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

Submission ID: 0F7
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.56
• Compound probability: 0.78

List of identified carbohydrate fragments:

• C₁₉H₂₀N₃O₇
  Fragment probability: 0.41
  Fragment mass: 324.26559999999995
  Fragment main chain atoms: [13, 37, 25, 30, 20, 23, 29, 18, 22, 28, 17, 21, 24]
  Fragment all atoms: [13, 61, 62, 16, 9, 10, 55, 56, 37, 25, 36, 30, 20, 68, 15, 64, 4, 5, 47, 48, 49, 50, 51, 23, 33, 29, 18, 66, 11, 57, 58, 14, 63, 22, 32, 28, 17, 65, 12, 59, 60, 19, 67, 21, 31, 24, 34, 35, 72]
  

• C₁₈H₁₉N₃O₅
  Fragment probability: 0.37
  Fragment mass: 308.26619999999997
  Fragment main chain atoms: [13, 37, 25, 30, 20, 23, 29, 18, 22, 28, 17, 21]
  Fragment all atoms: [13, 61, 62, 16, 9, 10, 55, 56, 37, 25, 36, 30, 20, 68, 15, 64, 4, 5, 47, 48, 49, 50, 51, 23, 33, 29, 18, 66, 11, 57, 58, 14, 63, 22, 32, 28, 17, 65, 12, 59, 60, 19, 67, 21, 31]
  

• C₄H₄N₁O₃
  Fragment probability: 0.56
  Fragment mass: 85.06130000000002
  Fragment main chain atoms: [24, 21]
  Fragment all atoms: [24, 34, 35, 72, 21, 17, 65, 12, 59, 60, 28, 31]
  

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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