Ligand |
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| Ligand Name: cefotaxime | ||
| Canonical SMILES: CO\N=C(\C(=O)N[C@H]1[C@H]2SCC(COC(C)=O)=C(N2C1=O)C(O)=O)c1csc(N)n1 | ||
| Standard InChI: InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9+/t10-,14-/m1/s1 | ||
| HET Code: PTX | PubChem: 5742673 | |
| DrugBank: DB00493 | ChEMBL: CHEMBL1730 | |
| Molecular Formula: C16H17N5O7S2 | Mol. Weight: 455.05695 | logP: -0.6225 |
| HBD: 3 | HBA: 11 | |
| #Rotatable Bonds: 7 | TPSA: 173.51 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 64 | A | 25.89 | - | Beta-Lactam |  |
Binding Affinity |
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