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

Submission ID: MSC
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.86
• Compound probability: 0.47

List of identified carbohydrate fragments:

• C₁₄H₁₄N₂O₆
  Fragment probability: 0.43
  Fragment mass: 226.18240000000003
  Fragment main chain atoms: [20, 46, 33, 31, 32, 34, 47, 21]
  Fragment all atoms: [20, 69, 70, 22, 10, 11, 57, 58, 46, 33, 77, 35, 44, 39, 31, 75, 42, 82, 32, 76, 43, 83, 34, 78, 36, 45, 40, 47, 21, 71, 72, 23, 12, 13, 59, 60]
  

• C₁₀H₁₀N₂O₆
  Fragment probability: 0.50
  Fragment mass: 184.14580000000004
  Fragment main chain atoms: [20, 46, 33, 31, 32, 34]
  Fragment all atoms: [20, 69, 70, 22, 10, 11, 57, 58, 46, 33, 77, 35, 44, 39, 31, 75, 42, 82, 32, 76, 43, 83, 34, 78, 36, 45, 40, 47]
  

• C₁₀H₁₀N₁O₅
  Fragment probability: 0.48
  Fragment mass: 155.1278
  Fragment main chain atoms: [21, 47, 34, 32, 31]
  Fragment all atoms: [21, 71, 72, 23, 12, 13, 59, 60, 47, 34, 78, 36, 45, 40, 32, 76, 43, 83, 31, 75, 33, 77, 35, 46, 42, 82]
  

• C₉H₁₀N₁O₄
  Fragment probability: 0.47
  Fragment mass: 126.1098
  Fragment main chain atoms: [21, 47, 34, 32]
  Fragment all atoms: [21, 71, 72, 23, 12, 13, 59, 60, 47, 34, 78, 36, 45, 40, 32, 76, 31, 75, 33, 77, 42, 82, 43, 83]
  

• C₁₀H₁₀N₂O₆
  Fragment probability: 0.50
  Fragment mass: 184.14580000000004
  Fragment main chain atoms: [21, 47, 34, 32, 31, 33]
  Fragment all atoms: [21, 71, 72, 23, 12, 13, 59, 60, 47, 34, 78, 36, 45, 40, 32, 76, 43, 83, 31, 75, 42, 82, 33, 77, 35, 44, 39, 46]
  

• C₆H₅N₁O₂
  Fragment probability: 0.35
  Fragment mass: 96.0839
  Fragment main chain atoms: [21, 47, 34]
  Fragment all atoms: [21, 71, 72, 23, 12, 13, 59, 60, 47, 34, 78, 36, 45, 40]
  

• C₈H₈N₁O₃
  Fragment probability: 0.41
  Fragment mass: 113.0912
  Fragment main chain atoms: [21, 47, 34, 36]
  Fragment all atoms: [21, 71, 72, 23, 12, 13, 59, 60, 47, 34, 78, 32, 76, 31, 75, 43, 83, 36, 45, 40]
  

• C₆H₆N₁O₅
  Fragment probability: 0.62
  Fragment mass: 113.0912
  Fragment main chain atoms: [31, 32, 34]
  Fragment all atoms: [31, 75, 33, 77, 35, 46, 42, 82, 32, 76, 43, 83, 34, 78, 36, 45, 40, 47]
  

• C₄H₅N₁O₄
  Fragment probability: 0.86
  Fragment mass: 113.0912
  Fragment main chain atoms: [32, 31, 33]
  Fragment all atoms: [32, 76, 43, 83, 31, 75, 42, 82, 33, 77, 35, 44, 39, 46]
  

• C₅H₆N₁O₄
  Fragment probability: 0.64
  Fragment mass: 84.0732
  Fragment main chain atoms: [32, 34]
  Fragment all atoms: [32, 76, 31, 75, 33, 77, 42, 82, 43, 83, 34, 78, 36, 45, 40, 47]
  

• C₆H₆N₂O₆
  Fragment probability: 0.81
  Fragment mass: 142.10920000000002
  Fragment main chain atoms: [33, 31, 32, 34]
  Fragment all atoms: [33, 77, 35, 44, 39, 46, 31, 75, 42, 82, 32, 76, 43, 83, 34, 78, 36, 45, 40, 47]
  

• C₂H₁N₁O₂
  Fragment probability: 0.74
  Fragment mass: 71.0546
  Fragment main chain atoms: [34, 36]
  Fragment all atoms: [34, 78, 47, 36, 45, 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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