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

Submission ID: 03D
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.54
• Compound probability: 0.61

List of identified carbohydrate fragments:

• C₆H₉O₂
  Fragment probability: 0.54
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [26, 27]
  Fragment all atoms: [26, 77, 18, 68, 69, 22, 32, 82, 27, 78, 19, 70, 71, 24, 75, 33, 83]
  

• C₁₆H₂₃N₁O₅
  Fragment probability: 0.50
  Fragment mass: 225.28340000000003
  Fragment main chain atoms: [26, 27, 19, 24, 30, 31, 25, 29, 28]
  Fragment all atoms: [26, 77, 18, 68, 69, 22, 32, 82, 27, 78, 33, 83, 19, 70, 71, 24, 75, 16, 64, 65, 23, 74, 30, 36, 31, 25, 76, 17, 66, 67, 21, 73, 29, 80, 35, 85, 28, 79, 15, 62, 63, 20, 72, 34, 84]
  

• C₁₃H₁₈N₁O₄
  Fragment probability: 0.48
  Fragment mass: 211.2569
  Fragment main chain atoms: [26, 27, 19, 24, 30, 31, 25, 29]
  Fragment all atoms: [26, 77, 18, 68, 69, 22, 32, 82, 27, 78, 33, 83, 19, 70, 71, 24, 75, 16, 64, 65, 23, 74, 30, 36, 31, 25, 76, 17, 66, 67, 21, 73, 29, 80, 35, 85]
  

• C₁₃H₁₉N₁O₄
  Fragment probability: 0.50
  Fragment mass: 211.25690000000003
  Fragment main chain atoms: [27, 19, 24, 30, 31, 25, 29, 28]
  Fragment all atoms: [27, 78, 33, 83, 19, 70, 71, 24, 75, 16, 64, 65, 23, 74, 30, 36, 31, 25, 76, 17, 66, 67, 21, 73, 29, 80, 35, 85, 28, 79, 15, 62, 63, 20, 72, 34, 84]
  

• C₁₀H₁₄N₁O₃
  Fragment probability: 0.48
  Fragment mass: 197.2304
  Fragment main chain atoms: [27, 19, 24, 30, 31, 25, 29]
  Fragment all atoms: [27, 78, 33, 83, 19, 70, 71, 24, 75, 16, 64, 65, 23, 74, 30, 36, 31, 25, 76, 17, 66, 67, 21, 73, 29, 80, 35, 85]
  

• C₆H₁₀N₁O₂
  Fragment probability: 0.54
  Fragment mass: 68.0969
  Fragment main chain atoms: [28, 29]
  Fragment all atoms: [28, 79, 15, 62, 63, 20, 72, 34, 84, 29, 80, 25, 76, 17, 66, 67, 31, 35, 85]
  

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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