| PDB CCD ID: | I0F |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C18 H23 N3 O6 |
| InChI: | InChI=1S/C18H23N3O6/c1-21(2)12-5-3-10(4-6-12)7-11(8-19)17(26)20-18-16(25)15(24)14(23)13(9-22)27-18/h3-7,13-16,18,22-25H,9H2,1-2H3,(H,20,26)/b11-7+/t13-,14-,15+,16-,18-/m1/s1 |
| InChIKey: | QKTHDRCOMWPULY-NBXQZZMVSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | CN(C)c1ccc(cc1)C=C(C#N)C(=O)NC2C(C(C(C(O2)CO)O)O)O | | CACTVS 3.385 | CN(C)c1ccc(cc1)C=C(C#N)C(=O)N[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O | | OpenEye OEToolkits 2.0.7 | CN(C)c1ccc(cc1)/C=C(\C#N)/C(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O | | CACTVS 3.385 | CN(C)c1ccc(cc1)/C=C(C#N)/C(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O |
|
| Name: | 2-cyano-3-[4-(dimethylamino)phenyl]-~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]propanamide |
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