PRD_002574
Summary
| Name: | Sialyl-Tn-Thr |
| Formula: | C23 H39 N3 O16 |
| Fomular weight: | 613.566 |
| Component type: | saccharide |
| Polymer sequences: | A2G, SIA |
| Non-polymer components: | |
| BIRD class: | Antigen |
| Represented as: | branched |
| Compound Details: | Activation of an aberrant glycosylation pathway in cancer cells can lead to expression of the onco-foetal sialyl-Tn (sTn) antigen. |
| Description: | Sialyl-Tn (sTn) antigen is a truncated O-glycan containing a sialic acid alpha-2,6 linked to N-acetylgalactosamine (GalNAc) alpha-O-threonine or to N-acetylgalactosamine (GalNAc) alpha-O-serine. |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-6-[(2~{R},3~{S})-3-azanyl-4-oxidanyl-4-oxidanylidene-butan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]methoxy]-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O[C@H]1O[C@H](CO[C@@]2(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O2)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H](N)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH](O[CH]1O[CH](CO[C]2(C[CH](O)[CH](NC(C)=O)[CH](O2)[CH](O)[CH](O)CO)C(O)=O)[CH](O)[CH](O)[CH]1NC(C)=O)[CH](N)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]([C@@H](C(=O)O)N)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(C(=O)O)N)OC1C(C(C(C(O1)COC2(CC(C(C(O2)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C |
