SEQ2FUN

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C14 H15 Cl N2 O2

InChI:

InChI=1S/C14H15ClN2O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-8-6-5-7-11(12)15/h5-8H,4H2,1-3H3

InChIKey:

XQCKNCFQOJFQFK-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	Clc1ccccc1n2nc(c(c2C)C(=O)OCC)C
CACTVS 3.341	CCOC(=O)c1c(C)nn(c1C)c2ccccc2Cl
OpenEye OEToolkits 1.5.0	CCOC(=O)c1c(nn(c1C)c2ccccc2Cl)C

Name:

1-(2-CHLOROPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER

ChEMBL:

DrugBank:

ZINC:

ZINC000012503927

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).