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

Submission ID: MMN
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.97
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₆H₁₃N₁O₅
  Fragment probability: 0.81
  Fragment mass: 180.17850000000007
  Fragment main chain atoms: [2, 5, 7, 8, 6, 3]
  Fragment all atoms: [2, 19, 20, 10, 29, 5, 24, 9, 7, 26, 14, 33, 8, 27, 15, 34, 6, 25, 13, 32, 3, 21, 22, 11, 30]
  

• C₆H₁₂N₁O₃
  Fragment probability: 0.69
  Fragment mass: 117.14590000000001
  Fragment main chain atoms: [2, 5, 9, 4]
  Fragment all atoms: [2, 19, 20, 10, 29, 5, 24, 7, 26, 8, 27, 14, 33, 9, 4, 23, 1, 16, 17, 18, 12, 31]
  

• C₃H₆N₁O₂
  Fragment probability: 0.71
  Fragment mass: 102.1115
  Fragment main chain atoms: [2, 5, 7]
  Fragment all atoms: [2, 19, 20, 10, 29, 5, 24, 9, 7, 26, 14, 33]
  

• C₄H₈N₁O₃
  Fragment probability: 0.78
  Fragment mass: 132.1374
  Fragment main chain atoms: [2, 5, 7, 8]
  Fragment all atoms: [2, 19, 20, 10, 29, 5, 24, 9, 7, 26, 14, 33, 8, 27, 15, 34]
  

• C₈H₁₈N₁O₆
  Fragment probability: 0.76
  Fragment mass: 208.2315
  Fragment main chain atoms: [3, 6, 8, 7, 5, 9, 4]
  Fragment all atoms: [3, 21, 22, 11, 30, 6, 25, 13, 32, 8, 27, 15, 34, 7, 26, 14, 33, 5, 24, 2, 19, 20, 10, 29, 9, 4, 23, 1, 16, 17, 18, 12, 31]
  

• C₂H₅O₂
  Fragment probability: 0.97
  Fragment mass: 74.0783
  Fragment main chain atoms: [3, 6]
  Fragment all atoms: [3, 21, 22, 11, 30, 6, 25, 13, 32]
  

• C₆H₁₂N₁O₄
  Fragment probability: 0.77
  Fragment mass: 132.13740000000004
  Fragment main chain atoms: [3, 6, 8, 7]
  Fragment all atoms: [3, 21, 22, 11, 30, 6, 25, 13, 32, 8, 27, 15, 34, 7, 26, 5, 24, 2, 19, 20, 9, 14, 33]
  

• C₅H₁₀O₄
  Fragment probability: 0.90
  Fragment mass: 104.10420000000002
  Fragment main chain atoms: [3, 6, 8]
  Fragment all atoms: [3, 21, 22, 11, 30, 6, 25, 13, 32, 8, 27, 7, 26, 5, 24, 14, 33, 15, 34]
  

• C₅H₁₁N₁O₃
  Fragment probability: 0.68
  Fragment mass: 130.16450000000003
  Fragment main chain atoms: [4, 9, 5, 7]
  Fragment all atoms: [4, 23, 1, 16, 17, 18, 12, 31, 9, 5, 24, 2, 19, 20, 10, 29, 7, 26, 14, 33]
  

• C₆H₁₃N₁O₄
  Fragment probability: 0.73
  Fragment mass: 160.19040000000004
  Fragment main chain atoms: [4, 9, 5, 7, 8]
  Fragment all atoms: [4, 23, 1, 16, 17, 18, 12, 31, 9, 5, 24, 2, 19, 20, 10, 29, 7, 26, 14, 33, 8, 27, 15, 34]
  

• C₄H₇N₁O₂
  Fragment probability: 0.61
  Fragment mass: 84.0963
  Fragment main chain atoms: [7, 8]
  Fragment all atoms: [7, 26, 5, 24, 2, 19, 20, 9, 14, 33, 8, 27, 15, 34]
  

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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