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

Submission ID: IGC
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.68

List of identified carbohydrate fragments:

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [39, 41, 34, 30, 60, 44, 57, 127, 144, 52, 122, 139]
  Fragment all atoms: [39, 41, 129, 63, 34, 30, 119, 24, 110, 111, 47, 135, 60, 44, 132, 62, 57, 127, 144, 52, 122, 139]
  

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [37, 35, 33, 29, 59, 43, 55, 125, 142, 53, 123, 140, 51, 121, 138]
  Fragment all atoms: [37, 35, 33, 29, 118, 23, 108, 109, 46, 134, 59, 43, 131, 63, 55, 125, 142, 53, 123, 140, 51, 121, 138]
  

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [38, 36, 40, 31, 61, 42, 56, 126, 143, 54, 124, 141]
  Fragment all atoms: [38, 36, 40, 128, 62, 31, 120, 25, 112, 113, 48, 136, 61, 42, 130, 58, 56, 126, 143, 54, 124, 141]
  

• C₆H₉N₁O₁
  Fragment probability: 0.42
  Fragment mass: 84.0963
  Fragment main chain atoms: [21, 28, 49]
  Fragment all atoms: [21, 105, 19, 102, 18, 100, 101, 28, 117, 27, 116, 26, 114, 115, 45, 49, 137]
  

• C₇H₁₁N₁O₂
  Fragment probability: 0.50
  Fragment mass: 128.14870000000002
  Fragment main chain atoms: [26, 27, 28, 21, 19]
  Fragment all atoms: [26, 114, 115, 58, 27, 116, 45, 28, 117, 49, 137, 21, 105, 19, 102, 18, 100, 101, 16, 96, 97]
  

• C₄H₆N₁O₂
  Fragment probability: 0.56
  Fragment mass: 114.12220000000002
  Fragment main chain atoms: [26, 27, 28, 21]
  Fragment all atoms: [26, 114, 115, 58, 27, 116, 45, 28, 117, 49, 137, 21, 105]
  

• C₆H₉O₁
  Fragment probability: 0.46
  Fragment mass: 70.0896
  Fragment main chain atoms: [19, 21]
  Fragment all atoms: [19, 102, 18, 100, 101, 16, 96, 97, 21, 105, 28, 117, 27, 116, 49, 137]
  

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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