BioLiP

PDB

BioLiP

PDB CCD ID:

9RF

Number of entries in BioLiP:

Chemical formula:

C19 H15 F3 N2 O3 S2

InChI:

InChI=1S/C19H15F3N2O3S2/c1-11-8-14(6-7-15(11)27-9-17(25)26)28-10-16-23-24-18(29-16)12-2-4-13(5-3-12)19(20,21)22/h2-8H,9-10H2,1H3,(H,25,26)

InChIKey:

NLJZRFBMZSIDNW-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c3(c1ccc(C(F)(F)F)cc1)nnc(CSc2ccc(OCC(=O)O)c(C)c2)s3
OpenEye OEToolkits 2.0.6	Cc1cc(ccc1OCC(=O)O)SCc2nnc(s2)c3ccc(cc3)C(F)(F)F
CACTVS 3.385	Cc1cc(SCc2sc(nn2)c3ccc(cc3)C(F)(F)F)ccc1OCC(O)=O

Name:

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

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).