Ligand |
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| Ligand Name: ({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-2-{[3-(prop-2-enamido)propyl]amino}-3H-purin-9-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)aminophosphonic acid | ||
| Canonical SMILES: O[C@@H]1[C@@H](COP(O)(=O)OP(O)(=O)NP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1nc(NCCCNC(=O)C=C)[nH]c2=O | ||
| Standard InChI: InChI=1S/C16H26N7O14P3/c1-2-9(24)17-4-3-5-18-16-20-13-10(14(27)21-16)19-7-23(13)15-12(26)11(25)8(36-15)6-35-40(33,34)37-39(31,32)22-38(28,29)30/h2,7-8,11-12,15,25-26H,1,3-6H2,(H,17,24)(H,33,34)(H2,18,20,21,27)(H4,22,28,29,30,31,32)/t8-,11-,12-,15-/m1/s1 | ||
| HET Code: 2UK | PubChem: - | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C16H26N7O14P3 | Mol. Weight: 633.0751 | logP: -2.2407 |
| HBD: 10 | HBA: 14 | |
| #Rotatable Bonds: 14 | TPSA: 317.01 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Michael Addition | CYS 35 | A | 88.15 | 9.52 | Vinyl Carbonyl |  |
Binding Affinity |
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