Ligand |
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| Ligand Name: PSR-3-283A | ||
| Canonical SMILES: CC1(C)[C@@H](N2[C@@H]([C@H](CO)C2=O)S1(=O)=O)C(O)=O | ||
| Standard InChI: InChI=1S/C9H13NO6S/c1-9(2)5(8(13)14)10-6(12)4(3-11)7(10)17(9,15)16/h4-5,7,11H,3H2,1-2H3,(H,13,14)/t4-,5+,7-/m1/s1 | ||
| HET Code: 3GE | PubChem: 9852179 | |
| DrugBank: - | ChEMBL: CHEMBL416561 | |
| Molecular Formula: C9H13NO6S | Mol. Weight: 263.04636 | logP: -1.5766 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 2 | TPSA: 111.98 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 70 | A | 14.39 | - | Beta-Lactam |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 560 nM |