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

Submission ID: 1PX
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.56
• Compound probability: 0.24

List of identified carbohydrate fragments:

• C₆H₉N₁O₁
  Fragment probability: 0.42
  Fragment mass: 84.0963
  Fragment main chain atoms: [29, 33, 36]
  Fragment all atoms: [29, 100, 27, 97, 25, 93, 94, 33, 106, 32, 105, 31, 103, 104, 35, 36, 108]
  

• C₇H₁₁N₁O₂
  Fragment probability: 0.50
  Fragment mass: 128.14870000000002
  Fragment main chain atoms: [31, 32, 33, 29, 27]
  Fragment all atoms: [31, 103, 104, 41, 32, 105, 35, 33, 106, 36, 108, 29, 100, 27, 97, 25, 93, 94, 23, 89, 90]
  

• C₄H₆N₁O₂
  Fragment probability: 0.56
  Fragment mass: 114.12220000000002
  Fragment main chain atoms: [31, 32, 33, 29]
  Fragment all atoms: [31, 103, 104, 41, 32, 105, 35, 33, 106, 36, 108, 29, 100]
  

• C₆H₉O₁
  Fragment probability: 0.46
  Fragment mass: 70.0896
  Fragment main chain atoms: [27, 29]
  Fragment all atoms: [27, 97, 25, 93, 94, 23, 89, 90, 29, 100, 33, 106, 32, 105, 36, 108]
  

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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