BioLiP

PDB

BioLiP

PDB CCD ID:

IAU

Number of entries in BioLiP:

Chemical formula:

C16 H11 F3 N4 O4

InChI:

InChI=1S/C16H11F3N4O4/c17-16(18,19)27-12-3-1-2-10(4-12)9-26-13-6-20-15(21-7-13)23-8-11(5-22-23)14(24)25/h1-8H,9H2,(H,24,25)

InChIKey:

LCLDWDBSMQPBKO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1cnn(c1)c2ncc(OCc3cccc(OC(F)(F)F)c3)cn2
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)OC(F)(F)F)COc2cnc(nc2)n3cc(cn3)C(=O)O

Name:

1-[5-[[3-(trifluoromethyloxy)phenyl]methoxy]pyrimidin-2-yl]pyrazole-4-carboxylic 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).