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

Submission ID: RJA
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.62
• Compound probability: 0.85

List of identified carbohydrate fragments:

• C₇H₁₁O₁
  Fragment probability: 0.46
  Fragment mass: 97.09179999999999
  Fragment main chain atoms: [9, 26, 34]
  Fragment all atoms: [9, 54, 6, 50, 1, 35, 36, 37, 26, 73, 22, 69, 5, 25, 47, 48, 49, 72, 34]
  

• C₆H₈O₂
  Fragment probability: 0.50
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [12, 24, 30]
  Fragment all atoms: [12, 58, 7, 51, 10, 55, 24, 71, 27, 74, 18, 66, 67, 34, 30, 76]
  

• C₆H₈O₁
  Fragment probability: 0.42
  Fragment mass: 70.0896
  Fragment main chain atoms: [15, 23, 29]
  Fragment all atoms: [15, 62, 14, 61, 20, 23, 70, 11, 56, 57, 8, 52, 53, 29, 75]
  

• C₂H₄
  Fragment probability: 0.50
  Fragment mass: 41.0716
  Fragment main chain atoms: [1, 6]
  Fragment all atoms: [1, 35, 36, 37, 6, 50]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [2, 19]
  Fragment all atoms: [2, 38, 39, 40, 19]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 53.0823
  Fragment main chain atoms: [3, 20]
  Fragment all atoms: [3, 41, 42, 43, 20]
  

• C₂H₃O₁
  Fragment probability: 0.62
  Fragment mass: 68.0738
  Fragment main chain atoms: [24, 12]
  Fragment all atoms: [24, 71, 30, 76, 12, 58]
  

• C₅H₇O₁
  Fragment probability: 0.45
  Fragment mass: 70.08959999999999
  Fragment main chain atoms: [6, 9]
  Fragment all atoms: [6, 50, 1, 35, 36, 37, 9, 54, 26, 73, 22, 69, 34]
  

• C₄H₆O₁
  Fragment probability: 0.50
  Fragment mass: 68.0738
  Fragment main chain atoms: [14, 15]
  Fragment all atoms: [14, 61, 15, 62, 23, 70, 11, 56, 57, 29, 75]
  

• C₅H₇
  Fragment probability: 0.35
  Fragment mass: 66.1009
  Fragment main chain atoms: [17, 20]
  Fragment all atoms: [17, 65, 21, 68, 16, 4, 63, 64, 44, 45, 46, 20]
  

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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