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

Submission ID: AZ0
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.75
• Compound probability: 0.83

List of identified carbohydrate fragments:

• C₁₉H₂₁N₄O₈
  Fragment probability: 0.44
  Fragment mass: 412.3737
  Fragment main chain atoms: [8, 41, 29, 25, 16, 26, 34, 33, 28, 24, 31, 27, 23, 32, 30, 42, 18]
  Fragment all atoms: [8, 64, 65, 1, 43, 44, 45, 41, 29, 39, 25, 86, 35, 90, 16, 75, 76, 26, 36, 34, 33, 28, 38, 24, 85, 15, 73, 74, 20, 82, 31, 27, 37, 23, 84, 14, 71, 72, 19, 81, 32, 30, 40, 42, 18, 79, 80, 22, 12, 13, 69, 70]
  

• C₅H₉O₃
  Fragment probability: 0.75
  Fragment mass: 87.0969
  Fragment main chain atoms: [8, 41, 29]
  Fragment all atoms: [8, 64, 65, 1, 43, 44, 45, 41, 29, 25, 86, 16, 75, 76, 35, 90, 39]
  

• C₁₇H₁₆N₄O₈
  Fragment probability: 0.42
  Fragment mass: 383.3127999999999
  Fragment main chain atoms: [18, 42, 30, 32, 23, 27, 31, 24, 28, 33, 34, 26, 16, 25, 29]
  Fragment all atoms: [18, 79, 80, 22, 12, 13, 69, 70, 42, 30, 40, 32, 23, 84, 14, 71, 72, 19, 81, 27, 37, 31, 24, 85, 15, 73, 74, 20, 82, 28, 38, 33, 34, 26, 36, 16, 75, 76, 25, 86, 35, 90, 29, 41, 39]
  

• C₈H₁₃N₁O₄
  Fragment probability: 0.62
  Fragment mass: 202.20719999999997
  Fragment main chain atoms: [29, 25, 16, 26, 34, 17, 21, 6]
  Fragment all atoms: [29, 41, 39, 25, 86, 35, 90, 16, 75, 76, 26, 36, 34, 17, 77, 78, 21, 83, 7, 61, 62, 63, 6, 58, 59, 60]
  

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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