Ligand |
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| Ligand Name: BAL30072 | ||
| Canonical SMILES: CC1(C)[C@H](NC(=O)C(=N/OCc2cc(=O)c(O)cn2[O-])\c2csc(N)n2)C(=O)N1OS(O)(=O)=O | ||
| Standard InChI: InChI=1S/C16H17N6O10S2/c1-16(2)12(14(26)22(16)32-34(28,29)30)19-13(25)11(8-6-33-15(17)18-8)20-31-5-7-3-9(23)10(24)4-21(7)27/h3-4,6,12,24H,5H2,1-2H3,(H2,17,18)(H,19,25)(H,28,29,30)/q-1/b20-11-/t12-/m1/s1 | ||
| HET Code: 2U3 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C16H17N6O10S2- | Mol. Weight: 517.0453 | logP: -1.3006 |
| HBD: 4 | HBA: 14 | |
| #Rotatable Bonds: 8 | TPSA: 238.8 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 294 | A | 18.13 | - | Beta-Lactam |  |
Binding Affinity |
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