Ligand |
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Ligand Name: ethyl (2E,4S)-4-{[N-(4-methoxy-1H-indole-2-carbonyl)-L-leucyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate | ||
Ligand Type: non-polymer | ||
Ligand ID: COVPDB1434 | PubChem: - | |
Synonym(s): - | ||
DrugBank: - | ChEMBL: - | |
Canonical SMILES: O=C1NCC[C@H]1C[C@@H](/C=C/C(=O)OCC)NC(=O)[C@H](CC(C)C)NC(=O)c([nH]2)cc(c23)c(OC)ccc3 | ||
Standard InChI: InChI=1S/C27H36N4O6/c1-5-37-24(32)10-9-18(14-17-11-12-28-25(17)33)29-26(34)21(13-16(2)3)31-27(35)22-15-19-20(30-22)7-6-8-23(19)36-4/h6-10,15-18,21,30H,5,11-14H2,1-4H3,(H,28,33)(H,29,34)(H,31,35)/b10-9+/t17-,18+,21-/m0/s1 | ||
Molecular Formula: C27H36N4O6 | Mol. Weight: 512.2635 | logP: 2.4513 |
HBD: 4 | HBA: 6 | |
#Rotatable Bonds: 12 | TPSA: 138.62 |
Bound Proteins |
Protein Name | Uniprot ID/ACC | Organism | PDB ID | HET Code | Binding Affinity | Binding Database | Complex Card |
Replicase polyprotein 1a | P0C6U8 (R1A_SARS) | Severe acute respiratory syndrome coronavirus (SARS-CoV) | 6XHO | V34 |
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