Ligand |
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| Ligand Name: cefixime | ||
| Canonical SMILES: Nc1nc(cs1)C(=N\OCC(O)=O)\C(=O)N[C@H]1[C@H]2SCC(C=C)=C(N2C1=O)C(O)=O | ||
| Standard InChI: InChI=1S/C16H15N5O7S2/c1-2-6-4-29-14-10(13(25)21(14)11(6)15(26)27)19-12(24)9(20-28-3-8(22)23)7-5-30-16(17)18-7/h2,5,10,14H,1,3-4H2,(H2,17,18)(H,19,24)(H,22,23)(H,26,27)/b20-9-/t10-,14-/m1/s1 | ||
| HET Code: NZM | PubChem: 6321411 | |
| DrugBank: - | ChEMBL: CHEMBL427069 | |
| Molecular Formula: C16H15N5O7S2 | Mol. Weight: 453.0413 | logP: -0.5448 |
| HBD: 4 | HBA: 10 | |
| #Rotatable Bonds: 8 | TPSA: 184.51 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 310 | A | 13.39 | - | Beta-Lactam |  |
Binding Affinity |
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