SEQ2FUN

BioLiP

PDB CCD ID: DEE
Number of entries in BioLiP: 6
Chemical formula: C8 H12 N2 O2
InChI: InChI=1S/C8H12N2O2/c1-4-12-8(11)7-5(2)9-10-6(7)3/h4H2,1-3H3,(H,9,10)
InChIKey: BCKARVLFIJPHQU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCOC(=O)c1c([nH]nc1C)C
CACTVS 3.341CCOC(=O)c1c(C)[nH]nc1C
ACDLabs 10.04O=C(OCC)c1c(nnc1C)C
Name:3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER
ChEMBL: CHEMBL506972
DrugBank: DB04271
ZINC: ZINC000000109930
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).