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

Submission ID: 2Q2
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.99
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₆H₁₂O₇
  Fragment probability: 0.99
  Fragment mass: 196.15480000000008
  Fragment main chain atoms: [1, 2, 3, 4, 5, 6]
  Fragment all atoms: [1, 14, 15, 7, 20, 2, 16, 8, 21, 3, 17, 9, 22, 4, 18, 10, 23, 5, 19, 11, 24, 6, 13, 12, 25]
  

• C₂H₅O₂
  Fragment probability: 0.97
  Fragment mass: 74.0783
  Fragment main chain atoms: [1, 2]
  Fragment all atoms: [1, 14, 15, 7, 20, 2, 16, 8, 21]
  

• C₃H₇O₃
  Fragment probability: 0.98
  Fragment mass: 104.10420000000002
  Fragment main chain atoms: [1, 2, 3]
  Fragment all atoms: [1, 14, 15, 7, 20, 2, 16, 8, 21, 3, 17, 9, 22]
  

• C₄H₉O₄
  Fragment probability: 0.99
  Fragment mass: 134.13010000000003
  Fragment main chain atoms: [1, 2, 3, 4]
  Fragment all atoms: [1, 14, 15, 7, 20, 2, 16, 8, 21, 3, 17, 9, 22, 4, 18, 10, 23]
  

• C₆H₁₁O₆
  Fragment probability: 0.99
  Fragment mass: 148.11370000000002
  Fragment main chain atoms: [6, 5, 4, 3]
  Fragment all atoms: [6, 13, 12, 25, 5, 19, 11, 24, 4, 18, 10, 23, 3, 17, 2, 16, 1, 14, 15, 8, 21, 9, 22]
  

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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