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

Submission ID: NHN
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.35
• Compound probability: 0.37

List of identified carbohydrate fragments:

• C₁₂H₁₁N₄O₄
  Fragment probability: 0.34
  Fragment mass: 251.24140000000008
  Fragment main chain atoms: [2, 47, 41, 36, 46, 35, 25, 43, 40, 38]
  Fragment all atoms: [2, 61, 62, 63, 47, 41, 54, 36, 108, 28, 14, 15, 82, 83, 46, 35, 50, 25, 100, 101, 43, 40, 53, 38, 32, 106, 12, 79, 80, 44, 51]
  

• C₉H₈N₃O₃
  Fragment probability: 0.33
  Fragment mass: 223.20820000000006
  Fragment main chain atoms: [2, 47, 41, 36, 46, 35, 25, 43, 40]
  Fragment all atoms: [2, 61, 62, 63, 47, 41, 54, 36, 108, 28, 14, 15, 82, 83, 46, 35, 50, 25, 100, 101, 43, 40, 53]
  

• C₁₂H₁₁N₄O₄
  Fragment probability: 0.34
  Fragment mass: 251.24140000000008
  Fragment main chain atoms: [3, 47, 41, 36, 46, 35, 25, 43, 40, 38]
  Fragment all atoms: [3, 64, 65, 66, 47, 41, 54, 36, 108, 28, 14, 15, 82, 83, 46, 35, 50, 25, 100, 101, 43, 40, 53, 38, 32, 106, 12, 79, 80, 44, 51]
  

• C₉H₈N₃O₃
  Fragment probability: 0.33
  Fragment mass: 223.20820000000006
  Fragment main chain atoms: [3, 47, 41, 36, 46, 35, 25, 43, 40]
  Fragment all atoms: [3, 64, 65, 66, 47, 41, 54, 36, 108, 28, 14, 15, 82, 83, 46, 35, 50, 25, 100, 101, 43, 40, 53]
  

• C₄H₃N₂O₂
  Fragment probability: 0.35
  Fragment mass: 68.054
  Fragment main chain atoms: [38, 40]
  Fragment all atoms: [38, 32, 106, 12, 79, 80, 44, 51, 40, 53, 43]
  

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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