BioLiP

PDB

BioLiP

PDB CCD ID:

YMI

Number of entries in BioLiP:

Chemical formula:

C11 H9 F N2 O2

InChI:

InChI=1S/C11H9FN2O2/c1-14-10(11(15)16)6-9(13-14)7-2-4-8(12)5-3-7/h2-6H,1H3,(H,15,16)

InChIKey:

BHZCZCULAVSPQF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1nc(cc1C(O)=O)c2ccc(F)cc2
OpenEye OEToolkits 2.0.7	Cn1c(cc(n1)c2ccc(cc2)F)C(=O)O
ACDLabs 12.01	Cn1nc(cc1C(=O)O)c1ccc(F)cc1

Name:

3-(4-fluorophenyl)-1-methyl-1H-pyrazole-5-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).