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

Submission ID: FFK
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.84

List of identified carbohydrate fragments:

• C₈H₁₄N₁O₆
  Fragment probability: 1.00
  Fragment mass: 220.19930000000002
  Fragment main chain atoms: [25, 27, 26, 24, 39, 28, 23, 87, 6, 29, 31, 85, 33, 90, 32, 84, 89]
  Fragment all atoms: [25, 83, 27, 26, 24, 82, 18, 80, 81, 30, 88, 39, 28, 86, 40, 23, 87, 6, 59, 60, 61, 29, 31, 85, 33, 90, 32, 84, 89]
  

• C₂H₃O₁
  Fragment probability: 0.62
  Fragment mass: 55.0552
  Fragment main chain atoms: [17, 16]
  Fragment all atoms: [17, 78, 79, 38, 16, 77]
  

• C₃H₃O₁
  Fragment probability: 0.42
  Fragment mass: 84.1161
  Fragment main chain atoms: [17, 16, 22]
  Fragment all atoms: [17, 78, 79, 38, 16, 77, 22]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 55.098099999999995
  Fragment main chain atoms: [1, 19]
  Fragment all atoms: [1, 44, 45, 46, 19]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 55.098099999999995
  Fragment main chain atoms: [2, 19]
  Fragment all atoms: [2, 47, 48, 49, 19]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [3, 20]
  Fragment all atoms: [3, 50, 51, 52, 20]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [4, 21]
  Fragment all atoms: [4, 53, 54, 55, 21]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [5, 22]
  Fragment all atoms: [5, 56, 57, 58, 22]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 69.1246
  Fragment main chain atoms: [10, 19]
  Fragment all atoms: [10, 68, 7, 62, 63, 11, 69, 70, 19]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [12, 20]
  Fragment all atoms: [12, 71, 8, 64, 65, 13, 72, 73, 20]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [14, 21]
  Fragment all atoms: [14, 74, 9, 66, 67, 15, 75, 76, 21]
  

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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