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

Submission ID: SP2
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.60
• Compound probability: 0.64

List of identified carbohydrate fragments:

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 55.098099999999995
  Fragment main chain atoms: [1, 34]
  Fragment all atoms: [1, 43, 44, 45, 34]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 55.098099999999995
  Fragment main chain atoms: [2, 34]
  Fragment all atoms: [2, 46, 47, 48, 34]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 53.0823
  Fragment main chain atoms: [3, 35]
  Fragment all atoms: [3, 49, 50, 51, 35]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 53.0823
  Fragment main chain atoms: [4, 36]
  Fragment all atoms: [4, 52, 53, 54, 36]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [5, 37]
  Fragment all atoms: [5, 55, 56, 57, 37]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [6, 38]
  Fragment all atoms: [6, 58, 59, 60, 38]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 53.0823
  Fragment main chain atoms: [7, 39]
  Fragment all atoms: [7, 61, 62, 63, 39]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [8, 40]
  Fragment all atoms: [8, 64, 65, 66, 40]
  

• C₅H₁₀O₁
  Fragment probability: 0.60
  Fragment mass: 56.105999999999995
  Fragment main chain atoms: [9, 41, 10]
  Fragment all atoms: [9, 67, 68, 69, 41, 33, 103, 104, 19, 85, 86, 42, 10, 70, 71, 72]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 69.1246
  Fragment main chain atoms: [20, 34]
  Fragment all atoms: [20, 87, 14, 78, 79, 23, 90, 91, 34]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [26, 37]
  Fragment all atoms: [26, 94, 17, 82, 83, 29, 97, 98, 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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