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

Submission ID: 6X4
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.64
• Compound probability: 0.50

List of identified carbohydrate fragments:

• C₇H₁₀N₂O₃
  Fragment probability: 0.50
  Fragment mass: 158.1548
  Fragment main chain atoms: [20, 14, 26, 17, 11, 2]
  Fragment all atoms: [20, 33, 34, 71, 14, 60, 7, 50, 51, 8, 52, 53, 26, 17, 30, 11, 57, 24, 2, 38, 39, 40]
  

• C₁₀H₁₅N₂O₅
  Fragment probability: 0.57
  Fragment mass: 231.2252
  Fragment main chain atoms: [20, 14, 26, 17, 11, 24, 18, 12, 3]
  Fragment all atoms: [20, 33, 34, 71, 14, 60, 7, 50, 51, 8, 52, 53, 26, 17, 30, 11, 57, 2, 38, 39, 40, 24, 18, 31, 12, 58, 27, 70, 3, 41, 42, 43]
  

• C₈H₁₀N₂O₄
  Fragment probability: 0.50
  Fragment mass: 200.19139999999996
  Fragment main chain atoms: [20, 14, 26, 17, 11, 24, 18]
  Fragment all atoms: [20, 33, 34, 71, 14, 60, 7, 50, 51, 8, 52, 53, 26, 17, 30, 11, 57, 2, 38, 39, 40, 24, 18, 31]
  

• C₄H₄N₂O₂
  Fragment probability: 0.40
  Fragment mass: 113.11430000000001
  Fragment main chain atoms: [2, 11, 24, 18]
  Fragment all atoms: [2, 38, 39, 40, 11, 57, 17, 30, 26, 24, 18, 31]
  

• C₃H₅N₁O₂
  Fragment probability: 0.64
  Fragment mass: 73.07039999999999
  Fragment main chain atoms: [3, 12, 18]
  Fragment all atoms: [3, 41, 42, 43, 12, 58, 27, 70, 18, 31, 24]
  

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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