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Ligand Download |
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| Ligand Name: 4-Cl-Bn7GpppG mRNA 5' cap analog | ||
| HET ID: OYW | PubChem: 146672962 | |
| DrugBank: - | ChEMBL: - | |
| Canonical SMILES: c1cc(ccc1C[n+]2cn(c3c2C(=O)NC(=N3)N)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cnc7c6N=C(NC7=O)N)O)O)O)O)Cl | ||
| Standard InChI: InChI=1S/C27H32ClN10O18P3/c28-11-3-1-10(2-4-11)5-36-9-38(21-15(36)23(44)35-27(30)33-21)25-19(42)17(40)13(54-25)7-52-58(47,48)56-59(49,50)55-57(45,46)51-6-12-16(39)18(41)24(53-12)37-8-31-14-20(37)32-26(29)34-22(14)43/h1-4,8-9,12-13,16-19,24-25,39-42H,5-7H2,(H8-,29,30,32,33,34,35,43,44,45,46,47,48,49,50)/p+1/t12?,13-,16?,17-,18?,19-,24?,25-/m1/s1 | ||
| Molecular Formula: C27H33ClN10O18P3+ | Mol. Weight: 913.98 | Heavy Atoms: 59 |
| Charge: 1 | Is Chiral: True | logP: -6.5 |
| HBD: 11 | HBA: 21 | TPSA: 410.0 |
| #Bonds: 98 | #Rotatable Bonds: 14 | Shape Complexity: 0.852 |
| Stereocomplexity: 0.148 | ||