BioLiP

PDB

BioLiP

PDB CCD ID:

BMC

Number of entries in BioLiP:

Chemical formula:

C12 H10 N2 O4

InChI:

InChI=1S/C12H10N2O4/c1-14-9(12(15)16)5-8(13-14)7-2-3-10-11(4-7)18-6-17-10/h2-5H,6H2,1H3,(H,15,16)

InChIKey:

OFBLUTIPOCAQPA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Cn1nc(cc1C(O)=O)c2ccc3OCOc3c2
ACDLabs 12.01	O=C(O)c1cc(nn1C)c2ccc3OCOc3c2
OpenEye OEToolkits 1.7.0	Cn1c(cc(n1)c2ccc3c(c2)OCO3)C(=O)O

Name:

3-(1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazole-5-carboxylic acid

ZINC:

ZINC000026420154

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).