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

Submission ID: MLK
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.59

List of identified carbohydrate fragments:

• C₁₅H₁₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 218.2512
  Fragment main chain atoms: [33, 36, 29, 34, 17, 38]
  Fragment all atoms: [33, 97, 37, 35, 30, 96, 44, 99, 36, 25, 22, 92, 12, 74, 75, 46, 90, 15, 27, 80, 81, 93, 29, 95, 48, 34, 18, 13, 86, 87, 49, 76, 77, 17, 84, 85, 38]
  

• C₁₆H₁₇N₁O₅
  Fragment probability: 1.00
  Fragment mass: 201.2208
  Fragment main chain atoms: [33, 37, 35, 27, 22, 36]
  Fragment all atoms: [33, 97, 38, 37, 30, 96, 29, 95, 48, 44, 99, 35, 16, 82, 83, 24, 91, 43, 98, 27, 93, 28, 94, 21, 89, 47, 22, 90, 15, 80, 81, 36, 25, 92, 12, 74, 75, 46, 34]
  

• C₁₂H₁₃O₄
  Fragment probability: 1.00
  Fragment mass: 166.1735
  Fragment main chain atoms: [28, 21, 24, 16, 35, 27]
  Fragment all atoms: [28, 94, 47, 21, 89, 15, 80, 81, 22, 90, 24, 91, 45, 16, 82, 83, 35, 37, 33, 30, 97, 96, 44, 99, 43, 98, 27, 93, 36]
  

• C₁₄H₁₆N₁O₃
  Fragment probability: 1.00
  Fragment mass: 205.23260000000002
  Fragment main chain atoms: [13, 12, 25, 36, 29, 34]
  Fragment all atoms: [13, 76, 77, 12, 74, 75, 25, 92, 46, 36, 22, 33, 90, 15, 27, 80, 81, 93, 97, 37, 38, 29, 95, 30, 96, 48, 34, 18, 17, 86, 87, 49, 84, 85]
  

• C₆H₇O₂
  Fragment probability: 0.46
  Fragment mass: 66.05799999999999
  Fragment main chain atoms: [18, 49, 32]
  Fragment all atoms: [18, 86, 87, 34, 13, 17, 29, 76, 77, 84, 85, 95, 49, 32, 42]
  

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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