TG-0205221   Click here for help

GtoPdb Ligand ID: 11176

Synonyms: Cbz-Thr(tBu)-Cha-Ala(((S)-2-oxopyrrolidin-3-yl))-ol | N-benzyloxycarbonyl-O3-tert-butyl-L-threonyl-3-cyclohexyl-L-alanyl-3-((S)-2-oxopyrrolidin-3-yl)-L-alaninol | TG0205221
PDB Ligand
Comment: TG-0205221 is an inhibitor of coronavirus main proteases, having originally been identified as a SARS-CoV Mpro inhibitor [2]. TG-0205221 has been crystallised in complex with SARS-CoV and SARS-CoV-2 Mpro (RCSB Protein Data Bank accession 7C8T).
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2D Structure
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Canonical SMILES OC[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](OC(C)(C)C)C)NC(=O)OCc1ccccc1)CC1CCCCC1)C[C@@H]1CCNC1=O
Isomeric SMILES OC[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](OC(C)(C)C)C)NC(=O)OCc1ccccc1)CC1CCCCC1)C[C@@H]1CCNC1=O
InChI InChI=1S/C32H50N4O7/c1-21(43-32(2,3)4)27(36-31(41)42-20-23-13-9-6-10-14-23)30(40)35-26(17-22-11-7-5-8-12-22)29(39)34-25(19-37)18-24-15-16-33-28(24)38/h6,9-10,13-14,21-22,24-27,37H,5,7-8,11-12,15-20H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21-,24+,25+,26+,27+/m1/s1
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]