Ligand |
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| Ligand Name: panipenem | ||
| Canonical SMILES: C[C@@H](O)[C@@H]1[C@H]2CC(S[C@H]3CCN(C3)C(C)=N)=C(N2C1=O)C(O)=O | ||
| Standard InChI: InChI=1S/C15H21N3O4S/c1-7(19)12-10-5-11(13(15(21)22)18(10)14(12)20)23-9-3-4-17(6-9)8(2)16/h7,9-10,12,16,19H,3-6H2,1-2H3,(H,21,22)/t7-,9+,10-,12-/m1/s1 | ||
| HET Code: E0Y | PubChem: 72015 | |
| DrugBank: - | ChEMBL: CHEMBL339323 | |
| Molecular Formula: C15H21N3O4S | Mol. Weight: 339.12527 | logP: 0.69877 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 4 | TPSA: 104.93 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | CYS 354 | A | 12.19 | 14.78 | Beta-Lactam |  |
Binding Affinity |
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