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

Submission ID: WZ4
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.97

List of identified carbohydrate fragments:

• C₆H₉O₆
  Fragment probability: 1.00
  Fragment mass: 177.13170000000005
  Fragment main chain atoms: [19, 12, 55, 30, 26, 27, 43, 87, 110, 50, 94, 117]
  Fragment all atoms: [19, 12, 80, 6, 73, 74, 52, 55, 30, 98, 51, 26, 27, 95, 58, 43, 87, 110, 50, 94, 117]
  

• C₆H₁₀O₅
  Fragment probability: 1.00
  Fragment mass: 162.14020000000005
  Fragment main chain atoms: [24, 21, 18, 13, 56, 31, 48, 92, 115, 45, 89, 112, 42, 86, 109]
  Fragment all atoms: [24, 21, 18, 13, 81, 7, 75, 76, 56, 31, 99, 52, 48, 92, 115, 45, 89, 112, 42, 86, 109]
  

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [23, 17, 10, 54, 32, 28, 47, 91, 114, 41, 85, 108]
  Fragment all atoms: [23, 17, 10, 78, 4, 69, 70, 36, 104, 54, 32, 100, 58, 28, 96, 59, 47, 91, 114, 41, 85, 108]
  

• C₈H₁₄N₁O₆
  Fragment probability: 1.00
  Fragment mass: 220.19930000000002
  Fragment main chain atoms: [20, 15, 9, 53, 29, 14, 8, 102, 1, 38, 34, 44, 88, 111, 39, 83, 106]
  Fragment all atoms: [20, 15, 9, 77, 3, 67, 68, 35, 103, 53, 29, 97, 59, 14, 82, 8, 102, 1, 61, 62, 63, 38, 34, 44, 88, 111, 39, 83, 106]
  

• C₆H₁₁O₅
  Fragment probability: 1.00
  Fragment mass: 163.14810000000006
  Fragment main chain atoms: [25, 22, 16, 11, 57, 33, 93, 49, 116, 46, 90, 113, 40, 84, 107]
  Fragment all atoms: [25, 22, 16, 11, 79, 5, 71, 72, 37, 105, 57, 33, 101, 93, 49, 116, 46, 90, 113, 40, 84, 107]
  

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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