Ligand |
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| Ligand Name: DCM-1-10 | ||
| Canonical SMILES: CC(=O)OCC1=C(N2[C@@H](\C(=C/C(=O)OC(C)(C)C)C2=O)S(=O)(=O)C1)C(O)=O | ||
| Standard InChI: InChI=1S/C16H19NO9S/c1-8(18)25-6-9-7-27(23,24)14-10(5-11(19)26-16(2,3)4)13(20)17(14)12(9)15(21)22/h5,14H,6-7H2,1-4H3,(H,21,22)/b10-5-/t14-/m1/s1 | ||
| HET Code: 1OG | PubChem: 10431152 | |
| DrugBank: - | ChEMBL: CHEMBL1206390 | |
| Molecular Formula: C16H19NO9S | Mol. Weight: 401.07806 | logP: -0.247 |
| HBD: 1 | HBA: 8 | |
| #Rotatable Bonds: 4 | TPSA: 144.35 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 70 | A | 13.86 | - | Beta-Lactam |  |
Binding Affinity |
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