Ligand |
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| Ligand Name: Taniborbactam | ||
| Canonical SMILES: NCCN[C@@H]1CC[C@H](CC(=O)N[C@H]2Cc3cccc(C(O)=O)c3OB2O)CC1 | ||
| Standard InChI: InChI=1S/C19H28BN3O5/c21-8-9-22-14-6-4-12(5-7-14)10-17(24)23-16-11-13-2-1-3-15(19(25)26)18(13)28-20(16)27/h1-3,12,14,16,22,27H,4-11,21H2,(H,23,24)(H,25,26)/t12-,14+,16-/m0/s1 | ||
| HET Code: KJK | PubChem: 76902493 | |
| DrugBank: - | ChEMBL: CHEMBL4594290 | |
| Molecular Formula: C19H28BN3O5 | Mol. Weight: 389.2122 | logP: 0.3214 |
| HBD: 5 | HBA: 6 | |
| #Rotatable Bonds: 7 | TPSA: 133.91 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Borylation | SER 64 | A | 13.68 | - | Boronic Acid |  |
Binding Affinity |
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