Ligand |
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| Ligand Name: (5R)-(6Z)-6-(5,6-dihydro-8H-imidazo[2,1-c][1,4]oxazin-2-ylmethylene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-3-carboxylic acid | ||
| Canonical SMILES: OC(=O)C1=CN2[C@H](S1)\C(=C/c1cn3CCOCc3n1)C2=O | ||
| Standard InChI: InChI=1S/C13H11N3O4S/c17-11-8(12-16(11)5-9(21-12)13(18)19)3-7-4-15-1-2-20-6-10(15)14-7/h3-5,12H,1-2,6H2,(H,18,19)/b8-3-/t12-/m1/s1 | ||
| HET Code: WY4 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C13H11N3O4S | Mol. Weight: 305.04703 | logP: 0.6378 |
| HBD: 1 | HBA: 6 | |
| #Rotatable Bonds: 2 | TPSA: 84.66 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 64 | A | 28.85 | - | Beta-Lactam |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 6.2 nM |