Ligand |
||
 | ||
| Ligand Name: Ceftaroline | ||
| Canonical SMILES: CCO\N=C(/C(=O)N[C@H]1[C@H]2SCC(Sc3nc(cs3)-c3cc[n+](C)cc3)=C(N2C1=O)C(O)=O)c1nsc(N)n1 | ||
| Standard InChI: InChI=1S/C22H20N8O5S4/c1-3-35-27-13(16-26-21(23)39-28-16)17(31)25-14-18(32)30-15(20(33)34)12(9-36-19(14)30)38-22-24-11(8-37-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H3-,23,25,26,28,31,33,34)/p+1/b27-13-/t14-,19-/m1/s1 | ||
| HET Code: AI8 | PubChem: 10031560 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C22H21N8O5S4+ | Mol. Weight: 605.0512 | logP: 1.2973 |
| HBD: 3 | HBA: 13 | |
| #Rotatable Bonds: 9 | TPSA: 176.87 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 75 | A | 21.59 | - | Beta-Lactam |  |
Binding Affinity |
||
- |