PRD_002457
Summary
| Name: | beta-D-glucopyranose-(1-4)-beta-D-glucopyranose-(1-3)-2-deoxy-2-fluoro-alpha-D-glucopyranose |
| Formula: | C18 H31 F O15 |
| Fomular weight: | 506.428 |
| Component type: | saccharide |
| Polymer sequences: | G2F, BGC, BGC |
| Non-polymer components: | |
| BIRD class: | Inhibitor |
| Represented as: | branched |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-5-fluoranyl-2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4-yl]oxy-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C18H31FO15/c19-7-15(9(24)5(2-21)30-16(7)29)34-18-13(28)11(26)14(6(3-22)32-18)33-17-12(27)10(25)8(23)4(1-20)31-17/h4-18,20-29H,1-3H2/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16+,17+,18+/m1/s1 |
| InChIKey | InChI | 1.06 | YFXOQIHYOFXTCD-QSCMNUSVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[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](CO)O[C@H](O)[C@@H]3F)[C@H](O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O[CH]2CO)O[CH]3[CH](O)[CH](CO)O[CH](O)[CH]3F)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)F)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C(C1C(C(C(C(O1)O)F)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O |
