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

Submission ID: 1PW
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.58
• Compound probability: 0.46

List of identified carbohydrate fragments:

• C₆H₉N₁O₁
  Fragment probability: 0.42
  Fragment mass: 84.0963
  Fragment main chain atoms: [16, 20, 23]
  Fragment all atoms: [16, 60, 15, 59, 14, 57, 58, 20, 64, 19, 63, 17, 61, 62, 21, 23, 66]
  

• C₆H₉N₁O₃
  Fragment probability: 0.58
  Fragment mass: 131.12949999999998
  Fragment main chain atoms: [17, 19, 21, 18, 2]
  Fragment all atoms: [17, 61, 62, 27, 19, 63, 20, 64, 16, 60, 23, 66, 21, 18, 22, 2, 32, 33, 34]
  

• C₇H₁₁N₁O₂
  Fragment probability: 0.50
  Fragment mass: 128.14870000000002
  Fragment main chain atoms: [17, 19, 20, 16, 15]
  Fragment all atoms: [17, 61, 62, 27, 19, 63, 21, 20, 64, 23, 66, 16, 60, 15, 59, 14, 57, 58, 13, 55, 56]
  

• C₆H₉O₁
  Fragment probability: 0.46
  Fragment mass: 70.0896
  Fragment main chain atoms: [15, 16]
  Fragment all atoms: [15, 59, 14, 57, 58, 13, 55, 56, 16, 60, 20, 64, 19, 63, 23, 66]
  

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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