Ligand |
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| Ligand Name: bn7GpppG mRNA 5' cap analog | ||
| HET ID: OYE | PubChem: 146035916 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: O[C@@H]1[C@@H](COP(=O)(OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2nc(N)[nH]c3=O)[O-])[O-])[O-])O[C@H]([C@@H]1O)n1c[n+](c2c1[nH]c(N)nc2=O)Cc1ccccc1 | ||
| Standard InChI: InChI=1S/C27H33N10O18P3/c28-26-31-20-14(22(42)33-26)30-9-36(20)24-18(40)16(38)12(52-24)7-50-56(44,45)54-58(48,49)55-57(46,47)51-8-13-17(39)19(41)25(53-13)37-10-35(6-11-4-2-1-3-5-11)15-21(37)32-27(29)34-23(15)43/h1-5,9-10,12-13,16-19,24-25,38-41H,6-8H2,(H8-,28,29,31,32,33,34,42,43,44,45,46,47,48,49)/p-2/t12-,13-,16-,17-,18-,19-,24-,25-/m1/s1 | ||
| Molecular Formula: C27H31N10O18P3-- | Mol. Weight: 876.5125 | Heavy Atoms: 58 |
| Charge: -2 | Is Chiral: True | logP: -0.559 |
| HBD: 8 | HBA: 25 | TPSA: 456.29 |
| #Bonds: 74 | #Rotatable Bonds: 14 | Shape Complexity: 0.4074074 |
| Stereocomplexity: 0.4074074 | Ligand Type: Small Molecule | |
Binding Affinity |
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