Ligand |
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| Ligand Name: Imipenem | ||
| Canonical SMILES: C[C@@H](O)[C@@H]1[C@H]2CC(SCCNC=N)=C(N2C1=O)C(O)=O | ||
| Standard InChI: InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9-/m1/s1 | ||
| HET Code: IM2 | PubChem: 104838 | |
| DrugBank: DB01598 | ChEMBL: CHEMBL148 | |
| Molecular Formula: C12H17N3O4S | Mol. Weight: 299.09396 | logP: -0.17603 |
| HBD: 4 | HBA: 5 | |
| #Rotatable Bonds: 7 | TPSA: 113.72 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 434 | A | 18.57 | - | Beta-Lactam |  |
Binding Affinity |
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- |