Ligand |
||
 | ||
| Ligand Name: ceftobiprole | ||
| Canonical SMILES: Nc1nc(ns1)C(=N\O)\C(=O)N[C@H]1[C@H]2SCC(\C=C3/CCN([C@@H]4CCNC4)C3=O)=C(N2C1=O)C(O)=O | ||
| Standard InChI: InChI=1S/C20H22N8O6S2/c21-20-24-14(26-36-20)11(25-34)15(29)23-12-17(31)28-13(19(32)33)9(7-35-18(12)28)5-8-2-4-27(16(8)30)10-1-3-22-6-10/h5,10,12,18,22,34H,1-4,6-7H2,(H,23,29)(H,32,33)(H2,21,24,26)/b8-5+,25-11-/t10-,12-,18-/m1/s1 | ||
| HET Code: RB6 | PubChem: 135536952 | |
| DrugBank: - | ChEMBL: CHEMBL407727 | |
| Molecular Formula: C20H22N8O6S2 | Mol. Weight: 534.11035 | logP: -1.4422 |
| HBD: 5 | HBA: 12 | |
| #Rotatable Bonds: 6 | TPSA: 203.44 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Ring Opening | SER 75 | A | 25.68 | - | Beta-Sultam |  |
Binding Affinity |
||
- |