PDB CCD ID: | 8K8 |
Number of entries in BioLiP: | 1 |
Chemical formula: | C21 H30 N4 O3 |
InChI: | InChI=1S/C21H30N4O3/c1-2-3-5-25-18(27)16-17(24(20(25)28)6-4-7-26)23-19(22-16)21-11-13-8-14(12-21)10-15(21)9-13/h13-15,26H,2-12H2,1H3,(H,22,23)/t13-,14+,15-,21- |
InChIKey: | CIBIXJYFYPFMTN-FZUGUKJMSA-N |
SMILES: | Software | SMILES |
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OpenEye OEToolkits 2.0.6 | CCCCN1C(=O)c2c(nc([nH]2)C34CC5CC(C3)CC4C5)N(C1=O)CCCO | CACTVS 3.385 | CCCCN1C(=O)N(CCCO)c2nc([nH]c2C1=O)C34C[C@H]5C[C@H](CC3C5)C4 | OpenEye OEToolkits 2.0.6 | CCCCN1C(=O)c2c(nc([nH]2)C34C[C@@H]5C[C@H](C3)CC4C5)N(C1=O)CCCO | CACTVS 3.385 | CCCCN1C(=O)N(CCCO)c2nc([nH]c2C1=O)C34C[CH]5C[CH](CC3C5)C4 |
|
Name: | 1-butyl-3-(3-oxidanylpropyl)-8-[(1~{R},5~{S})-3-tricyclo[3.3.1.0^{3,7}]nonanyl]-7~{H}-purine-2,6-dione |
ZINC: | ZINC000101650924 |