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

Submission ID: 3UN
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.90
• Compound probability: 0.61

List of identified carbohydrate fragments:

• C₁₁H₁₆O₄
  Fragment probability: 0.55
  Fragment mass: 186.20449999999997
  Fragment main chain atoms: [6, 30, 17, 21, 18, 31, 7]
  Fragment all atoms: [6, 49, 50, 1, 34, 35, 36, 30, 17, 24, 21, 12, 14, 57, 58, 13, 59, 60, 61, 62, 15, 18, 25, 31, 7, 51, 52, 2, 37, 38, 39]
  

• C₇H₉O₂
  Fragment probability: 0.46
  Fragment mass: 69.0817
  Fragment main chain atoms: [6, 30, 17]
  Fragment all atoms: [6, 49, 50, 1, 34, 35, 36, 30, 17, 21, 12, 14, 18, 57, 58, 61, 62, 24]
  

• C₉H₁₁O₄
  Fragment probability: 0.53
  Fragment mass: 157.1436
  Fragment main chain atoms: [6, 30, 17, 21, 18]
  Fragment all atoms: [6, 49, 50, 1, 34, 35, 36, 30, 17, 24, 21, 12, 14, 57, 58, 13, 59, 60, 61, 62, 15, 18, 25, 31]
  

• C₄H₅O₂
  Fragment probability: 0.56
  Fragment mass: 157.1436
  Fragment main chain atoms: [6, 30, 17, 21]
  Fragment all atoms: [6, 49, 50, 1, 34, 35, 36, 30, 17, 24, 21]
  

• C₉H₁₁O₄
  Fragment probability: 0.53
  Fragment mass: 157.1436
  Fragment main chain atoms: [7, 31, 18, 21, 17]
  Fragment all atoms: [7, 51, 52, 2, 37, 38, 39, 31, 18, 25, 21, 12, 14, 57, 58, 13, 59, 60, 61, 62, 15, 17, 30, 24]
  

• C₇H₉O₂
  Fragment probability: 0.46
  Fragment mass: 69.0817
  Fragment main chain atoms: [7, 31, 18]
  Fragment all atoms: [7, 51, 52, 2, 37, 38, 39, 31, 18, 21, 17, 12, 14, 57, 58, 61, 62, 25]
  

• C₄H₅O₂
  Fragment probability: 0.56
  Fragment mass: 125.14479999999999
  Fragment main chain atoms: [7, 31, 18, 21]
  Fragment all atoms: [7, 51, 52, 2, 37, 38, 39, 31, 18, 25, 21]
  

• C₇H₆O₄
  Fragment probability: 0.50
  Fragment mass: 128.0827
  Fragment main chain atoms: [17, 21, 18]
  Fragment all atoms: [17, 30, 24, 21, 12, 14, 57, 58, 13, 59, 60, 61, 62, 15, 18, 25, 31]
  

• C₂O₂
  Fragment probability: 0.90
  Fragment mass: 128.0827
  Fragment main chain atoms: [17, 21]
  Fragment all atoms: [17, 30, 24, 21]
  

• C₂O₂
  Fragment probability: 0.90
  Fragment mass: 96.0839
  Fragment main chain atoms: [18, 21]
  Fragment all atoms: [18, 25, 31, 21]
  

• C₄H₉O₁
  Fragment probability: 0.56
  Fragment mass: 57.113899999999994
  Fragment main chain atoms: [3, 20, 4]
  Fragment all atoms: [3, 40, 41, 42, 20, 5, 46, 47, 48, 32, 4, 43, 44, 45]
  

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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