Ligand |
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| Ligand Name: (8S,9R)-10(E)-Ethylidene-4(S)-methoxy-11-oxo-1-azatricyclo[7.2.0.03,8]undec -2-enecarboxylic acid | ||
| Canonical SMILES: CO[C@@H]1CCC[C@H]2[C@@H]3N(C(=O)\C3=C\C)C(C(O)=O)=C12 | ||
| Standard InChI: InChI=1S/C14H17NO4/c1-3-7-11-8-5-4-6-9(19-2)10(8)12(14(17)18)15(11)13(7)16/h3,8-9,11H,4-6H2,1-2H3,(H,17,18)/b7-3+/t8-,9-,11-/m1/s1 | ||
| HET Code: LK7 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C14H17NO4 | Mol. Weight: 263.11575 | logP: 1.3109 |
| HBD: 1 | HBA: 3 | |
| #Rotatable Bonds: 2 | TPSA: 66.84 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 64 | A | 17.14 | - | Beta-Lactam |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 62 nM |