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

Submission ID: FN8
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.62
• Compound probability: 0.93

List of identified carbohydrate fragments:

• C₆H₉N₁O₂
  Fragment probability: 0.50
  Fragment mass: 85.1042
  Fragment main chain atoms: [10, 27, 17]
  Fragment all atoms: [10, 50, 51, 8, 46, 47, 12, 27, 17, 54, 14, 53, 7, 44, 45, 18, 24, 56]
  

• C₉H₁₄N₁O₃
  Fragment probability: 0.53
  Fragment mass: 159.18250000000003
  Fragment main chain atoms: [10, 27, 17, 14, 18, 13, 3]
  Fragment all atoms: [10, 50, 51, 8, 46, 47, 12, 27, 17, 54, 24, 56, 14, 53, 7, 44, 45, 6, 42, 43, 18, 13, 21, 3, 34, 35, 36]
  

• C₇H₁₁N₁O₂
  Fragment probability: 0.50
  Fragment mass: 172.1813
  Fragment main chain atoms: [10, 8, 12, 11, 16, 19, 4]
  Fragment all atoms: [10, 50, 51, 27, 8, 46, 47, 12, 2, 31, 32, 33, 11, 52, 16, 23, 19, 4, 37, 38, 39]
  

• C₁₁H₁₈N₂O₃
  Fragment probability: 0.50
  Fragment mass: 215.24890000000005
  Fragment main chain atoms: [10, 27, 17, 14, 7, 6, 9, 20, 15]
  Fragment all atoms: [10, 50, 51, 8, 46, 47, 12, 27, 17, 54, 24, 56, 14, 53, 18, 7, 44, 45, 6, 42, 43, 9, 48, 49, 20, 15, 5, 40, 41, 1, 28, 29, 30, 22]
  

• C₃H₄O₁
  Fragment probability: 0.50
  Fragment mass: 84.11610000000002
  Fragment main chain atoms: [10, 8, 12]
  Fragment all atoms: [10, 50, 51, 27, 8, 46, 47, 12]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 131.12949999999998
  Fragment main chain atoms: [17, 14, 18, 13, 3]
  Fragment all atoms: [17, 54, 24, 27, 56, 14, 53, 7, 44, 45, 6, 42, 43, 18, 13, 21, 3, 34, 35, 36]
  

• C₈H₁₄N₂O₃
  Fragment probability: 0.56
  Fragment mass: 187.1959
  Fragment main chain atoms: [17, 14, 7, 6, 9, 20, 15]
  Fragment all atoms: [17, 54, 24, 27, 56, 14, 53, 18, 7, 44, 45, 6, 42, 43, 9, 48, 49, 20, 15, 5, 40, 41, 1, 28, 29, 30, 22]
  

• C₃H₅N₁O₁
  Fragment probability: 0.50
  Fragment mass: 57.071
  Fragment main chain atoms: [1, 5, 15]
  Fragment all atoms: [1, 28, 29, 30, 5, 40, 41, 15, 22, 20]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [2, 12]
  Fragment all atoms: [2, 31, 32, 33, 12]
  

• C₂H₃N₁O₁
  Fragment probability: 0.50
  Fragment mass: 85.0844
  Fragment main chain atoms: [4, 19, 16]
  Fragment all atoms: [4, 37, 38, 39, 19, 16, 23]
  

• C₆H₉N₁O₁
  Fragment probability: 0.42
  Fragment mass: 113.0945
  Fragment main chain atoms: [4, 19, 16, 11]
  Fragment all atoms: [4, 37, 38, 39, 19, 16, 23, 11, 52, 12, 2, 8, 31, 32, 33, 46, 47]
  

• C₄H₄N₁O₁
  Fragment probability: 0.33
  Fragment mass: 142.1554
  Fragment main chain atoms: [4, 19, 16, 11, 12]
  Fragment all atoms: [4, 37, 38, 39, 19, 16, 23, 11, 52, 12]
  

• C₅H₆N₁O₁
  Fragment probability: 0.36
  Fragment mass: 53.0394
  Fragment main chain atoms: [16, 11]
  Fragment all atoms: [16, 23, 19, 11, 52, 12, 2, 8, 31, 32, 33, 46, 47]
  

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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