Ligand |
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| Ligand Name: SA4-17 | ||
| Canonical SMILES: C[C@]1(COC(N)=O)[C@@H](N2[C@@H](\C(=C/c3cc(ccn3)C(N)=O)C2=O)S1(=O)=O)C(O)=O | ||
| Standard InChI: InChI=1S/C16H16N4O8S/c1-16(6-28-15(18)25)10(14(23)24)20-12(22)9(13(20)29(16,26)27)5-8-4-7(11(17)21)2-3-19-8/h2-5,10,13H,6H2,1H3,(H2,17,21)(H2,18,25)(H,23,24)/b9-5-/t10-,13+,16-/m0/s1 | ||
| HET Code: MXC | PubChem: 49818405 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C16H16N4O8S | Mol. Weight: 424.06888 | logP: -1.5322 |
| HBD: 3 | HBA: 8 | |
| #Rotatable Bonds: 5 | TPSA: 200.05 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 81 | A | 30.4 | - | Beta-Lactam |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 1600 nM |