Ligand |
||
 | ||
| Ligand Name: 2-[(4R)-4-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxopyridin-2-yl)methoxy]imino}acetamido]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylic acid | ||
| Canonical SMILES: Nc1nc(cs1)C(=N\OCc1cc(=O)c(O)cn1[O-])\C(=O)N[C@@H]1CON(C1=O)[C@@]1(CCC(=O)O1)C(O)=O | ||
| Standard InChI: InChI=1S/C19H17N6O11S/c20-18-22-10(7-37-18)14(23-34-5-8-3-11(26)12(27)4-24(8)33)15(29)21-9-6-35-25(16(9)30)19(17(31)32)2-1-13(28)36-19/h3-4,7,9,27H,1-2,5-6H2,(H2,20,22)(H,21,29)(H,31,32)/q-1/b23-14-/t9-,19-/m1/s1 | ||
| HET Code: 2U2 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C19H17N6O11S- | Mol. Weight: 537.0682 | logP: -1.7641 |
| HBD: 4 | HBA: 15 | |
| #Rotatable Bonds: 8 | TPSA: 248.03 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Ring Opening | SER 294 | A | 14.81 | - | Isoxazolidin-3-one |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 140 nM |