Ligand |
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| Ligand Name: cephaloridine | ||
| Canonical SMILES: OC(=O)C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12 | ||
| Standard InChI: InChI=1S/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/p+1/t15-,18-/m1/s1 | ||
| HET Code: CED | PubChem: 5774 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C19H18N3O4S2+ | Mol. Weight: 416.07333 | logP: 1.0169 |
| HBD: 2 | HBA: 5 | |
| #Rotatable Bonds: 6 | TPSA: 90.59 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 70 | A | 10.58 | - | Beta-Lactam |  |
Binding Affinity |
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