BioLiP

PDB

BioLiP

PDB CCD ID:

T4X

Number of entries in BioLiP:

Chemical formula:

C14 H9 F3 O4

InChI:

InChI=1S/C14H9F3O4/c15-14(16,17)21-12-3-1-8(2-4-12)9-5-10(13(19)20)7-11(18)6-9/h1-7,18H,(H,19,20)

InChIKey:

GTYQGKSQYCEYBH-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1cc(O)cc(c1)c2ccc(OC(F)(F)F)cc2
OpenEye OEToolkits 2.0.7	c1cc(ccc1c2cc(cc(c2)O)C(=O)O)OC(F)(F)F

Name:

3-oxidanyl-5-[4-(trifluoromethyloxy)phenyl]benzoic 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).