Ligand |
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| Ligand Name: {[(1S,2S,3R,5S)-5-carboxy-1,2,3-trihydroxycyclohexyl]methyl}(hydroxy)azanium | ||
| Canonical SMILES: O[NH2+]C[C@@]1(O)C[C@H](C[C@@H](O)[C@@H]1O)C(O)=O | ||
| Standard InChI: InChI=1S/C8H15NO6/c10-5-1-4(7(12)13)2-8(14,3-9-15)6(5)11/h4-6,9-11,14-15H,1-3H2,(H,12,13)/p+1/t4-,5+,6-,8-/m0/s1 | ||
| HET Code: FSQ | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C8H16NO6+ | Mol. Weight: 222.09721 | logP: -3.1135 |
| HBD: 6 | HBA: 5 | |
| #Rotatable Bonds: 3 | TPSA: 134.83 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | LYS 170 | A | 10.69 | 6.53 | Aminium Ion |  |
Binding Affinity |
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