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

Submission ID: INB
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.68
• Compound probability: 0.46

List of identified carbohydrate fragments:

• C₈H₁₅N₁O₃
  Fragment probability: 0.62
  Fragment mass: 224.17090000000002
  Fragment main chain atoms: [20, 31, 23, 26, 24, 33, 34, 32, 21]
  Fragment all atoms: [20, 77, 78, 19, 75, 76, 18, 73, 74, 31, 23, 83, 84, 26, 87, 27, 24, 85, 86, 33, 34, 32, 21, 79, 80, 22, 81, 82]
  

• C₆H₁₁N₁O₁
  Fragment probability: 0.50
  Fragment mass: 86.1121
  Fragment main chain atoms: [20, 31, 23]
  Fragment all atoms: [20, 77, 78, 19, 75, 76, 18, 73, 74, 31, 23, 83, 84, 26, 87, 24, 85, 86, 27]
  

• C₆H₁₁N₁O₂
  Fragment probability: 0.58
  Fragment mass: 116.13799999999999
  Fragment main chain atoms: [20, 31, 23, 26, 24]
  Fragment all atoms: [20, 77, 78, 19, 75, 76, 18, 73, 74, 31, 23, 83, 84, 26, 87, 27, 24, 85, 86, 33]
  

• C₈H₁₄N₁O₃
  Fragment probability: 0.59
  Fragment mass: 159.18249999999998
  Fragment main chain atoms: [20, 31, 23, 26, 27, 25, 2]
  Fragment all atoms: [20, 77, 78, 19, 75, 76, 18, 73, 74, 31, 23, 83, 84, 26, 87, 24, 85, 86, 33, 27, 25, 28, 2, 39, 40, 41]
  

• C₅H₉N₁O₃
  Fragment probability: 0.68
  Fragment mass: 196.11790000000005
  Fragment main chain atoms: [21, 32, 34, 33, 24, 26, 23]
  Fragment all atoms: [21, 79, 80, 22, 81, 82, 32, 34, 33, 24, 85, 86, 26, 87, 27, 23, 83, 84, 31]
  

• C₅H₈N₁O₃
  Fragment probability: 0.64
  Fragment mass: 131.12949999999998
  Fragment main chain atoms: [23, 26, 27, 25, 2]
  Fragment all atoms: [23, 83, 84, 31, 26, 87, 24, 85, 86, 33, 27, 25, 28, 2, 39, 40, 41]
  

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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