Ligand |
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| Ligand Name: Cefamandole | ||
| Canonical SMILES: Cn1nnnc1SCC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](O)c1ccccc1)C2=O)C(O)=O | ||
| Standard InChI: InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/t11-,13-,16-/m1/s1 | ||
| HET Code: XD2 | PubChem: 456255 | |
| DrugBank: DB01326 | ChEMBL: CHEMBL1146 | |
| Molecular Formula: C18H18N6O5S2 | Mol. Weight: 462.078 | logP: -0.2256 |
| HBD: 3 | HBA: 10 | |
| #Rotatable Bonds: 7 | TPSA: 150.54 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 84 | A | 15.28 | - | Beta-Lactam |  |
Binding Affinity |
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