BioLiP

PDB

BioLiP

PDB CCD ID:

7DE

Number of entries in BioLiP:

Chemical formula:

C14 H15 N3 O4

InChI:

InChI=1S/C14H15N3O4/c1-4-21-14(18)13-9(2)15-16(10(13)3)11-6-5-7-12(8-11)17(19)20/h5-8H,4H2,1-3H3

InChIKey:

MSYGAHOHLUJIKV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CCOC(=O)c1c(C)nn(c1C)c2cccc(c2)[N+]([O-])=O
OpenEye OEToolkits 1.5.0	CCOC(=O)c1c(nn(c1C)c2cccc(c2)[N+](=O)[O-])C
ACDLabs 10.04	[O-][N+](=O)c1cccc(c1)n2nc(c(c2C)C(=O)OCC)C

Name:

3,5-DIMETHYL-1-(3-NITROPHENYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER

ChEMBL:

CHEMBL1230564

DrugBank:

DB01959

ZINC:

ZINC000000027048

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).