Ligand |
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| Ligand Name: Ceftriaxone | ||
| Canonical SMILES: Nc1nc(cs1)/C(=N/OC)C(=O)N[C@H](C2=O)[C@H](N23)SCC(=C3C([O-])=O)CSc4nc(=O)c(=O)[n-]n4C | ||
| Standard InChI: InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H5,19,20,21,23,27,29,31,32)/p-2/b24-8-/t9-,15-/m1/s1 | ||
| HET Code: FZS | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C18H16N8O7S3-2 | Mol. Weight: 552.0315 | logP: -3.3169 |
| HBD: 2 | HBA: 15 | |
| #Rotatable Bonds: 8 | TPSA: 216.1 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 70 | A | 12.81 | - | Beta-Lactam |  |
Binding Affinity |
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