Ligand |
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| Ligand Name: Moxalactam | ||
| Canonical SMILES: CO[C@]1(NC(=O)[C@@H](C(O)=O)c2ccc(O)cc2)[C@H]2OCC(CSc3nnnn3C)=C(N2C1=O)C(O)=O | ||
| Standard InChI: InChI=1S/C20H20N6O9S/c1-25-19(22-23-24-25)36-8-10-7-35-18-20(34-2,17(33)26(18)13(10)16(31)32)21-14(28)12(15(29)30)9-3-5-11(27)6-4-9/h3-6,12,18,27H,7-8H2,1-2H3,(H,21,28)(H,29,30)(H,31,32)/t12-,18+,20-/m0/s1 | ||
| HET Code: MX1 | PubChem: 157009 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C20H20N6O9S | Mol. Weight: 520.10126 | logP: -1.1277 |
| HBD: 4 | HBA: 12 | |
| #Rotatable Bonds: 9 | TPSA: 206.3 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 67 | A | 18.0 | - | Beta-Lactam |  |
Binding Affinity |
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- |