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

Submission ID: DKN
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.90
• Compound probability: 0.52

List of identified carbohydrate fragments:

• C₈H₁₁O₁
  Fragment probability: 0.41
  Fragment mass: 68.0738
  Fragment main chain atoms: [19, 29, 43]
  Fragment all atoms: [19, 85, 7, 73, 1, 55, 56, 57, 29, 95, 39, 3, 37, 31, 61, 62, 63, 97, 43, 99]
  

• C₈H₁₁O₁
  Fragment probability: 0.41
  Fragment mass: 68.0738
  Fragment main chain atoms: [20, 30, 44]
  Fragment all atoms: [20, 86, 8, 74, 2, 58, 59, 60, 30, 96, 40, 4, 38, 32, 64, 65, 66, 98, 44, 100]
  

• C₇H₉O₄
  Fragment probability: 0.61
  Fragment mass: 113.09120000000001
  Fragment main chain atoms: [37, 39, 3]
  Fragment all atoms: [37, 47, 49, 39, 29, 31, 95, 19, 85, 43, 99, 97, 21, 87, 88, 53, 3, 61, 62, 63]
  

• C₆H₈O₂
  Fragment probability: 0.50
  Fragment mass: 55.0552
  Fragment main chain atoms: [37, 49, 5]
  Fragment all atoms: [37, 39, 3, 29, 31, 61, 62, 63, 95, 97, 47, 49, 5, 67, 68, 69]
  

• C₂O₂
  Fragment probability: 0.90
  Fragment mass: 113.09120000000001
  Fragment main chain atoms: [37, 39]
  Fragment all atoms: [37, 47, 49, 39]
  

• C₇H₉O₄
  Fragment probability: 0.61
  Fragment mass: 113.09120000000001
  Fragment main chain atoms: [38, 40, 4]
  Fragment all atoms: [38, 48, 50, 40, 30, 32, 96, 20, 86, 44, 100, 98, 22, 89, 90, 54, 4, 64, 65, 66]
  

• C₆H₈O₂
  Fragment probability: 0.50
  Fragment mass: 55.0552
  Fragment main chain atoms: [38, 50, 6]
  Fragment all atoms: [38, 40, 4, 30, 32, 64, 65, 66, 96, 98, 48, 50, 6, 70, 71, 72]
  

• C₂O₂
  Fragment probability: 0.90
  Fragment mass: 113.09120000000001
  Fragment main chain atoms: [38, 40]
  Fragment all atoms: [38, 48, 50, 40]
  

• C₂H₄
  Fragment probability: 0.50
  Fragment mass: 41.0716
  Fragment main chain atoms: [1, 7]
  Fragment all atoms: [1, 55, 56, 57, 7, 73]
  

• C₂H₄
  Fragment probability: 0.50
  Fragment mass: 41.0716
  Fragment main chain atoms: [2, 8]
  Fragment all atoms: [2, 58, 59, 60, 8, 74]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 81.0924
  Fragment main chain atoms: [3, 39]
  Fragment all atoms: [3, 61, 62, 63, 39]
  

• C₃H₃O₂
  Fragment probability: 0.58
  Fragment mass: 128.12560000000002
  Fragment main chain atoms: [5, 49, 37, 39]
  Fragment all atoms: [5, 67, 68, 69, 49, 37, 47, 39]
  

• C₅H₇O₁
  Fragment probability: 0.45
  Fragment mass: 71.0975
  Fragment main chain atoms: [7, 19]
  Fragment all atoms: [7, 73, 1, 55, 56, 57, 19, 85, 29, 95, 39, 43, 99]
  

• C₅H₇O₁
  Fragment probability: 0.45
  Fragment mass: 71.0975
  Fragment main chain atoms: [8, 20]
  Fragment all atoms: [8, 74, 2, 58, 59, 60, 20, 86, 30, 96, 40, 44, 100]
  

• C₃H₃O₁
  Fragment probability: 0.42
  Fragment mass: 124.13690000000001
  Fragment main chain atoms: [19, 29, 39]
  Fragment all atoms: [19, 85, 29, 95, 43, 99, 39]
  

• C₃H₃O₁
  Fragment probability: 0.42
  Fragment mass: 124.13690000000001
  Fragment main chain atoms: [20, 30, 40]
  Fragment all atoms: [20, 86, 30, 96, 44, 100, 40]
  

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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