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

Submission ID: MMK
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.43
• Compound probability: 0.36

List of identified carbohydrate fragments:

• C₅H₁₀N₂
  Fragment probability: 0.42
  Fragment mass: 155.1971
  Fragment main chain atoms: [1, 4, 19, 8, 7, 18, 2]
  Fragment all atoms: [1, 23, 24, 25, 4, 32, 33, 19, 8, 37, 7, 36, 18, 2, 26, 27, 28]
  

• C₅H₁₀N₂
  Fragment probability: 0.42
  Fragment mass: 155.1971
  Fragment main chain atoms: [1, 4, 19, 8, 7, 18, 3]
  Fragment all atoms: [1, 23, 24, 25, 4, 32, 33, 19, 8, 37, 7, 36, 18, 3, 29, 30, 31]
  

• C₃H₆N₁
  Fragment probability: 0.43
  Fragment mass: 111.1216
  Fragment main chain atoms: [1, 4, 19, 8]
  Fragment all atoms: [1, 23, 24, 25, 4, 32, 33, 19, 8, 37]
  

• C₂H₄N₁
  Fragment probability: 0.40
  Fragment mass: 98.12610000000001
  Fragment main chain atoms: [2, 18, 7]
  Fragment all atoms: [2, 26, 27, 28, 18, 7, 36]
  

• C₃H₅N₂
  Fragment probability: 0.31
  Fragment mass: 98.12610000000001
  Fragment main chain atoms: [2, 18, 7, 8]
  Fragment all atoms: [2, 26, 27, 28, 18, 7, 36, 8, 37, 19]
  

• C₂H₄N₁
  Fragment probability: 0.40
  Fragment mass: 98.12610000000001
  Fragment main chain atoms: [3, 18, 7]
  Fragment all atoms: [3, 29, 30, 31, 18, 7, 36]
  

• C₃H₅N₂
  Fragment probability: 0.31
  Fragment mass: 98.12610000000001
  Fragment main chain atoms: [3, 18, 7, 8]
  Fragment all atoms: [3, 29, 30, 31, 18, 7, 36, 8, 37, 19]
  

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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