Ligand |
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| Ligand Name: ceftazidime | ||
| Canonical SMILES: CC(C)(O\N=C(/C(=O)N[C@H]1[C@H]2SCC(C[n+]3ccccc3)=C(N2C1=O)C(O)=O)c1csc(N)n1)C(O)=O | ||
| Standard InChI: InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/p+1/b26-13-/t14-,18-/m1/s1 | ||
| HET Code: CTJ | PubChem: 6857980 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C22H23N6O7S2+ | Mol. Weight: 547.10645 | logP: 0.0355 |
| HBD: 4 | HBA: 10 | |
| #Rotatable Bonds: 9 | TPSA: 188.39 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 70 | A | 21.44 | - | Beta-Lactam |  |
Binding Affinity |
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