BioLiP

PDB

BioLiP

PDB CCD ID:

3DE

Number of entries in BioLiP:

Chemical formula:

C14 H17 N2 O2

InChI:

InChI=1S/C14H16N2O2/c1-4-18-14(17)13-10(2)15-16(11(13)3)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3/p+1

InChIKey:

BUIZDUYEIRRDAV-UHFFFAOYSA-O

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(OCC)c2c([nH+]n(c1ccccc1)c2C)C
OpenEye OEToolkits 1.5.0	CCOC(=O)c1c([nH+]n(c1C)c2ccccc2)C
CACTVS 3.341	CCOC(=O)c1c(C)[nH+]n(c1C)c2ccccc2

Name:

3,5-DIMETHYL-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER

DrugBank:

DB07051

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).