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

Submission ID: ERA
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.61
• Compound probability: 0.53

List of identified carbohydrate fragments:

• C₆H₉N₁O₁
  Fragment probability: 0.42
  Fragment mass: 84.0963
  Fragment main chain atoms: [36, 40, 44]
  Fragment all atoms: [36, 111, 34, 108, 32, 104, 105, 40, 117, 39, 116, 38, 114, 115, 42, 44, 120]
  

• C₇H₁₂N₁O₂
  Fragment probability: 0.53
  Fragment mass: 129.15660000000003
  Fragment main chain atoms: [38, 39, 40, 36, 34]
  Fragment all atoms: [38, 114, 115, 43, 119, 39, 116, 42, 40, 117, 44, 120, 36, 111, 34, 108, 32, 104, 105, 30, 100, 101]
  

• C₄H₇N₁O₂
  Fragment probability: 0.61
  Fragment mass: 115.13010000000001
  Fragment main chain atoms: [38, 39, 40, 36]
  Fragment all atoms: [38, 114, 115, 43, 119, 39, 116, 42, 40, 117, 44, 120, 36, 111]
  

• C₄H₆
  Fragment probability: 0.38
  Fragment mass: 53.0823
  Fragment main chain atoms: [11, 13]
  Fragment all atoms: [11, 68, 9, 64, 65, 7, 60, 61, 13, 71]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 52.0744
  Fragment main chain atoms: [13, 15]
  Fragment all atoms: [13, 71, 11, 68, 9, 64, 65, 15, 74]
  

• C₆H₈
  Fragment probability: 0.33
  Fragment mass: 53.0823
  Fragment main chain atoms: [15, 17]
  Fragment all atoms: [15, 74, 13, 71, 11, 68, 17, 77, 18, 78, 79, 19, 80, 81]
  

• C₆H₁₀
  Fragment probability: 0.42
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [25, 27]
  Fragment all atoms: [25, 92, 23, 88, 89, 22, 86, 87, 27, 95, 29, 98, 99, 31, 102, 103]
  

• C₆H₉O₁
  Fragment probability: 0.46
  Fragment mass: 70.0896
  Fragment main chain atoms: [34, 36]
  Fragment all atoms: [34, 108, 32, 104, 105, 30, 100, 101, 36, 111, 40, 117, 39, 116, 44, 120]
  

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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