Ligand |
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| Ligand Name: (5S,6R)-6-acetyl-3-({[(aminomethyl)amino]methyl}sulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid | ||
| Canonical SMILES: CC(=O)[C@H]1[C@@H]2CC(SCNCN)=C(N2C1=O)C(O)=O | ||
| Standard InChI: InChI=1S/C11H15N3O4S/c1-5(15)8-6-2-7(19-4-13-3-12)9(11(17)18)14(6)10(8)16/h6,8,13H,2-4,12H2,1H3,(H,17,18)/t6-,8-/m0/s1 | ||
| HET Code: 3V5 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C11H15N3O4S | Mol. Weight: 285.07834 | logP: -0.7012 |
| HBD: 3 | HBA: 6 | |
| #Rotatable Bonds: 6 | TPSA: 112.73 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | CYS 354 | A | 19.25 | 13.36 | Beta-Lactam |  |
Binding Affinity |
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