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

Submission ID: NE6
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.67

List of identified carbohydrate fragments:

• C₁₀H₈O₄
  Fragment probability: 1.00
  Fragment mass: 151.0962
  Fragment main chain atoms: [18, 14, 19, 30, 22, 20]
  Fragment all atoms: [18, 25, 14, 59, 19, 16, 60, 3, 10, 37, 38, 39, 54, 55, 30, 22, 27, 20, 61, 21, 17, 26]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [2, 15]
  Fragment all atoms: [2, 34, 35, 36, 15]
  

• C₈H₆O₁
  Fragment probability: 0.25
  Fragment mass: 65.093
  Fragment main chain atoms: [4, 17, 21]
  Fragment all atoms: [4, 40, 41, 42, 17, 12, 57, 11, 56, 21, 20, 61, 18, 22, 26]
  

• C₅H₇
  Fragment probability: 0.35
  Fragment mass: 50.0586
  Fragment main chain atoms: [11, 12]
  Fragment all atoms: [11, 56, 15, 2, 9, 34, 35, 36, 52, 53, 12, 57]
  

• C₉H₆O₁
  Fragment probability: 0.22
  Fragment mass: 78.1116
  Fragment main chain atoms: [12, 17, 21]
  Fragment all atoms: [12, 57, 11, 56, 15, 17, 4, 40, 41, 42, 21, 20, 61, 18, 22, 26]
  

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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