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| Ligand ID | OYE |
| 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 |
| InChIKey | DBIWUCQKTGTGGL-JIUDXVAXSA-L |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P]([O-])(=O)O[P]([O-])(=O)O[P]([O-])(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5c[n+](Cc6ccccc6)c7C(=O)N=C(N)Nc57)[C@@H](O)[C@H]3O | | OpenEye OEToolkits 2.0.7 | c1ccc(cc1)C[n+]2cn(c3c2C(=O)N=C(N3)N)C4C(C(C(O4)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OCC5C(C(C(O5)n6cnc7c6N=C(NC7=O)N)O)O)O)O | | OpenEye OEToolkits 2.0.7 | c1ccc(cc1)C[n+]2cn(c3c2C(=O)N=C(N3)N)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cnc7c6N=C(NC7=O)N)O)O)O)O | | CACTVS 3.385 | NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P]([O-])(=O)O[P]([O-])(=O)O[P]([O-])(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5c[n+](Cc6ccccc6)c7C(=O)N=C(N)Nc57)[CH](O)[CH]3O |
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| Formula | C27 H31 N10 O18 P3 |
| Name | bn7GpppG mRNA 5' cap analog;
[[(2~{R},3~{S},4~{R},5~{R})-5-[2-azanyl-6-oxidanylidene-7-(phenylmethyl)-3~{H}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 6ylr Chain A Residue 300
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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