BioLiP

PDB

BioLiP

PDB CCD ID:

A1I2T

Number of entries in BioLiP:

Chemical formula:

C7 H10 N2 O2

InChI:

InChI=1S/C7H10N2O2/c1-4-6(7(10)11-3)5(2)9-8-4/h1-3H3,(H,8,9)

InChIKey:

HYULAOVKUFWMCB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(c(n[nH]1)C)C(=O)OC
CACTVS 3.385	COC(=O)c1c(C)[nH]nc1C

Name:

methyl 3,5-dimethyl-1~{H}-pyrazole-4-carboxylate

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).