UAWJ9-36-3   Click here for help

GtoPdb Ligand ID: 11701

PDB Ligand
Compound class: Synthetic organic
Comment: UAWJ9-36-3 is a broad-spectrum coronavirus main protease (Mpro) inhibitor [1]. It was developed by analysing the overlapping binding conformations of the peptidomimetic viral serine protease inhibitors GC-376, telaprevir, and boceprevir within the Mpro from SARS-CoV-2.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 107.97
Molecular weight 429.23
XLogP 1.56
No. Lipinski's rules broken 0
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Canonical SMILES OC[C@@H](NC(=O)[C@H]1N(C[C@H]2[C@@H]1C2(C)C)C(=O)OCc1ccccc1)C[C@@H]1CCNC1=O
Isomeric SMILES OC[C@H](C[C@H]1C(=O)NCC1)NC(=O)[C@@H]1[C@H]2C([C@H]2CN1C(=O)OCc1ccccc1)(C)C
InChI InChI=1S/C23H31N3O5/c1-23(2)17-11-26(22(30)31-13-14-6-4-3-5-7-14)19(18(17)23)21(29)25-16(12-27)10-15-8-9-24-20(15)28/h3-7,15-19,27H,8-13H2,1-2H3,(H,24,28)(H,25,29)/t15-,16-,17-,18-,19-/m0/s1
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Molecular structure representations generated using Open Babel