Ligand |
||
 | ||
| Ligand Name: 2,5-dinitrophenyl-beta-d-xyloside | ||
| Canonical SMILES: O[C@@H]1CO[C@H]([C@H](O)[C@H]1O)Oc2c([N+]([O-])=O)ccc([N+]([O-])=O)c2 | ||
| Standard InChI: InChI=1S/C11H12N2O9/c14-7-4-21-11(10(16)9(7)15)22-8-3-5(12(17)18)1-2-6(8)13(19)20/h1-3,7,9-11,14-16H,4H2/t7-,9+,10-,11+/m1/s1 | ||
| HET Code: XYS | PubChem: 101207195 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C11H12N2O9 | Mol. Weight: 316.0543 | logP: -0.6792 |
| HBD: 3 | HBA: 9 | |
| #Rotatable Bonds: 4 | TPSA: 165.43 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | GLU 278 | F | 12.99 | - | Hemiacetal |  |
Binding Affinity |
||
- |