BioLiP

PDB

BioLiP

PDB CCD ID:

E2N

Number of entries in BioLiP:

Chemical formula:

C13 H11 F3 N2 O4

InChI:

InChI=1S/C13H11F3N2O4/c1-18-9(10(12(20)21)11(19)17-18)6-22-8-4-2-3-7(5-8)13(14,15)16/h2-5H,6H2,1H3,(H,17,19)(H,20,21)

InChIKey:

ZOSMQYUVHWSYCZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1nc(O)c(C(O)=O)c1COc2cccc(c2)C(F)(F)F
OpenEye OEToolkits 2.0.6	Cn1c(c(c(n1)O)C(=O)O)COc2cccc(c2)C(F)(F)F

Name:

1-methyl-3-oxidanyl-5-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-4-carboxylic acid

ChEMBL:

CHEMBL4458056

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).