Ligand |
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| Ligand Name: [(1S,2S,3R,5S)-5-carboxy-1,2,3-trihydroxycyclohexyl]methanaminium | ||
| Canonical SMILES: [NH3+]C[C@@]1(O)C[C@H](C[C@@H](O)[C@@H]1O)C(O)=O | ||
| Standard InChI: InChI=1S/C8H15NO5/c9-3-8(14)2-4(7(12)13)1-5(10)6(8)11/h4-6,10-11,14H,1-3,9H2,(H,12,13)/p+1/t4-,5+,6-,8-/m0/s1 | ||
| HET Code: L9Z | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C8H16NO5+ | Mol. Weight: 206.1023 | logP: -2.8242 |
| HBD: 5 | HBA: 4 | |
| #Rotatable Bonds: 2 | TPSA: 125.63 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Aliphatic Subsititution | LYS 170 | A | 11.08 | 6.62 | Aminium Ion |  |
Binding Affinity |
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