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

Submission ID: HH0
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.61
• Compound probability: 0.27

List of identified carbohydrate fragments:

• C₆H₈N₂O₃
  Fragment probability: 0.50
  Fragment mass: 158.1548
  Fragment main chain atoms: [36, 25, 38, 32, 24, 9]
  Fragment all atoms: [36, 47, 50, 25, 102, 10, 80, 81, 82, 38, 32, 43, 24, 101, 37, 9, 77, 78, 79]
  

• C₄H₇N₁O₂
  Fragment probability: 0.61
  Fragment mass: 71.07770000000001
  Fragment main chain atoms: [36, 50, 11]
  Fragment all atoms: [36, 25, 102, 10, 80, 81, 82, 38, 47, 50, 11, 83, 84, 85]
  

• C₇H₈N₂O₄
  Fragment probability: 0.50
  Fragment mass: 199.1835
  Fragment main chain atoms: [36, 25, 38, 32, 24, 37, 33]
  Fragment all atoms: [36, 47, 50, 25, 102, 10, 80, 81, 82, 38, 32, 43, 24, 101, 9, 77, 78, 79, 37, 33, 44]
  

• C₇H₁₁N₂O₃
  Fragment probability: 0.53
  Fragment mass: 173.1892
  Fragment main chain atoms: [9, 24, 32, 38, 25, 36, 50, 11]
  Fragment all atoms: [9, 77, 78, 79, 24, 101, 37, 32, 43, 38, 25, 102, 10, 80, 81, 82, 36, 47, 50, 11, 83, 84, 85]
  

• C₄H₄N₂O₂
  Fragment probability: 0.40
  Fragment mass: 112.10640000000001
  Fragment main chain atoms: [9, 24, 37, 33]
  Fragment all atoms: [9, 77, 78, 79, 24, 101, 32, 43, 38, 37, 33, 44]
  

• C₈H₁₁N₂O₄
  Fragment probability: 0.53
  Fragment mass: 214.21789999999996
  Fragment main chain atoms: [11, 50, 36, 25, 38, 32, 24, 37, 33]
  Fragment all atoms: [11, 83, 84, 85, 50, 36, 47, 25, 102, 10, 80, 81, 82, 38, 32, 43, 24, 101, 9, 77, 78, 79, 37, 33, 44]
  

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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