Ligand |
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| Ligand Name: monobactam L61 | ||
| Canonical SMILES: CC(C)COC(=O)N1[C@H](CC1=O)c2ccccc2 | ||
| Standard InChI: InChI=1S/C14H17NO3/c1-10(2)9-18-14(17)15-12(8-13(15)16)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t12-/m1/s1 | ||
| HET Code: L61 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C14H17NO3 | Mol. Weight: 247.12085 | logP: 2.7526 |
| HBD: 0 | HBA: 3 | |
| #Rotatable Bonds: 3 | TPSA: 46.61 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 201 | A | 14.07 | - | Beta-Lactam |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 11710 nM |