PRD_900125
Summary
| Name: | H type 2 antigen, alpha anomer |
| Formula: | C20 H35 N O15 |
| Fomular weight: | 529.49 |
| Component type: | saccharide |
| Polymer sequences: | NDG, GAL, FUC |
| Non-polymer components: | |
| BIRD class: | Antigen |
| Represented as: | branched |
| Description: | oligosaccharide |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-5-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3-[(2~{R}, 3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-2,4-bis(oxidanyl)oxan -3-yl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C20H35NO15/c1-5-10(25)13(28)15(30)19(32-5)36-17-14(29)11(26)7(3-22)34-20(17)35-16-8(4-23)33-18(31)9(12(16)27)21-6(2)24/h5,7-20,22-23,25-31H,3-4H2,1-2H3,(H,21,24)/t5-,7+,8+,9+,10+,11-,12+,13+,14-,15-,16+,17+,18-,19-,20-/m0/s1 |
| InChIKey | InChI | 1.06 | PHTAQVMXYWFMHF-PMTWISEYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O)O[C@@H]3CO)[C@@H](O)[C@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2O[CH]3[CH](O)[CH](NC(C)=O)[CH](O)O[CH]3CO)[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[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(OC(C(C3O)NC(=O)C)O)CO)CO)O)O)O)O)O |
