Ligand |
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| Ligand Name: Mecillinam | ||
| Canonical SMILES: CC1(C)S[C@@H]2[C@H](\N=C\N3CCCCCC3)C(=O)N2[C@H]1C(O)=O | ||
| Standard InChI: InChI=1S/C15H23N3O3S/c1-15(2)11(14(20)21)18-12(19)10(13(18)22-15)16-9-17-7-5-3-4-6-8-17/h9-11,13H,3-8H2,1-2H3,(H,20,21)/b16-9+/t10-,11+,13-/m1/s1 | ||
| HET Code: DH4 | PubChem: 36273 | |
| DrugBank: DB01163 | ChEMBL: CHEMBL356512 | |
| Molecular Formula: C15H23N3O3S | Mol. Weight: 325.14603 | logP: 1.4062 |
| HBD: 1 | HBA: 4 | |
| #Rotatable Bonds: 3 | TPSA: 73.21 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 84 | A | 14.09 | - | Beta-Lactam |  |
Binding Affinity |
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