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BioLiP

PDB CCD ID: RCX
Number of entries in BioLiP: 2
Chemical formula: C17 H14 O4 S
InChI: InChI=1S/C17H14O4S/c1-22(19,20)14-9-7-12(8-10-14)15-11-21-17(18)16(15)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKey: RZJQGNCSTQAWON-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5CS(=O)(=O)c1ccc(cc1)C2=C(C(=O)OC2)c3ccccc3
CACTVS 3.385C[S](=O)(=O)c1ccc(cc1)C2=C(C(=O)OC2)c3ccccc3
Name:Rofecoxib;
Vioxx
ChEMBL: CHEMBL122
DrugBank: DB00533
ZINC: ZINC000000007455
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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