BioLiP

PDB

BioLiP

PDB CCD ID:

UK8

Number of entries in BioLiP:

Chemical formula:

C21 H13 Cl F3 N3 O4

InChI:

InChI=1S/C21H13ClF3N3O4/c22-16-3-1-2-15(21(23,24)25)17(16)18-14(19(32-28-18)12-8-26-27-9-12)10-31-13-6-4-11(5-7-13)20(29)30/h1-9H,10H2,(H,26,27)(H,29,30)

InChIKey:

OPIGXBQPAXXYLU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1ccc(OCc2c(onc2c3c(Cl)cccc3C(F)(F)F)c4c[nH]nc4)cc1
OpenEye OEToolkits 2.0.7	c1cc(c(c(c1)Cl)c2c(c(on2)c3c[nH]nc3)COc4ccc(cc4)C(=O)O)C(F)(F)F

Name:

4-[[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrazol-4-yl)-1,2-oxazol-4-yl]methoxy]benzoic acid

ChEMBL:

CHEMBL5180168

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).