PLpro inhibitor 7 [PMID: 36977673]   Click here for help

GtoPdb Ligand ID: 12596

Compound class: Synthetic organic
Comment: This compound is a covalent inhibitor of the SARS-CoV-2 papain-like protease (PLpro) [1]
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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 13
Topological polar surface area 113.6
Molecular weight 473.52
XLogP 2.74
No. Lipinski's rules broken 0
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Canonical SMILES C[C@H](C1=CC=CC2=C1C=CC=C2)NC(=O)C3=C(C=CC=C3)CCC(=O)NNC(=O)/C=C/C(=O)OC
Isomeric SMILES C[C@H](C1=CC=CC2=CC=CC=C21)NC(=O)C3=CC=CC=C3CCC(=O)NNC(=O)/C=C/C(=O)OC
InChI InChI=1S/C27H27N3O5/c1-18(21-13-7-10-19-8-3-5-11-22(19)21)28-27(34)23-12-6-4-9-20(23)14-15-24(31)29-30-25(32)16-17-26(33)35-2/h3-13,16-18H,14-15H2,1-2H3,(H,28,34)(H,29,31)(H,30,32)/b17-16+/t18-/m1/s1
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Molecular structure representations generated using Open Babel