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

Submission ID: CYV
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.65
• Compound probability: 0.69

List of identified carbohydrate fragments:

• C₅H₉O₂
  Fragment probability: 0.65
  Fragment mass: 71.0975
  Fragment main chain atoms: [9, 44, 26]
  Fragment all atoms: [9, 70, 71, 1, 46, 47, 48, 44, 26, 13, 77, 78, 12, 75, 76, 39]
  

• C₉H₁₄N₂O₃
  Fragment probability: 0.50
  Fragment mass: 186.2078
  Fragment main chain atoms: [18, 24, 30, 36, 27, 20, 4]
  Fragment all atoms: [18, 87, 88, 37, 99, 24, 93, 35, 30, 42, 36, 27, 94, 25, 17, 85, 86, 38, 20, 89, 5, 58, 59, 60, 4, 55, 56, 57]
  

• C₈H₁₃N₂O₄
  Fragment probability: 0.58
  Fragment mass: 188.2005
  Fragment main chain atoms: [18, 24, 35, 31, 45, 32, 6]
  Fragment all atoms: [18, 87, 88, 37, 99, 24, 93, 30, 42, 36, 35, 31, 43, 45, 32, 7, 8, 64, 65, 66, 67, 68, 69, 6, 61, 62, 63]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 55.098099999999995
  Fragment main chain atoms: [2, 19]
  Fragment all atoms: [2, 49, 50, 51, 19]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 55.098099999999995
  Fragment main chain atoms: [3, 19]
  Fragment all atoms: [3, 52, 53, 54, 19]
  

• C₄H₉O₁
  Fragment probability: 0.56
  Fragment mass: 57.113899999999994
  Fragment main chain atoms: [6, 32, 7]
  Fragment all atoms: [6, 61, 62, 63, 32, 8, 67, 68, 69, 45, 7, 64, 65, 66]
  

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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