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

Submission ID: EIS
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.43

List of identified carbohydrate fragments:

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [34, 35, 33, 31, 47, 36, 110, 42, 117, 41, 109, 116]
  Fragment all atoms: [34, 35, 111, 48, 33, 31, 108, 27, 102, 103, 38, 114, 47, 36, 112, 46, 110, 42, 117, 41, 109, 116]
  

• C₆H₉N₁O₁
  Fragment probability: 0.42
  Fragment mass: 84.0963
  Fragment main chain atoms: [25, 30, 39]
  Fragment all atoms: [25, 99, 23, 96, 21, 92, 93, 30, 107, 29, 106, 28, 104, 105, 37, 39, 115]
  

• C₇H₁₁N₁O₂
  Fragment probability: 0.50
  Fragment mass: 128.14870000000002
  Fragment main chain atoms: [28, 29, 30, 25, 23]
  Fragment all atoms: [28, 104, 105, 46, 29, 106, 37, 30, 107, 39, 115, 25, 99, 23, 96, 21, 92, 93, 19, 88, 89]
  

• C₄H₆N₁O₂
  Fragment probability: 0.56
  Fragment mass: 114.12220000000002
  Fragment main chain atoms: [28, 29, 30, 25]
  Fragment all atoms: [28, 104, 105, 46, 29, 106, 37, 30, 107, 39, 115, 25, 99]
  

• C₆H₉O₁
  Fragment probability: 0.46
  Fragment mass: 70.0896
  Fragment main chain atoms: [23, 25]
  Fragment all atoms: [23, 96, 21, 92, 93, 19, 88, 89, 25, 99, 30, 107, 29, 106, 39, 115]
  

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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