BioLiP

PDB

BioLiP

PDB CCD ID:

GW0

Number of entries in BioLiP:

Chemical formula:

C21 H17 F4 N O3 S2

InChI:

InChI=1S/C21H17F4NO3S2/c1-11-7-14(4-6-17(11)29-9-19(27)28)30-10-18-12(2)26-20(31-18)13-3-5-15(16(22)8-13)21(23,24)25/h3-8H,9-10H2,1-2H3,(H,27,28)

InChIKey:

HWVNEWGKWRGSRK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Cc1cc(SCc2sc(nc2C)c3ccc(c(F)c3)C(F)(F)F)ccc1OCC(O)=O
OpenEye OEToolkits 1.7.2	Cc1cc(ccc1OCC(=O)O)SCc2c(nc(s2)c3ccc(c(c3)F)C(F)(F)F)C
ACDLabs 12.01	O=C(O)COc3c(cc(SCc1sc(nc1C)c2cc(F)c(cc2)C(F)(F)F)cc3)C

Name:

{4-[({2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl}methyl)sulfanyl]-2-methylphenoxy}acetic acid;
GW 0742

ChEMBL:

CHEMBL38508

ZINC:

ZINC000008022594

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).