| PDB CCD ID: | 5US |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C21 H25 N O7 |
| InChI: | InChI=1S/C21H25NO7/c1-11-8-13(12-4-3-5-14(9-12)20(27)22-2)6-7-15(11)28-21-19(26)18(25)17(24)16(10-23)29-21/h3-9,16-19,21,23-26H,10H2,1-2H3,(H,22,27)/t16-,17-,18+,19+,21+/m1/s1 |
| InChIKey: | LECOXVSYFKTZFV-AGRFSFNASA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.385 | CNC(=O)c1cccc(c1)c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(C)c2 | | OpenEye OEToolkits 2.0.4 | Cc1cc(ccc1O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)c3cccc(c3)C(=O)NC | | OpenEye OEToolkits 2.0.4 | Cc1cc(ccc1OC2C(C(C(C(O2)CO)O)O)O)c3cccc(c3)C(=O)NC | | CACTVS 3.385 | CNC(=O)c1cccc(c1)c2ccc(O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)c(C)c2 |
|
| Name: | 3-[4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-methyl-phenyl]-~{N}-methyl-benzamide |
| ChEMBL: | CHEMBL2058201 |
| ZINC: | ZINC000072318115 |
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