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

Submission ID: 4HD
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.46
• Compound probability: 0.88

List of identified carbohydrate fragments:

• C₆H₉O₁
  Fragment probability: 0.46
  Fragment mass: 70.0896
  Fragment main chain atoms: [18, 21, 23]
  Fragment all atoms: [18, 50, 17, 49, 16, 48, 21, 55, 19, 51, 52, 20, 53, 54, 23, 56]
  

• C₆H₁₀
  Fragment probability: 0.42
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [3, 4]
  Fragment all atoms: [3, 31, 2, 29, 30, 1, 26, 27, 28, 4, 32, 5, 33, 34, 6, 35]
  

• C₆H₈
  Fragment probability: 0.33
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [6, 7]
  Fragment all atoms: [6, 35, 5, 33, 34, 4, 32, 7, 36, 8, 37, 38, 9, 39]
  

• C₆H₈
  Fragment probability: 0.33
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [9, 10]
  Fragment all atoms: [9, 39, 8, 37, 38, 7, 36, 10, 40, 11, 41, 42, 12, 43]
  

• C₆H₈
  Fragment probability: 0.33
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [12, 13]
  Fragment all atoms: [12, 43, 11, 41, 42, 10, 40, 13, 44, 14, 45, 46, 15, 47]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 53.0823
  Fragment main chain atoms: [15, 16]
  Fragment all atoms: [15, 47, 14, 45, 46, 13, 44, 16, 48]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 52.0744
  Fragment main chain atoms: [16, 17]
  Fragment all atoms: [16, 48, 15, 47, 14, 45, 46, 17, 49]
  

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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