BioLiP

PDB

BioLiP

PDB CCD ID:

735

Number of entries in BioLiP:

Chemical formula:

C23 H21 F3 N2 O4 S

InChI:

InChI=1S/C23H21F3N2O4S/c1-13-18(33-20(28-13)15-6-8-16(9-7-15)23(24,25)26)19(29)27-12-14-4-10-17(11-5-14)32-22(2,3)21(30)31/h4-11H,12H2,1-3H3,(H,27,29)(H,30,31)

InChIKey:

ILUPZUOBHCUBKB-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(O)C(Oc1ccc(cc1)CNC(=O)c2sc(nc2C)c3ccc(cc3)C(F)(F)F)(C)C
OpenEye OEToolkits 1.5.0	Cc1c(sc(n1)c2ccc(cc2)C(F)(F)F)C(=O)NCc3ccc(cc3)OC(C)(C)C(=O)O
CACTVS 3.341	Cc1nc(sc1C(=O)NCc2ccc(OC(C)(C)C(O)=O)cc2)c3ccc(cc3)C(F)(F)F

Name:

2-METHYL-2-(4-{[({4-METHYL-2-[4-(TRIFLUOROMETHYL)PHENYL]-1,3-THIAZOL-5-YL}CARBONYL)AMINO]METHYL}PHENOXY)PROPANOIC ACID

ChEMBL:

CHEMBL219586

DrugBank:

DB07215

ZINC:

ZINC000016052349

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).