Ligand |
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| Ligand Name: Cefuroxime | ||
| Canonical SMILES: CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(COC(N)=O)=C(N2C1=O)C(O)=O)c1ccco1 | ||
| Standard InChI: InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9+/t10-,14-/m1/s1 | ||
| HET Code: DXF | PubChem: 5479529 | |
| DrugBank: DB01112 | ChEMBL: CHEMBL1436 | |
| Molecular Formula: C16H16N4O8S | Mol. Weight: 424.06888 | logP: -0.536 |
| HBD: 3 | HBA: 9 | |
| #Rotatable Bonds: 7 | TPSA: 173.76 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 84 | A | 21.59 | - | Beta-Lactam |  |
Binding Affinity |
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- |