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

Submission ID: 5D6
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.68

List of identified carbohydrate fragments:

• C₆H₈N₂O₄
  Fragment probability: 1.00
  Fragment mass: 173.14630000000002
  Fragment main chain atoms: [17, 21, 22, 19, 18, 16]
  Fragment all atoms: [17, 63, 28, 21, 67, 37, 22, 68, 38, 19, 65, 32, 74, 18, 64, 31, 73, 16, 62, 26]
  

• C₄H₇O₅
  Fragment probability: 0.93
  Fragment mass: 135.0951
  Fragment main chain atoms: [11, 15, 20, 24]
  Fragment all atoms: [11, 59, 60, 29, 71, 15, 61, 30, 72, 20, 66, 36, 24, 34, 35, 75]
  

• C₂H₅O₂
  Fragment probability: 0.97
  Fragment mass: 73.07039999999999
  Fragment main chain atoms: [11, 15]
  Fragment all atoms: [11, 59, 60, 29, 71, 15, 61, 30, 72]
  

• C₂H₂O₃
  Fragment probability: 0.80
  Fragment mass: 88.06190000000001
  Fragment main chain atoms: [24, 20]
  Fragment all atoms: [24, 34, 35, 75, 20, 66, 36]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 68.07379999999999
  Fragment main chain atoms: [1, 12]
  Fragment all atoms: [1, 39, 40, 41, 12]
  

• C₄H₄N₁O₁
  Fragment probability: 0.33
  Fragment mass: 80.08449999999999
  Fragment main chain atoms: [10, 12, 23]
  Fragment all atoms: [10, 58, 12, 1, 39, 40, 41, 23, 33, 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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