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

Submission ID: BTJ
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.67
• Compound probability: 0.25

List of identified carbohydrate fragments:

• C₄H₈N₁O₂
  Fragment probability: 0.67
  Fragment mass: 103.11939999999998
  Fragment main chain atoms: [30, 70, 31]
  Fragment all atoms: [30, 111, 112, 29, 109, 110, 58, 70, 31, 113, 114, 32, 115, 116, 71]
  

• C₆H₁₀N₂O₃
  Fragment probability: 0.57
  Fragment mass: 145.15599999999998
  Fragment main chain atoms: [30, 70, 31, 32, 71, 36]
  Fragment all atoms: [30, 111, 112, 29, 109, 110, 58, 70, 31, 113, 114, 32, 115, 116, 71, 36, 123, 124, 48, 63, 60]
  

• C₅H₈N₂O₂
  Fragment probability: 0.50
  Fragment mass: 130.1447
  Fragment main chain atoms: [30, 29, 58, 52, 37, 2]
  Fragment all atoms: [30, 111, 112, 70, 29, 109, 110, 58, 52, 67, 37, 125, 59, 2, 74, 75, 76]
  

• C₆H₈N₂O₃
  Fragment probability: 0.50
  Fragment mass: 172.1813
  Fragment main chain atoms: [30, 29, 58, 52, 37, 59, 54]
  Fragment all atoms: [30, 111, 112, 70, 29, 109, 110, 58, 52, 67, 37, 125, 2, 74, 75, 76, 59, 54, 69]
  

• C₄H₆N₁O₃
  Fragment probability: 0.67
  Fragment mass: 102.0884
  Fragment main chain atoms: [31, 32, 71, 36]
  Fragment all atoms: [31, 113, 114, 70, 32, 115, 116, 71, 36, 123, 124, 48, 63, 60]
  

• C₇H₁₂N₂O₃
  Fragment probability: 0.56
  Fragment mass: 174.1971
  Fragment main chain atoms: [31, 70, 30, 29, 58, 52, 37, 2]
  Fragment all atoms: [31, 113, 114, 32, 115, 116, 71, 70, 30, 111, 112, 29, 109, 110, 58, 52, 67, 37, 125, 59, 2, 74, 75, 76]
  

• C₈H₁₂N₂O₄
  Fragment probability: 0.56
  Fragment mass: 216.23369999999997
  Fragment main chain atoms: [31, 70, 30, 29, 58, 52, 37, 59, 54]
  Fragment all atoms: [31, 113, 114, 32, 115, 116, 71, 70, 30, 111, 112, 29, 109, 110, 58, 52, 67, 37, 125, 2, 74, 75, 76, 59, 54, 69]
  

• C₁₀H₁₄N₃O₅
  Fragment probability: 0.52
  Fragment mass: 258.27029999999996
  Fragment main chain atoms: [36, 71, 32, 31, 70, 30, 29, 58, 52, 37, 59, 54]
  Fragment all atoms: [36, 123, 124, 48, 63, 60, 71, 32, 115, 116, 31, 113, 114, 70, 30, 111, 112, 29, 109, 110, 58, 52, 67, 37, 125, 2, 74, 75, 76, 59, 54, 69]
  

• C₄H₄N₂O₂
  Fragment probability: 0.40
  Fragment mass: 113.11430000000001
  Fragment main chain atoms: [2, 37, 59, 54]
  Fragment all atoms: [2, 74, 75, 76, 37, 125, 52, 67, 58, 59, 54, 69]
  

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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