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

Submission ID: C0L
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.95

List of identified carbohydrate fragments:

• C₁₀H₈O₄
  Fragment probability: 1.00
  Fragment mass: 151.0962
  Fragment main chain atoms: [25, 19, 26, 38, 29, 27]
  Fragment all atoms: [25, 33, 19, 74, 26, 22, 75, 4, 13, 48, 49, 50, 65, 66, 38, 29, 35, 27, 28, 23, 34, 79]
  

• C₇H₁₂O₁
  Fragment probability: 0.50
  Fragment mass: 84.11609999999999
  Fragment main chain atoms: [21, 24, 32]
  Fragment all atoms: [21, 12, 3, 64, 9, 59, 60, 45, 46, 47, 24, 76, 17, 71, 72, 15, 68, 69, 32, 78]
  

• C₈H₆O₁
  Fragment probability: 0.25
  Fragment mass: 81.0924
  Fragment main chain atoms: [23, 28, 34]
  Fragment all atoms: [23, 16, 5, 70, 14, 67, 51, 52, 53, 28, 27, 25, 29, 34, 79]
  

• C₂H₄
  Fragment probability: 0.50
  Fragment mass: 41.0716
  Fragment main chain atoms: [1, 7]
  Fragment all atoms: [1, 39, 40, 41, 7, 57]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [2, 20]
  Fragment all atoms: [2, 42, 43, 44, 20]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 70.0896
  Fragment main chain atoms: [3, 21]
  Fragment all atoms: [3, 45, 46, 47, 21]
  

• C₃H₄N₁O₂
  Fragment probability: 0.57
  Fragment mass: 100.09570000000002
  Fragment main chain atoms: [6, 37, 30, 31, 18]
  Fragment all atoms: [6, 54, 55, 56, 37, 30, 36, 31, 18, 73]
  

• C₅H₈
  Fragment probability: 0.40
  Fragment mass: 55.098099999999995
  Fragment main chain atoms: [7, 8]
  Fragment all atoms: [7, 57, 1, 39, 40, 41, 8, 58, 9, 59, 60, 12, 64]
  

• C₉H₆O₁
  Fragment probability: 0.22
  Fragment mass: 77.10369999999999
  Fragment main chain atoms: [16, 23, 28]
  Fragment all atoms: [16, 70, 14, 67, 20, 23, 5, 51, 52, 53, 28, 27, 25, 29, 34, 79]
  

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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