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

Submission ID: 4HJ
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.83
• Compound probability: 0.49

List of identified carbohydrate fragments:

• C₈H₁₂N₁O₂
  Fragment probability: 0.47
  Fragment mass: 165.08409999999998
  Fragment main chain atoms: [11, 34, 36, 35, 12]
  Fragment all atoms: [11, 56, 57, 14, 60, 19, 22, 34, 36, 35, 12, 58, 59, 21, 17, 1, 2, 61, 38, 39, 40, 41, 42, 43]
  

• C₃H₄N₁O₃
  Fragment probability: 0.83
  Fragment mass: 104.08439999999999
  Fragment main chain atoms: [11, 14, 19]
  Fragment all atoms: [11, 56, 57, 34, 14, 60, 22, 19, 29, 30, 68]
  

• C₉H₁₃N₂O₄
  Fragment probability: 0.53
  Fragment mass: 253.18890000000002
  Fragment main chain atoms: [11, 34, 36, 35, 12, 21, 17, 18]
  Fragment all atoms: [11, 56, 57, 14, 60, 19, 22, 34, 36, 35, 12, 58, 59, 21, 1, 2, 38, 39, 40, 41, 42, 43, 17, 61, 27, 67, 18, 28, 24]
  

• C₈H₁₃N₁O₄
  Fragment probability: 0.62
  Fragment mass: 210.10150000000004
  Fragment main chain atoms: [12, 35, 36, 34, 11, 14, 19]
  Fragment all atoms: [12, 58, 59, 21, 17, 1, 2, 61, 38, 39, 40, 41, 42, 43, 35, 36, 34, 11, 56, 57, 14, 60, 22, 19, 29, 30, 68]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [12, 21, 1]
  Fragment all atoms: [12, 58, 59, 35, 21, 17, 2, 61, 18, 27, 67, 41, 42, 43, 1, 38, 39, 40]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [12, 21, 17, 18]
  Fragment all atoms: [12, 58, 59, 35, 21, 1, 2, 38, 39, 40, 41, 42, 43, 17, 61, 27, 67, 18, 28, 24]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [12, 21]
  Fragment all atoms: [12, 58, 59, 35, 21]
  

• C₉H₁₄N₂O₆
  Fragment probability: 0.65
  Fragment mass: 298.2063
  Fragment main chain atoms: [19, 14, 11, 34, 36, 35, 12, 21, 17, 18]
  Fragment all atoms: [19, 29, 30, 68, 14, 60, 22, 11, 56, 57, 34, 36, 35, 12, 58, 59, 21, 1, 2, 38, 39, 40, 41, 42, 43, 17, 61, 27, 67, 18, 28, 24]
  

• C₅H₆N₁O₄
  Fragment probability: 0.64
  Fragment mass: 253.18890000000002
  Fragment main chain atoms: [19, 14, 11, 34, 36, 35, 12, 21]
  Fragment all atoms: [19, 29, 30, 68, 14, 60, 22, 11, 56, 57, 34, 36, 35, 12, 58, 59, 21]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 69.1246
  Fragment main chain atoms: [1, 21]
  Fragment all atoms: [1, 38, 39, 40, 21]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 69.1246
  Fragment main chain atoms: [2, 21]
  Fragment all atoms: [2, 41, 42, 43, 21]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 114.14200000000001
  Fragment main chain atoms: [18, 17, 21]
  Fragment all atoms: [18, 28, 24, 17, 61, 27, 67, 21]
  

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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