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

Submission ID: LPX
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.50

List of identified carbohydrate fragments:

• C₅H₁₀N₁O₄
  Fragment probability: 0.82
  Fragment mass: 214.13310000000004
  Fragment main chain atoms: [17, 28, 30, 29, 19, 20, 18]
  Fragment all atoms: [17, 64, 65, 16, 62, 63, 22, 28, 30, 29, 19, 68, 69, 20, 70, 23, 73, 18, 66, 67, 27]
  

• C₃H₆N₁O₂
  Fragment probability: 0.71
  Fragment mass: 184.1072
  Fragment main chain atoms: [17, 28, 30, 29, 19]
  Fragment all atoms: [17, 64, 65, 16, 62, 63, 22, 28, 30, 29, 19, 68, 69]
  

• C₈H₁₄N₁O₅
  Fragment probability: 0.71
  Fragment mass: 240.17030000000005
  Fragment main chain atoms: [17, 28, 30, 29, 19, 20, 18, 27, 21]
  Fragment all atoms: [17, 64, 65, 16, 62, 63, 22, 28, 30, 29, 19, 68, 69, 20, 70, 23, 73, 18, 66, 67, 27, 21, 15, 60, 61, 14, 58, 59, 24]
  

• C₃H₆O₃
  Fragment probability: 1.00
  Fragment mass: 90.0777
  Fragment main chain atoms: [18, 20, 19]
  Fragment all atoms: [18, 66, 67, 27, 20, 70, 23, 73, 19, 68, 69, 29]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 86.089
  Fragment main chain atoms: [18, 27, 21]
  Fragment all atoms: [18, 66, 67, 27, 21, 15, 60, 61, 14, 58, 59, 24]
  

• C₆H₁₀O₄
  Fragment probability: 0.75
  Fragment mass: 116.11489999999999
  Fragment main chain atoms: [19, 20, 18, 27, 21]
  Fragment all atoms: [19, 68, 69, 29, 20, 70, 23, 73, 18, 66, 67, 27, 21, 15, 60, 61, 14, 58, 59, 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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