Ligand |
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| Ligand Name: 2-[(E)-[1-(2-Amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-[[3-(1,5-dihydroxy-4-oxopyridin-2-yl)-1,2-oxazole-5-carbonyl]oxymethyl]-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid | ||
| Canonical SMILES: CC(C)(O\N=C(\C(=O)N[C@H]1[C@@H](COC(=O)c2cc(no2)-c2cc(=O)c(O)cn2[O-])N(C1=O)S(O)(=O)=O)c1csc(N)n1)C(O)=O | ||
| Standard InChI: InChI=1S/C22H20N7O14S2/c1-22(2,20(35)36)43-27-15(9-7-44-21(23)24-9)17(32)25-16-11(29(18(16)33)45(38,39)40)6-41-19(34)14-3-8(26-42-14)10-4-12(30)13(31)5-28(10)37/h3-5,7,11,16,31H,6H2,1-2H3,(H2,23,24)(H,25,32)(H,35,36)(H,38,39,40)/q-1/b27-15+/t11-,16+/m1/s1 | ||
| HET Code: 0W0 | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C22H20N7O14S2- | Mol. Weight: 670.0515 | logP: -1.4672 |
| HBD: 5 | HBA: 18 | |
| #Rotatable Bonds: 11 | TPSA: 319.2 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Beta-Lactam Addition | SER 294 | A | 16.77 | - | Beta-Lactam |  |
Binding Affinity |
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