BioLiP

PDB

BioLiP

PDB CCD ID:

PXB

Number of entries in BioLiP:

Chemical formula:

C19 H18 N2 O4 S

InChI:

InChI=1S/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,21,22)

InChIKey:

TZRHLKRLEZJVIJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(NS(=O)(=O)c3ccc(c2c(onc2c1ccccc1)C)cc3)CC
OpenEye OEToolkits 1.5.0	CCC(=O)NS(=O)(=O)c1ccc(cc1)c2c(onc2c3ccccc3)C
CACTVS 3.341	CCC(=O)N[S](=O)(=O)c1ccc(cc1)c2c(C)onc2c3ccccc3

Name:

parecoxib;
N-{[4-(5-methyl-3-phenylisoxazol-4-yl)phenyl]sulfonyl}propanamide

ChEMBL:

CHEMBL1206690

DrugBank:

DB08439

ZINC:

ZINC000005761797

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).