• Example saccharides
• Example non-saccharides
• RCSB Ligand Expo entries
• Saccharide entries in Ligand Expo
• Saccharide fingerprints

Submission ID: 7DW
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.40

List of identified carbohydrate fragments:

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [40, 39, 38, 35, 52, 41, 50, 116, 124, 115, 49, 123, 48, 114, 122]
  Fragment all atoms: [40, 39, 38, 35, 112, 29, 106, 107, 44, 119, 52, 41, 117, 51, 50, 116, 124, 115, 49, 123, 48, 114, 122]
  

• C₆H₁₁N₁O₃
  Fragment probability: 0.65
  Fragment mass: 115.13010000000001
  Fragment main chain atoms: [30, 33, 37, 34]
  Fragment all atoms: [30, 108, 109, 51, 33, 110, 43, 37, 113, 47, 121, 34, 111, 23, 98, 99, 20, 92, 93, 45, 120]
  

• C₃H₅N₁O₂
  Fragment probability: 0.64
  Fragment mass: 101.10360000000001
  Fragment main chain atoms: [30, 33, 37]
  Fragment all atoms: [30, 108, 109, 51, 33, 110, 43, 37, 113, 47, 121]
  

• C₆H₁₁N₁O₂
  Fragment probability: 0.58
  Fragment mass: 68.0969
  Fragment main chain atoms: [34, 37]
  Fragment all atoms: [34, 111, 23, 98, 99, 20, 92, 93, 45, 120, 37, 113, 33, 110, 30, 108, 109, 43, 47, 121]
  

Most similar ligands:

Citation:

• Hesam Dashti, William M. Westler, Jonathan R. Wedell, Olga V. Demler, Hamid R. Eghbalnia, John L. Markley & Samia Mora, Probabilistic identification of saccharide moieties in biomolecules and their protein complexes, Scientific Data volume 7, Article number: 210 (2020), https://doi.org/10.1038/s41597-020-0547-y, https://www.nature.com/articles/s41597-020-0547-y

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