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

Submission ID: 3K5
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.51

List of identified carbohydrate fragments:

• C₆H₉O₅
  Fragment probability: 1.00
  Fragment mass: 161.13230000000004
  Fragment main chain atoms: [35, 34, 31, 21, 51, 38, 45, 100, 108]
  Fragment all atoms: [35, 104, 55, 34, 103, 53, 31, 21, 94, 3, 64, 65, 66, 51, 38, 106, 56, 45, 100, 108]
  

• C₆H₁₀O₅
  Fragment probability: 1.00
  Fragment mass: 162.14020000000005
  Fragment main chain atoms: [32, 33, 30, 20, 50, 37, 46, 101, 109, 99, 44, 107]
  Fragment all atoms: [32, 33, 102, 52, 30, 20, 93, 2, 61, 62, 63, 50, 37, 105, 55, 46, 101, 109, 99, 44, 107]
  

• C₆H₄O₂
  Fragment probability: 0.33
  Fragment mass: 82.05740000000002
  Fragment main chain atoms: [29, 14, 11]
  Fragment all atoms: [29, 54, 43, 14, 83, 11, 78, 24, 9, 10, 76, 77]
  

• C₄H₂O₂
  Fragment probability: 0.38
  Fragment mass: 70.04670000000002
  Fragment main chain atoms: [29, 14]
  Fragment all atoms: [29, 54, 43, 14, 83, 11, 78, 24]
  

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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