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| Ligand ID | RS3 |
| InChI | InChI=1S/C18H23N5O6/c1-8-4-9-11(5-10(8)22(2)3)23(6-12(25)15(27)13(26)7-24)16-14(19-9)17(28)21-18(29)20-16/h4-5,12-13,15,24-27H,6-7H2,1-3H3,(H,21,28,29)/t12-,13+,15-/m0/s1 |
| InChIKey | IGQLDUYTWDABFK-GUTXKFCHSA-N |
| SMILES | | Software | SMILES |
|---|
| ACDLabs 10.04 | O=C2N=C1N(c3cc(N(C)C)c(cc3N=C1C(=O)N2)C)CC(O)C(O)C(O)CO | | CACTVS 3.341 | CN(C)c1cc2N(C[CH](O)[CH](O)[CH](O)CO)C3=NC(=O)NC(=O)C3=Nc2cc1C | | OpenEye OEToolkits 1.5.0 | Cc1cc2c(cc1N(C)C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O | | CACTVS 3.341 | CN(C)c1cc2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=Nc2cc1C | | OpenEye OEToolkits 1.5.0 | Cc1cc2c(cc1N(C)C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O |
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| Formula | C18 H23 N5 O6 |
| Name | 1-deoxy-1-[8-(dimethylamino)-7-methyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl]-D-ribitol;
Roseoflavin |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000035653106
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| PDB chain | 9emu Chain B Residue 301
[Download ligand structure]
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[View ligand structure]
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