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

Submission ID: 7HW
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.67
• Compound probability: 0.88

List of identified carbohydrate fragments:

• C₆H₁₂O₂
  Fragment probability: 0.67
  Fragment mass: 86.1319
  Fragment main chain atoms: [1, 2, 20, 21]
  Fragment all atoms: [1, 27, 28, 29, 2, 30, 31, 20, 56, 23, 58, 21, 57, 18, 52, 53, 16, 49, 24, 59]
  

• C₆H₈
  Fragment probability: 0.33
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [3, 4]
  Fragment all atoms: [3, 32, 5, 34, 35, 7, 38, 4, 33, 6, 36, 37, 8, 39]
  

• C₆H₈
  Fragment probability: 0.33
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [7, 9]
  Fragment all atoms: [7, 38, 5, 34, 35, 3, 32, 9, 40, 11, 42, 43, 13, 46]
  

• C₆H₈
  Fragment probability: 0.33
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [8, 10]
  Fragment all atoms: [8, 39, 6, 36, 37, 4, 33, 10, 41, 12, 44, 45, 14, 47]
  

• C₆H₉
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [13, 15]
  Fragment all atoms: [13, 46, 11, 42, 43, 9, 40, 15, 48, 17, 50, 51, 19, 54, 55]
  

• C₆H₈
  Fragment probability: 0.33
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [14, 16]
  Fragment all atoms: [14, 47, 12, 44, 45, 10, 41, 16, 49, 18, 52, 53, 21, 57]
  

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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