Ligand |
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| Ligand Name: PSR3-226 | ||
| Canonical SMILES: C[C@@]1([C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O)C(=O)OCC(N)=O | ||
| Standard InChI: InChI=1S/C10H12N2O8S/c1-10(9(17)20-3-4(11)13)7(8(15)16)12-5(14)2-6(12)21(10,18)19/h6-7H,2-3H2,1H3,(H2,11,13)(H,15,16)/t6-,7+,10-/m1/s1 | ||
| HET Code: SR3 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C10H12N2O8S | Mol. Weight: 320.03143 | logP: -2.7864 |
| HBD: 2 | HBA: 7 | |
| #Rotatable Bonds: 4 | TPSA: 161.14 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 69 | A | 17.93 | - | Beta-Lactam |  |
Binding Affinity |
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