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

Submission ID: SO5
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.62

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.11310000000003
  Fragment main chain atoms: [50, 22, 16, 17, 13]
  Fragment all atoms: [50, 22, 85, 31, 16, 82, 33, 90, 17, 83, 51, 13, 81, 8, 74, 75, 48]
  

• C₅H₈N₁O₂
  Fragment probability: 0.55
  Fragment mass: 84.0963
  Fragment main chain atoms: [7, 47, 23]
  Fragment all atoms: [7, 72, 73, 6, 70, 71, 26, 47, 23, 12, 80, 1, 57, 58, 59, 36]
  

• C₆H₈N₂O₃
  Fragment probability: 0.50
  Fragment mass: 172.1813
  Fragment main chain atoms: [7, 6, 26, 14, 4, 5, 27, 21]
  Fragment all atoms: [7, 72, 73, 47, 6, 70, 71, 26, 14, 32, 4, 66, 67, 5, 68, 69, 27, 21, 35]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [8, 48, 54, 52, 55, 49, 9]
  Fragment all atoms: [8, 74, 75, 48, 54, 52, 55, 49, 9, 76, 77, 24, 18, 2, 3, 84, 60, 61, 62, 63, 64, 65]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [9, 24, 2]
  Fragment all atoms: [9, 76, 77, 49, 24, 18, 3, 84, 21, 34, 91, 63, 64, 65, 2, 60, 61, 62]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [9, 24, 18, 21]
  Fragment all atoms: [9, 76, 77, 49, 24, 2, 3, 60, 61, 62, 63, 64, 65, 18, 84, 34, 91, 21, 35, 27]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [9, 24]
  Fragment all atoms: [9, 76, 77, 49, 24]
  

• C₃H₄O₂
  Fragment probability: 0.67
  Fragment mass: 72.06250000000001
  Fragment main chain atoms: [23, 12, 1]
  Fragment all atoms: [23, 36, 47, 12, 80, 1, 57, 58, 59]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [2, 24]
  Fragment all atoms: [2, 60, 61, 62, 24]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [3, 24]
  Fragment all atoms: [3, 63, 64, 65, 24]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [21, 18, 24]
  Fragment all atoms: [21, 35, 27, 18, 84, 34, 91, 24]
  

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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