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

Submission ID: 0OA
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.46

List of identified carbohydrate fragments:

• C₆H₁₀O₅
  Fragment probability: 1.00
  Fragment mass: 162.14020000000002
  Fragment main chain atoms: [32, 25, 31, 33, 34, 35]
  Fragment all atoms: [32, 108, 43, 25, 97, 98, 31, 107, 36, 112, 33, 109, 37, 113, 34, 110, 38, 114, 35, 111, 45]
  

• C₄H₈O₁
  Fragment probability: 0.62
  Fragment mass: 87.09689999999999
  Fragment main chain atoms: [24, 42, 27]
  Fragment all atoms: [24, 95, 96, 21, 89, 90, 17, 81, 82, 42, 27, 101, 102]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 117.12279999999998
  Fragment main chain atoms: [24, 42, 27, 30, 28]
  Fragment all atoms: [24, 95, 96, 21, 89, 90, 17, 81, 82, 42, 27, 101, 102, 30, 106, 41, 28, 103, 104, 44]
  

• C₇H₁₄O₃
  Fragment probability: 0.71
  Fragment mass: 132.15719999999996
  Fragment main chain atoms: [24, 42, 27, 30, 41, 2]
  Fragment all atoms: [24, 95, 96, 21, 89, 90, 17, 81, 82, 42, 27, 101, 102, 30, 106, 28, 103, 104, 44, 41, 2, 50, 51, 52]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [27, 30, 28]
  Fragment all atoms: [27, 101, 102, 42, 30, 106, 41, 28, 103, 104, 44]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [27, 30, 41, 2]
  Fragment all atoms: [27, 101, 102, 42, 30, 106, 28, 103, 104, 44, 41, 2, 50, 51, 52]
  

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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