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

Submission ID: LRY
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.79

List of identified carbohydrate fragments:

• C₆H₁₀N₁O₅
  Fragment probability: 0.77
  Fragment mass: 177.15480000000005
  Fragment main chain atoms: [2, 5, 7, 8, 6, 3]
  Fragment all atoms: [2, 23, 10, 5, 26, 9, 7, 28, 13, 32, 8, 29, 14, 33, 6, 27, 12, 31, 3, 24, 25, 18]
  

• C₆H₈N₁O₃
  Fragment probability: 0.54
  Fragment mass: 130.1216
  Fragment main chain atoms: [2, 5, 9, 4, 1]
  Fragment all atoms: [2, 23, 10, 5, 26, 7, 28, 8, 29, 13, 32, 9, 4, 11, 1, 20, 21, 22]
  

• C₃H₄N₁O₂
  Fragment probability: 0.57
  Fragment mass: 100.09570000000002
  Fragment main chain atoms: [2, 5, 7]
  Fragment all atoms: [2, 23, 10, 5, 26, 9, 7, 28, 13, 32]
  

• C₆H₁₀N₁O₄
  Fragment probability: 0.69
  Fragment mass: 130.12160000000003
  Fragment main chain atoms: [2, 5, 7, 8]
  Fragment all atoms: [2, 23, 10, 5, 26, 9, 7, 28, 13, 32, 8, 29, 6, 27, 3, 24, 25, 12, 31, 14, 33]
  

• C₈H₁₃N₁O₆
  Fragment probability: 0.74
  Fragment mass: 220.19930000000002
  Fragment main chain atoms: [3, 6, 8, 7, 5, 9, 4, 1]
  Fragment all atoms: [3, 24, 25, 18, 6, 27, 12, 31, 8, 29, 14, 33, 7, 28, 13, 32, 5, 26, 2, 23, 10, 9, 4, 11, 1, 20, 21, 22]
  

• C₆H₁₀N₁O₄
  Fragment probability: 0.69
  Fragment mass: 131.12950000000004
  Fragment main chain atoms: [3, 6, 8, 7]
  Fragment all atoms: [3, 24, 25, 18, 6, 27, 12, 31, 8, 29, 14, 33, 7, 28, 5, 26, 2, 23, 9, 13, 32]
  

• C₃H₆O₃
  Fragment probability: 1.00
  Fragment mass: 103.09630000000001
  Fragment main chain atoms: [3, 6, 8]
  Fragment all atoms: [3, 24, 25, 18, 6, 27, 12, 31, 8, 29, 14, 33]
  

• C₅H₇N₁O₃
  Fragment probability: 0.59
  Fragment mass: 143.14020000000002
  Fragment main chain atoms: [1, 4, 9, 5, 7]
  Fragment all atoms: [1, 20, 21, 22, 4, 11, 9, 5, 26, 2, 23, 10, 7, 28, 13, 32]
  

• C₈H₁₃N₁O₅
  Fragment probability: 0.68
  Fragment mass: 173.16610000000006
  Fragment main chain atoms: [1, 4, 9, 5, 7, 8]
  Fragment all atoms: [1, 20, 21, 22, 4, 11, 9, 5, 26, 2, 23, 10, 7, 28, 13, 32, 8, 29, 6, 27, 3, 24, 25, 12, 31, 14, 33]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 84.0963
  Fragment main chain atoms: [7, 8]
  Fragment all atoms: [7, 28, 5, 26, 2, 23, 9, 13, 32, 8, 29, 6, 27, 3, 24, 25, 12, 31, 14, 33]
  

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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