Ligand |
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| Ligand Name: SA2-13 | ||
| Canonical SMILES: C[C@]1(COC(=O)CCCC(O)=O)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O | ||
| Standard InChI: InChI=1S/C13H17NO9S/c1-13(6-23-10(18)4-2-3-9(16)17)11(12(19)20)14-7(15)5-8(14)24(13,21)22/h8,11H,2-6H2,1H3,(H,16,17)(H,19,20)/t8-,11+,13+/m1/s1 | ||
| HET Code: SA2 | PubChem: 16049891 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C13H17NO9S | Mol. Weight: 363.0624 | logP: -1.0168 |
| HBD: 2 | HBA: 7 | |
| #Rotatable Bonds: 7 | TPSA: 155.35 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 70 | A | 23.91 | - | Beta-Lactam |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | Ki : 530 nM |