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| Ligand ID | 9PK |
| InChI | InChI=1S/C26H39N3O16S/c30-5-12-15(33)18(36)19(37)25(42-12)45-23-17(35)14(7-32)43-26(21(23)39)44-22-16(34)13(6-31)41-24(20(22)38)29-4-10(27-28-29)8-40-9-11-2-1-3-46-11/h1-4,12-26,30-39H,5-9H2/t12-,13-,14-,15-,16-,17-,18+,19-,20-,21-,22+,23+,24-,25+,26+/m1/s1 |
| InChIKey | PCTXRGORDHBRNF-KACUVCQDSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O)[CH](CO)O[CH]([CH]3O)n4cc(COCc5sccc5)nn4)[CH]2O)[CH](O)[CH](O)[CH]1O | | OpenEye OEToolkits 2.0.6 | c1cc(sc1)COCc2cn(nn2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O | | CACTVS 3.385 | OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H]([C@@H]3O)n4cc(COCc5sccc5)nn4)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | | OpenEye OEToolkits 2.0.6 | c1cc(sc1)COCc2cn(nn2)C3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)O)O)O |
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| Formula | C26 H39 N3 O16 S |
| Name | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(thiophen-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 5o9r Chain A Residue 604
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[Download structure with residue number starting from 1]
[View ligand structure]
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