|
| Ligand ID | GHD |
| InChI | InChI=1S/C23H39NO19/c1-7(28)24-13-8(29)2-23(22(38)39,43-20(13)15(34)10(31)4-26)40-6-12-16(35)17(36)18(37)21(41-12)42-19(11(32)5-27)14(33)9(30)3-25/h3,8-21,26-27,29-37H,2,4-6H2,1H3,(H,24,28)(H,38,39)/t8-,9-,10+,11+,12+,13-,14+,15+,16-,17-,18+,19-,20-,21-,23+/m0/s1 |
| InChIKey | VMWYCXKMRSTDSP-DKHYMJAUSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OCC2C(C(C(C(O2)OC(C(CO)O)C(C(C=O)O)O)O)O)O)O | | CACTVS 3.385 | CC(=O)N[C@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@@H](O[C@@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O)[C@H](O)[C@@H](O)[C@H]2O)(O[C@@H]1[C@H](O)[C@H](O)CO)C(O)=O | | OpenEye OEToolkits 2.0.7 | CC(=O)N[C@H]1[C@H](C[C@@](O[C@@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O | | CACTVS 3.385 | CC(=O)N[CH]1[CH](O)C[C](OC[CH]2O[CH](O[CH]([CH](O)CO)[CH](O)[CH](O)C=O)[CH](O)[CH](O)[CH]2O)(O[CH]1[CH](O)[CH](O)CO)C(O)=O |
|
| Formula | C23 H39 N O19 |
| Name | (2~{R},4~{S},5~{S},6~{S})-5-acetamido-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]-2-[[(2~{R},3~{R},4~{S},5~{R},6~{S})-3,4,5-tris(oxidanyl)-6-[(2~{R},3~{S},4~{R},5~{R})-1,2,4,5-tetrakis(oxidanyl)-6-oxidanylidene-hexan-3-yl]oxy-oxan-2-yl]methoxy]oxane-2-carboxylic acid |
| ChEMBL | |
| DrugBank | |
| ZINC |
|
| PDB chain | 7qxo Chain B Residue 601
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
