PRD_900061
Summary
| Name: | DIHYDRO-ACARBOSE |
| Formula: | C25 H45 N O18 |
| Fomular weight: | 647.621 |
| Component type: | saccharide |
| Polymer sequences: | GLC, GLC, RY7 |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | branched |
| Description: | oligosaccharide |
| Program | Version | Name |
| ACDLabs | 10.04 | 4,6-dideoxy-4-{[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino}-alpha-D-glucopyranosyl-(1->4)-alph a-D-glucopyranosyl-(1->4)-alpha-D-glucopyranose |
| OpenEye OEToolkits | 1.5.0 | (2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,2S,3S,4R,5R)-2,3,4-trihydroxy-5 -(hydroxymethyl)cyclohexyl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4 -triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O(C1C(OC(O)C(O)C1O)CO)C4OC(C(OC3OC(C)C(NC2CC(CO)C(O)C(O)C2O)C(O)C3O)C(O)C4O)CO |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@ @H]1N[C@H]4C[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O |
| SMILES | CACTVS | 3.341 | C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](O)[CH](O)O[CH]3CO)[CH](O)[CH](O)[CH]1N[CH]4C[CH](CO)[CH ](O)[CH](O)[CH]4O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O)CO) CO)O)O)N[C@H]4C[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4CC(C(C(C4O)O)O)CO |
| InChI | InChI | 1.03 | InChI=1S/C25H45NO18/c1-6-11(26-8-2-7(3-27)12(30)15(33)13(8)31)14(32)19(37)24(40-6)43-22-10(5-29)42-25(20(38)17(22)35)44 -21-9(4-28)41-23(39)18(36)16(21)34/h6-39H,2-5H2,1H3/t6-,7-,8+,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23+ ,24-,25-/m1/s1 |
| InChIKey | InChI | 1.03 | CUAQESWNTOXZJZ-RTNAABQMSA-N |
