Ligand |
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| Ligand Name: ({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-2-{[3-(prop-2-enamido)propyl]amino}-6,9-dihydro-3H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid | ||
| Canonical SMILES: O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1nc(NCCCNC(=O)C=C)[nH]c2=O | ||
| Standard InChI: InChI=1S/C16H25N6O15P3/c1-2-9(23)17-4-3-5-18-16-20-13-10(14(26)21-16)19-7-22(13)15-12(25)11(24)8(35-15)6-34-39(30,31)37-40(32,33)36-38(27,28)29/h2,7-8,11-12,15,24-25H,1,3-6H2,(H,17,23)(H,30,31)(H,32,33)(H2,27,28,29)(H2,18,20,21,26)/t8-,11-,12-,15-/m1/s1 | ||
| HET Code: 2UJ | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C16H25N6O15P3 | Mol. Weight: 634.0591 | logP: -1.8137 |
| HBD: 9 | HBA: 15 | |
| #Rotatable Bonds: 14 | TPSA: 314.21 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 35 | A | 101.4 | - | Vinyl Carbonyl |  |
Binding Affinity |
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