PRD_002573
Summary
| Name: | Sialyl-Tn-Ser |
| Formula: | C22 H37 N3 O16 |
| Fomular weight: | 599.54 |
| 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-serine or to N-acetylgalactosamine (GalNAc) alpha-O-threonine. |
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[[(2~{R},4~{R},5~{R},6~{S})-5-acetamido-6-[(2~{S})-2-azanyl-3-oxidanyl-3-oxidanylidene-propoxy]-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 | CC(=O)N[C@@H]1[C@@H](O)C[C@@](OC[C@H]2O[C@H](OC[C@H](N)C(O)=O)[C@H](NC(C)=O)[C@@H](O)[C@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH]1[CH](O)C[C](OC[CH]2O[CH](OC[CH](N)C(O)=O)[CH](NC(C)=O)[CH](O)[CH]2O)(O[CH]1[CH](O)[CH](O)CO)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2C([C@@H]([C@H]([C@H](O2)OC[C@@H](C(=O)O)N)NC(=O)C)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OCC2C(C(C(C(O2)OCC(C(=O)O)N)NC(=O)C)O)O)O |
