Ligand |
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| Ligand Name: N-Benzylcarbamoyl-4-phenylsulfonylazetidin-2-one | ||
| Canonical SMILES: c1ccccc1CNC(=O)N2[C@H](CC2=O)S(=O)(=O)c3ccccc3 | ||
| Standard InChI: InChI=1S/C17H16N2O4S/c20-15-11-16(24(22,23)14-9-5-2-6-10-14)19(15)17(21)18-12-13-7-3-1-4-8-13/h1-10,16H,11-12H2,(H,18,21)/t16-/m0/s1 | ||
| HET Code: J54 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C17H16N2O4S | Mol. Weight: 344.08307 | logP: 1.9285 |
| HBD: 1 | HBA: 4 | |
| #Rotatable Bonds: 4 | TPSA: 83.55 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 195 | A | 11.26 | - | Beta-Lactam |  |
Binding Affinity |
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