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

Submission ID: MUN
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.99
• Compound probability: 0.67

List of identified carbohydrate fragments:

• C₄H₇O₄
  Fragment probability: 0.99
  Fragment mass: 116.1149
  Fragment main chain atoms: [11, 13, 12, 18, 14]
  Fragment all atoms: [11, 38, 39, 15, 43, 13, 42, 16, 44, 12, 40, 41, 18, 14, 17]
  

• C₈H₁₃O₄
  Fragment probability: 0.66
  Fragment mass: 159.1594
  Fragment main chain atoms: [11, 13, 12, 18, 14, 10, 9]
  Fragment all atoms: [11, 38, 39, 15, 43, 13, 42, 16, 44, 12, 40, 41, 18, 14, 17, 10, 37, 9, 36, 8, 34, 35, 7, 32, 33]
  

• C₇H₁₁O₄
  Fragment probability: 0.68
  Fragment mass: 145.1329
  Fragment main chain atoms: [11, 13, 12, 18, 14, 10]
  Fragment all atoms: [11, 38, 39, 15, 43, 13, 42, 16, 44, 12, 40, 41, 18, 14, 17, 10, 37, 9, 36, 8, 34, 35]
  

• C₅H₆O₂
  Fragment probability: 0.50
  Fragment mass: 114.0991
  Fragment main chain atoms: [12, 18, 14, 10]
  Fragment all atoms: [12, 40, 41, 18, 14, 17, 10, 37, 9, 36, 8, 34, 35]
  

• C₅H₆O₂
  Fragment probability: 0.50
  Fragment mass: 84.07320000000001
  Fragment main chain atoms: [14, 10, 9]
  Fragment all atoms: [14, 17, 18, 10, 37, 9, 36, 8, 34, 35, 7, 32, 33]
  

• C₄H₄O₂
  Fragment probability: 0.50
  Fragment mass: 70.04670000000002
  Fragment main chain atoms: [14, 10]
  Fragment all atoms: [14, 17, 18, 10, 37, 9, 36, 8, 34, 35]
  

• C₄H₆
  Fragment probability: 0.38
  Fragment mass: 84.07319999999999
  Fragment main chain atoms: [9, 10]
  Fragment all atoms: [9, 36, 8, 34, 35, 7, 32, 33, 10, 37]
  

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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