Ligand |
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| Ligand Name: (1S,5R)-2-{[(4S)-azepan-4-yl]carbamoyl}-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid | ||
| Canonical SMILES: OS(=O)(=O)N1[C@@H]2CCN([C@@H]2C1=O)C(=O)N[C@H]1CCCNCC1 | ||
| Standard InChI: InChI=1S/C12H20N4O5S/c17-11-10-9(16(11)22(19,20)21)4-7-15(10)12(18)14-8-2-1-5-13-6-3-8/h8-10,13H,1-7H2,(H,14,18)(H,19,20,21)/t8-,9+,10-/m0/s1 | ||
| HET Code: ZX0 | PubChem: 24763066 | |
| DrugBank: - | ChEMBL: CHEMBL598776 | |
| Molecular Formula: C12H20N4O5S | Mol. Weight: 332.11545 | logP: -1.074 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 2 | TPSA: 119.05 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 90 | A | 13.54 | - | Beta-Lactam |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 1000 nM |