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

Submission ID: WQP
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.98
• Compound probability: 0.84

List of identified carbohydrate fragments:

• C₉H₁₆N₁O₈
  Fragment probability: 0.84
  Fragment mass: 267.23250000000013
  Fragment main chain atoms: [3, 6, 9, 10, 8, 5, 2, 7, 11]
  Fragment all atoms: [3, 31, 32, 13, 40, 6, 34, 16, 42, 9, 37, 17, 43, 10, 38, 18, 44, 8, 36, 12, 5, 33, 15, 41, 2, 29, 30, 7, 35, 24, 11, 19, 20, 45]
  

• C₉H₁₇N₁O₆
  Fragment probability: 0.76
  Fragment mass: 222.21510000000004
  Fragment main chain atoms: [3, 6, 9, 10, 8, 12, 4, 1]
  Fragment all atoms: [3, 31, 32, 13, 40, 6, 34, 16, 42, 9, 37, 17, 43, 10, 38, 18, 44, 8, 36, 5, 33, 2, 29, 30, 15, 41, 12, 4, 14, 1, 26, 27, 28]
  

• C₃H₇O₃
  Fragment probability: 0.98
  Fragment mass: 104.10420000000002
  Fragment main chain atoms: [3, 6, 9]
  Fragment all atoms: [3, 31, 32, 13, 40, 6, 34, 16, 42, 9, 37, 17, 43]
  

• C₆H₁₁N₁O₄
  Fragment probability: 0.73
  Fragment mass: 132.13740000000004
  Fragment main chain atoms: [3, 6, 9, 10]
  Fragment all atoms: [3, 31, 32, 13, 40, 6, 34, 16, 42, 9, 37, 17, 43, 10, 38, 8, 36, 5, 33, 12, 18, 44]
  

• C₉H₁₃N₁O₆
  Fragment probability: 0.66
  Fragment mass: 219.19140000000002
  Fragment main chain atoms: [11, 7, 2, 5, 8, 12, 4, 1]
  Fragment all atoms: [11, 19, 20, 45, 7, 35, 24, 2, 29, 30, 5, 33, 15, 41, 8, 36, 10, 38, 9, 37, 18, 44, 12, 4, 14, 1, 26, 27, 28]
  

• C₉H₁₅N₁O₇
  Fragment probability: 0.76
  Fragment mass: 219.19140000000007
  Fragment main chain atoms: [11, 7, 2, 5, 8, 10, 9]
  Fragment all atoms: [11, 19, 20, 45, 7, 35, 24, 2, 29, 30, 5, 33, 15, 41, 8, 36, 12, 10, 38, 18, 44, 9, 37, 6, 34, 3, 31, 32, 16, 42, 17, 43]
  

• C₆H₉N₁O₅
  Fragment probability: 0.73
  Fragment mass: 189.16550000000004
  Fragment main chain atoms: [11, 7, 2, 5, 8, 10]
  Fragment all atoms: [11, 19, 20, 45, 7, 35, 24, 2, 29, 30, 5, 33, 15, 41, 8, 36, 12, 10, 38, 18, 44]
  

• C₉H₁₆N₁O₅
  Fragment probability: 0.68
  Fragment mass: 174.17400000000006
  Fragment main chain atoms: [1, 4, 12, 8, 10, 9]
  Fragment all atoms: [1, 26, 27, 28, 4, 14, 12, 8, 36, 5, 33, 2, 29, 30, 15, 41, 10, 38, 18, 44, 9, 37, 6, 34, 3, 31, 32, 16, 42, 17, 43]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 144.14810000000003
  Fragment main chain atoms: [1, 4, 12, 8, 10]
  Fragment all atoms: [1, 26, 27, 28, 4, 14, 12, 8, 36, 5, 33, 2, 29, 30, 15, 41, 10, 38, 18, 44]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 84.09630000000001
  Fragment main chain atoms: [9, 10]
  Fragment all atoms: [9, 37, 6, 34, 3, 31, 32, 16, 42, 17, 43, 10, 38, 8, 36, 5, 33, 12, 18, 44]
  

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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