cc1nc(cs1)c2ccc(cc2)S(=O)(=O)NCCC(F)(F)F
CACTVS 3.385	Cc1scc(n1)c2ccc(cc2)[S](=O)(=O)NCCC(F)(F)F

Name:

4-(2-methyl-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide

ChEMBL:

CHEMBL3286505

ZINC:

ZINC000098208161

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).