compound 3 [PMID: 16884309]   Click here for help

GtoPdb Ligand ID: 11640

Comment: Compound 3 is an analogue of the SARS coronavirus (CoV) 3CL protease inhibitor TG-0205221 [2].
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2D Structure
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Canonical SMILES CCOC(=O)C=CC(NC(=O)C(NC(=O)C(C(C)C)NC(=O)OCc1ccccc1)CC(C)C)CC1CCNC1=O
Isomeric SMILES CCOC(=O)C=CC(NC(=O)C(NC(=O)C(C(C)C)NC(=O)OCc1ccccc1)CC(C)C)CC1CCNC1=O
InChI InChI=1S/C30H44N4O7/c1-6-40-25(35)13-12-23(17-22-14-15-31-27(22)36)32-28(37)24(16-19(2)3)33-29(38)26(20(4)5)34-30(39)41-18-21-10-8-7-9-11-21/h7-13,19-20,22-24,26H,6,14-18H2,1-5H3,(H,31,36)(H,32,37)(H,33,38)(H,34,39)
1. Vankadara S, Wong YX, Liu B, See YY, Tan LH, Tan QW, Wang G, Karuna R, Guo X, Tan ST et al.. (2021)
A head-to-head comparison of the inhibitory activities of 15 peptidomimetic SARS-CoV-2 3CLpro inhibitors.
Bioorg Med Chem Lett, 48: 128263. [PMID:34271072]
2. Yang S, Chen SJ, Hsu MF, Wu JD, Tseng CT, Liu YF, Chen HC, Kuo CW, Wu CS, Chang LW et al.. (2006)
Synthesis, crystal structure, structure-activity relationships, and antiviral activity of a potent SARS coronavirus 3CL protease inhibitor.
J Med Chem, 49 (16): 4971-80. [PMID:16884309]