BioLiP

PDB

BioLiP

PDB CCD ID:

Z00

Number of entries in BioLiP:

Chemical formula:

C19 H19 Cl F3 N5 O2 S2

InChI:

InChI=1S/C19H19ClF3N5O2S2/c1-11(2)17-26-27-18(31-17)28-32(29,30)14-5-3-12(4-6-14)7-8-24-16-15(20)9-13(10-25-16)19(21,22)23/h3-6,9-11H,7-8H2,1-2H3,(H,24,25)(H,27,28)

InChIKey:

GDSMHVUQGITIAD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	CC(C)c1nnc(s1)NS(=O)(=O)c2ccc(cc2)CCNc3c(cc(cn3)C(F)(F)F)Cl
CACTVS 3.352	CC(C)c1sc(N[S](=O)(=O)c2ccc(CCNc3ncc(cc3Cl)C(F)(F)F)cc2)nn1

Name:

4-[2-[[3-CHLORO-5-(TRIFLUOROMETHYL)PYRIDIN-2-YL]AMINO]ETHYL]-N-(5-PROPAN-2-YL-1,3,4-THIADIAZOL-2-YL)BENZENESULFONAMIDE

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).