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

Submission ID: CH5
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.98
• Compound probability: 0.88

List of identified carbohydrate fragments:

• C₅H₁₁N₁O₄
  Fragment probability: 0.77
  Fragment mass: 213.12520000000004
  Fragment main chain atoms: [5, 14, 16, 15, 7, 8, 6]
  Fragment all atoms: [5, 28, 29, 4, 26, 27, 9, 14, 16, 15, 7, 32, 33, 8, 34, 11, 36, 6, 30, 31, 10, 35]
  

• C₃H₆N₁O₂
  Fragment probability: 0.71
  Fragment mass: 182.0914
  Fragment main chain atoms: [5, 14, 16, 15, 7]
  Fragment all atoms: [5, 28, 29, 4, 26, 27, 9, 14, 16, 15, 7, 32, 33]
  

• C₃H₇N₁O₁
  Fragment probability: 0.50
  Fragment mass: 117.16900000000001
  Fragment main chain atoms: [5, 4, 9, 1]
  Fragment all atoms: [5, 28, 29, 14, 4, 26, 27, 9, 1, 17, 18, 19]
  

• C₃H₇N₁O₁
  Fragment probability: 0.50
  Fragment mass: 117.16900000000001
  Fragment main chain atoms: [5, 4, 9, 2]
  Fragment all atoms: [5, 28, 29, 14, 4, 26, 27, 9, 2, 20, 21, 22]
  

• C₃H₇N₁O₁
  Fragment probability: 0.50
  Fragment mass: 117.16900000000001
  Fragment main chain atoms: [5, 4, 9, 3]
  Fragment all atoms: [5, 28, 29, 14, 4, 26, 27, 9, 3, 23, 24, 25]
  

• C₃H₇O₃
  Fragment probability: 0.98
  Fragment mass: 91.0856
  Fragment main chain atoms: [6, 8, 7]
  Fragment all atoms: [6, 30, 31, 10, 35, 8, 34, 11, 36, 7, 32, 33, 15]
  

• C₆H₁₄N₁O₄
  Fragment probability: 0.69
  Fragment mass: 272.23510000000005
  Fragment main chain atoms: [6, 8, 7, 15, 16, 14, 5, 4, 9, 1]
  Fragment all atoms: [6, 30, 31, 10, 35, 8, 34, 11, 36, 7, 32, 33, 15, 16, 14, 5, 28, 29, 4, 26, 27, 9, 1, 17, 18, 19]
  

• C₆H₁₄N₁O₄
  Fragment probability: 0.69
  Fragment mass: 272.23510000000005
  Fragment main chain atoms: [6, 8, 7, 15, 16, 14, 5, 4, 9, 2]
  Fragment all atoms: [6, 30, 31, 10, 35, 8, 34, 11, 36, 7, 32, 33, 15, 16, 14, 5, 28, 29, 4, 26, 27, 9, 2, 20, 21, 22]
  

• C₆H₁₄N₁O₄
  Fragment probability: 0.69
  Fragment mass: 272.23510000000005
  Fragment main chain atoms: [6, 8, 7, 15, 16, 14, 5, 4, 9, 3]
  Fragment all atoms: [6, 30, 31, 10, 35, 8, 34, 11, 36, 7, 32, 33, 15, 16, 14, 5, 28, 29, 4, 26, 27, 9, 3, 23, 24, 25]
  

• C₄H₉N₁O₂
  Fragment probability: 0.61
  Fragment mass: 241.20129999999997
  Fragment main chain atoms: [7, 15, 16, 14, 5, 4, 9, 1]
  Fragment all atoms: [7, 32, 33, 15, 16, 14, 5, 28, 29, 4, 26, 27, 9, 1, 17, 18, 19]
  

• C₄H₉N₁O₂
  Fragment probability: 0.61
  Fragment mass: 241.20129999999997
  Fragment main chain atoms: [7, 15, 16, 14, 5, 4, 9, 2]
  Fragment all atoms: [7, 32, 33, 15, 16, 14, 5, 28, 29, 4, 26, 27, 9, 2, 20, 21, 22]
  

• C₄H₉N₁O₂
  Fragment probability: 0.61
  Fragment mass: 241.20129999999997
  Fragment main chain atoms: [7, 15, 16, 14, 5, 4, 9, 3]
  Fragment all atoms: [7, 32, 33, 15, 16, 14, 5, 28, 29, 4, 26, 27, 9, 3, 23, 24, 25]
  

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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