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

Submission ID: 6S8
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.53

List of identified carbohydrate fragments:

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [41, 40, 39, 37, 51, 42, 49, 123, 130, 48, 122, 129, 47, 121, 128]
  Fragment all atoms: [41, 40, 39, 37, 120, 33, 114, 115, 44, 126, 51, 42, 124, 50, 49, 123, 130, 48, 122, 129, 47, 121, 128]
  

• C₆H₉N₁O₁
  Fragment probability: 0.42
  Fragment mass: 84.0963
  Fragment main chain atoms: [31, 36, 45]
  Fragment all atoms: [31, 111, 29, 108, 27, 104, 105, 36, 119, 35, 118, 34, 116, 117, 43, 45, 127]
  

• C₇H₁₁N₁O₂
  Fragment probability: 0.50
  Fragment mass: 128.14870000000002
  Fragment main chain atoms: [34, 35, 36, 31, 29]
  Fragment all atoms: [34, 116, 117, 50, 35, 118, 43, 36, 119, 45, 127, 31, 111, 29, 108, 27, 104, 105, 25, 100, 101]
  

• C₄H₆N₁O₂
  Fragment probability: 0.56
  Fragment mass: 114.12220000000002
  Fragment main chain atoms: [34, 35, 36, 31]
  Fragment all atoms: [34, 116, 117, 50, 35, 118, 43, 36, 119, 45, 127, 31, 111]
  

• C₆H₁₀
  Fragment probability: 0.42
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [17, 18]
  Fragment all atoms: [17, 86, 15, 82, 83, 13, 78, 79, 18, 87, 20, 90, 91, 22, 94, 95]
  

• C₆H₉O₁
  Fragment probability: 0.46
  Fragment mass: 70.0896
  Fragment main chain atoms: [29, 31]
  Fragment all atoms: [29, 108, 27, 104, 105, 25, 100, 101, 31, 111, 36, 119, 35, 118, 45, 127]
  

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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