| PDB CCD ID: | A1IO0 |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C20 H32 N6 O5 |
| InChI: | InChI=1S/C20H32N6O5/c1-11(2)6-13(21)17(28)25-8-12(27)7-20(3,31)14(9-25)26-10-22-16-15(26)18(29)24(5)19(30)23(16)4/h10-14,27,31H,6-9,21H2,1-5H3/t12-,13+,14+,20+/m1/s1 |
| InChIKey: | FFMPXKQMGDIWEU-HFUQMLBGSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | CC(C)CC(C(=O)N1CC(CC(C(C1)n2cnc3c2C(=O)N(C(=O)N3C)C)(C)O)O)N | | OpenEye OEToolkits 2.0.7 | CC(C)C[C@@H](C(=O)N1C[C@@H](C[C@]([C@H](C1)n2cnc3c2C(=O)N(C(=O)N3C)C)(C)O)O)N | | CACTVS 3.385 | CC(C)C[CH](N)C(=O)N1C[CH](O)C[C](C)(O)[CH](C1)n2cnc3N(C)C(=O)N(C)C(=O)c23 | | CACTVS 3.385 | CC(C)C[C@H](N)C(=O)N1C[C@H](O)C[C@](C)(O)[C@H](C1)n2cnc3N(C)C(=O)N(C)C(=O)c23 |
|
| Name: | 7-[(3~{S},4~{S},6~{R})-1-[(2~{S})-2-azanyl-4-methyl-pentanoyl]-4-methyl-4,6-bis(oxidanyl)azepan-3-yl]-1,3-dimethyl-purine-2,6-dione |
