Ligand |
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| Ligand Name: PHENOXYACETYL LACTIVICIN | ||
| Canonical SMILES: OC(=O)[C@@]1(CCC(=O)O1)N1OC[C@H](NC(=O)COc2ccccc2)C1=O | ||
| Standard InChI: InChI=1S/C16H16N2O8/c19-12(9-24-10-4-2-1-3-5-10)17-11-8-25-18(14(11)21)16(15(22)23)7-6-13(20)26-16/h1-5,11H,6-9H2,(H,17,19)(H,22,23)/t11-,16-/m0/s1 | ||
| HET Code: PL7 | PubChem: 49864512 | |
| DrugBank: - | ChEMBL: CHEMBL1221990 | |
| Molecular Formula: C16H16N2O8 | Mol. Weight: 364.09067 | logP: -0.5581 |
| HBD: 2 | HBA: 7 | |
| #Rotatable Bonds: 6 | TPSA: 131.47 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Ring Opening | SER 460 | A | 15.31 | - | Isoxazolidin-3-one |  |
Binding Affinity |
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