Ligand |
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| Ligand Name: (3S,4R)-1-TOSYL-3-ETHYL-AZETIDIN-2-ONE-4-CARBOXYLIC ACID | ||
| Canonical SMILES: CC[C@H]1[C@@H](N(C1=O)S(=O)(=O)c1ccc(C)cc1)C(O)=O | ||
| Standard InChI: InChI=1S/C13H15NO5S/c1-3-10-11(13(16)17)14(12(10)15)20(18,19)9-6-4-8(2)5-7-9/h4-7,10-11H,3H2,1-2H3,(H,16,17)/t10-,11+/m0/s1 | ||
| HET Code: 2BL | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C13H15NO5S | Mol. Weight: 297.0671 | logP: 1.00532 |
| HBD: 1 | HBA: 4 | |
| #Rotatable Bonds: 4 | TPSA: 91.75 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 195 | A | 16.87 | - | Beta-Lactam |  |
Binding Affinity |
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