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

Submission ID: RCJ
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.98
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₉H₁₇N₁O₈
  Fragment probability: 0.87
  Fragment mass: 268.24040000000014
  Fragment main chain atoms: [3, 7, 9, 10, 8, 5, 2, 6, 11]
  Fragment all atoms: [3, 27, 28, 13, 36, 7, 31, 17, 39, 9, 33, 18, 40, 10, 34, 19, 41, 8, 32, 12, 5, 29, 15, 37, 2, 25, 26, 6, 30, 16, 38, 11, 21, 20, 42]
  

• C₉H₁₇N₁O₆
  Fragment probability: 0.76
  Fragment mass: 222.21510000000004
  Fragment main chain atoms: [3, 7, 9, 10, 8, 12, 4, 1]
  Fragment all atoms: [3, 27, 28, 13, 36, 7, 31, 17, 39, 9, 33, 18, 40, 10, 34, 19, 41, 8, 32, 5, 29, 2, 25, 26, 15, 37, 12, 4, 14, 1, 22, 23, 24]
  

• C₃H₇O₃
  Fragment probability: 0.98
  Fragment mass: 104.10420000000002
  Fragment main chain atoms: [3, 7, 9]
  Fragment all atoms: [3, 27, 28, 13, 36, 7, 31, 17, 39, 9, 33, 18, 40]
  

• C₆H₁₁N₁O₄
  Fragment probability: 0.73
  Fragment mass: 132.13740000000004
  Fragment main chain atoms: [3, 7, 9, 10]
  Fragment all atoms: [3, 27, 28, 13, 36, 7, 31, 17, 39, 9, 33, 18, 40, 10, 34, 8, 32, 5, 29, 12, 19, 41]
  

• C₉H₁₄N₁O₆
  Fragment probability: 0.68
  Fragment mass: 220.19930000000002
  Fragment main chain atoms: [11, 6, 2, 5, 8, 12, 4, 1]
  Fragment all atoms: [11, 21, 20, 42, 6, 30, 16, 38, 2, 25, 26, 5, 29, 15, 37, 8, 32, 10, 34, 9, 33, 19, 41, 12, 4, 14, 1, 22, 23, 24]
  

• C₉H₁₆N₁O₇
  Fragment probability: 0.79
  Fragment mass: 220.19930000000008
  Fragment main chain atoms: [11, 6, 2, 5, 8, 10, 9]
  Fragment all atoms: [11, 21, 20, 42, 6, 30, 16, 38, 2, 25, 26, 5, 29, 15, 37, 8, 32, 12, 10, 34, 19, 41, 9, 33, 7, 31, 3, 27, 28, 17, 39, 18, 40]
  

• C₆H₁₀N₁O₅
  Fragment probability: 0.77
  Fragment mass: 190.17340000000004
  Fragment main chain atoms: [11, 6, 2, 5, 8, 10]
  Fragment all atoms: [11, 21, 20, 42, 6, 30, 16, 38, 2, 25, 26, 5, 29, 15, 37, 8, 32, 12, 10, 34, 19, 41]
  

• C₉H₁₆N₁O₅
  Fragment probability: 0.68
  Fragment mass: 174.17400000000006
  Fragment main chain atoms: [1, 4, 12, 8, 10, 9]
  Fragment all atoms: [1, 22, 23, 24, 4, 14, 12, 8, 32, 5, 29, 2, 25, 26, 15, 37, 10, 34, 19, 41, 9, 33, 7, 31, 3, 27, 28, 17, 39, 18, 40]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 144.14810000000003
  Fragment main chain atoms: [1, 4, 12, 8, 10]
  Fragment all atoms: [1, 22, 23, 24, 4, 14, 12, 8, 32, 5, 29, 2, 25, 26, 15, 37, 10, 34, 19, 41]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 84.09630000000001
  Fragment main chain atoms: [9, 10]
  Fragment all atoms: [9, 33, 7, 31, 3, 27, 28, 17, 39, 18, 40, 10, 34, 8, 32, 5, 29, 12, 19, 41]
  

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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