BioLiP

PDB

BioLiP

PDB CCD ID:

COX

Number of entries in BioLiP:

Chemical formula:

C16 H14 N2 O3 S

InChI:

InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)

InChIKey:

LNPDTQAFDNKSHK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.341	Cc1onc(c2ccccc2)c1c3ccc(cc3)[S](N)(=O)=O
ACDLabs 10.04	O=S(=O)(N)c3ccc(c2c(onc2c1ccccc1)C)cc3
OpenEye OEToolkits 1.5.0	Cc1c(c(no1)c2ccccc2)c3ccc(cc3)S(=O)(=O)N

Name:

4-(5-METHYL-3-PHENYLISOXAZOL-4-YL)BENZENESULFONAMIDE;
VALDECOXIB

ChEMBL:

CHEMBL865

DrugBank:

DB00580

ZINC:

ZINC000000006694

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).