Ligand |
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| Ligand Name: monobactam L29 | ||
| Canonical SMILES: c1ccccc1OC(=O)N2[C@H](CC2=O)c3ccccc3 | ||
| Standard InChI: InChI=1S/C16H13NO3/c18-15-11-14(12-7-3-1-4-8-12)17(15)16(19)20-13-9-5-2-6-10-13/h1-10,14H,11H2/t14-/m1/s1 | ||
| HET Code: L6C | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C16H13NO3 | Mol. Weight: 267.08954 | logP: 3.159 |
| HBD: 0 | HBA: 3 | |
| #Rotatable Bonds: 2 | TPSA: 46.61 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 201 | A | 26.63 | - | Beta-Lactam |  |
Binding Affinity |
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| Database Name | Value |
| PDBBind | IC50 : 1117 nM |