Ligand |
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| Ligand Name: PSR-4-157 | ||
| Canonical SMILES: C[C@]1(COC(=O)CCCCC(O)=O)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O | ||
| Standard InChI: InChI=1S/C14H19NO9S/c1-14(7-24-11(19)5-3-2-4-10(17)18)12(13(20)21)15-8(16)6-9(15)25(14,22)23/h9,12H,2-7H2,1H3,(H,17,18)(H,20,21)/t9-,12+,14+/m1/s1 | ||
| HET Code: 2AW | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C14H19NO9S | Mol. Weight: 377.07806 | logP: -0.6267 |
| HBD: 2 | HBA: 7 | |
| #Rotatable Bonds: 8 | TPSA: 155.35 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 70 | A | 19.17 | - | Beta-Lactam |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 1700 nM |