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

Submission ID: 6DO
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.48
• Compound probability: 0.83

List of identified carbohydrate fragments:

• C₁₁H₁₅N₂O₄
  Fragment probability: 0.48
  Fragment mass: 214.21789999999996
  Fragment main chain atoms: [39, 28, 41, 36, 26, 35, 52, 11]
  Fragment all atoms: [39, 49, 50, 117, 28, 107, 21, 99, 100, 27, 41, 36, 46, 26, 106, 7, 71, 72, 73, 35, 113, 29, 108, 19, 95, 96, 44, 52, 11, 83, 84, 85]
  

• C₁₂H₂₂N₃O₂
  Fragment probability: 0.48
  Fragment mass: 209.22460000000004
  Fragment main chain atoms: [8, 40, 32, 37, 42, 33, 38, 43, 9]
  Fragment all atoms: [8, 74, 75, 76, 40, 32, 110, 23, 103, 2, 3, 56, 57, 58, 59, 60, 61, 37, 47, 42, 33, 111, 24, 104, 4, 5, 62, 63, 64, 65, 66, 67, 38, 48, 43, 9, 77, 78, 79]
  

• C₁₉H₃₂N₃O₃
  Fragment probability: 0.46
  Fragment mass: 280.3221
  Fragment main chain atoms: [8, 40, 32, 37, 42, 33, 38, 43, 34, 30, 51, 10]
  Fragment all atoms: [8, 74, 75, 76, 40, 32, 110, 23, 103, 2, 3, 56, 57, 58, 59, 60, 61, 37, 47, 42, 33, 111, 24, 104, 4, 5, 62, 63, 64, 65, 66, 67, 38, 48, 43, 34, 112, 25, 105, 6, 12, 68, 69, 70, 86, 87, 30, 109, 22, 101, 102, 31, 51, 10, 80, 81, 82]
  

• C₉H₁₆N₁O₁
  Fragment probability: 0.47
  Fragment mass: 141.1673
  Fragment main chain atoms: [9, 43, 34, 30, 51, 10]
  Fragment all atoms: [9, 77, 78, 79, 43, 34, 112, 25, 105, 6, 12, 68, 69, 70, 86, 87, 30, 109, 22, 101, 102, 31, 51, 10, 80, 81, 82]
  

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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