Ligand |
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| Ligand Name: conduritol-beta-epoxide | ||
| Canonical SMILES: [C@@H]12[C@H](O2)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O | ||
| Standard InChI: InChI=1S/C6H10O5/c7-1-2(8)4(10)6-5(11-6)3(1)9/h1-10H/t1-,2-,3+,4+,5-,6+/m0/s1 | ||
| HET Code: CBU | PubChem: 119054 | |
| DrugBank: - | ChEMBL: CHEMBL291020 | |
| Molecular Formula: C6H10O5 | Mol. Weight: 162.05283 | logP: -2.789 |
| HBD: 4 | HBA: 5 | |
| #Rotatable Bonds: 0 | TPSA: 93.45 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Epoxide Opening | GLU 340 | B | 17.34 | 9.57 | Epoxide |  |
Binding Affinity |
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