BioLiP

PDB

BioLiP

PDB CCD ID:

7T1

Number of entries in BioLiP:

Chemical formula:

C21 H18 F3 N O3 S2

InChI:

InChI=1S/C21H18F3NO3S2/c1-12-9-16(7-8-17(12)28-10-19(26)27)29-11-18-13(2)25-20(30-18)14-3-5-15(6-4-14)21(22,23)24/h3-9H,10-11H2,1-2H3,(H,26,27)

InChIKey:

YDBLKRPLXZNVNB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1cc(ccc1OCC(=O)O)SCc2c(nc(s2)c3ccc(cc3)C(F)(F)F)C
CACTVS 3.385	Cc1cc(SCc2sc(nc2C)c3ccc(cc3)C(F)(F)F)ccc1OCC(O)=O
ACDLabs 12.01	c1cc(C(F)(F)F)ccc1c2sc(c(n2)C)CSc3cc(C)c(cc3)OCC(=O)O

Name:

{2-methyl-4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methyl)sulfanyl]phenoxy}acetic acid

ChEMBL:

CHEMBL38943

DrugBank:

DB05416

ZINC:

ZINC000001549989

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).