BioLiP

PDB

BioLiP

PDB CCD ID:

RKV

Number of entries in BioLiP:

Chemical formula:

C9 H8 N2 O3

InChI:

InChI=1S/C9H8N2O3/c1-11-7(9(12)13)5-6(10-11)8-3-2-4-14-8/h2-5H,1H3,(H,12,13)

InChIKey:

MOPCEJWYTICWJM-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1c(n(nc1c2ccco2)C)C(O)=O
OpenEye OEToolkits 2.0.7	Cn1c(cc(n1)c2ccco2)C(=O)O
CACTVS 3.385	Cn1nc(cc1C(O)=O)c2occc2

Name:

3-(furan-2-yl)-1-methyl-1H-pyrazole-5-carboxylic acid

ZINC:

ZINC000005177747

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).