Ligand |
||
 | ||
| Ligand Name: 2-{[(Z)-[(2-amino-1,3-thiazol-4-yl)({[(2R,3S)-2-[({[(1,5-dihydroxy-4-oxo-1,4-dihydropyridin-2-yl)methyl]carbamoyl}amino)methyl]-4-oxo-1-sulfoazetidin-3-yl]carbamoyl})methylidene]amino]oxy}-2-methylpropanoic acid | ||
| Canonical SMILES: CC(C)(O\N=C(/C(=O)N[C@H]1[C@@H](CNC(=O)NCc2cc(=O)c(O)cn2[O-])N(C1=O)S(O)(=O)=O)c1csc(N)n1)C(O)=O | ||
| Standard InChI: InChI=1S/C20H23N8O12S2/c1-20(2,17(33)34)40-26-13(9-7-41-18(21)24-9)15(31)25-14-10(28(16(14)32)42(37,38)39)5-23-19(35)22-4-8-3-11(29)12(30)6-27(8)36/h3,6-7,10,14,30H,4-5H2,1-2H3,(H2,21,24)(H,25,31)(H,33,34)(H2,22,23,35)(H,37,38,39)/q-1/b26-13-/t10-,14+/m1/s1 | ||
| HET Code: PFV | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C20H23N8O12S2- | Mol. Weight: 631.08826 | logP: -2.4798 |
| HBD: 7 | HBA: 15 | |
| #Rotatable Bonds: 11 | TPSA: 308.0 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 294 | A | 16.83 | - | Beta-Lactam |  |
Binding Affinity |
|
| Database Name | Value |
| PDBBind | IC50 : 54 nM |