Ligand |
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| Ligand Name: Vaborbactam | ||
| Canonical SMILES: OB1O[C@H](CC(O)=O)CC[C@@H]1NC(=O)Cc1cccs1 | ||
| Standard InChI: InChI=1S/C12H16BNO5S/c15-11(7-9-2-1-5-20-9)14-10-4-3-8(6-12(16)17)19-13(10)18/h1-2,5,8,10,18H,3-4,6-7H2,(H,14,15)(H,16,17)/t8-,10-/m0/s1 | ||
| HET Code: 4D6 | PubChem: 56649692 | |
| DrugBank: DB12107 | ChEMBL: CHEMBL3317857 | |
| Molecular Formula: C12H16BNO5S | Mol. Weight: 297.08423 | logP: 0.4488 |
| HBD: 3 | HBA: 5 | |
| #Rotatable Bonds: 5 | TPSA: 95.86 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 70 | A | 13.87 | - | Boronic Acid |  |
Binding Affinity |
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