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

Submission ID: GP7
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.98
• Compound probability: 0.61

List of identified carbohydrate fragments:

• C₅H₉N₁O₄
  Fragment probability: 0.77
  Fragment mass: 213.12520000000004
  Fragment main chain atoms: [31, 43, 46, 44, 33, 34, 32]
  Fragment all atoms: [31, 105, 106, 30, 103, 104, 37, 43, 46, 44, 33, 109, 110, 34, 111, 45, 32, 107, 108, 42]
  

• C₃H₆N₁O₂
  Fragment probability: 0.71
  Fragment mass: 183.0993
  Fragment main chain atoms: [31, 43, 46, 44, 33]
  Fragment all atoms: [31, 105, 106, 30, 103, 104, 37, 43, 46, 44, 33, 109, 110]
  

• C₈H₁₃N₁O₅
  Fragment probability: 0.68
  Fragment mass: 239.16240000000005
  Fragment main chain atoms: [31, 43, 46, 44, 33, 34, 32, 42, 35]
  Fragment all atoms: [31, 105, 106, 30, 103, 104, 37, 43, 46, 44, 33, 109, 110, 34, 111, 45, 32, 107, 108, 42, 35, 28, 99, 100, 26, 95, 96, 38]
  

• C₈H₁₃N₁O₅
  Fragment probability: 0.68
  Fragment mass: 239.1624
  Fragment main chain atoms: [31, 43, 46, 44, 33, 34, 45, 36]
  Fragment all atoms: [31, 105, 106, 30, 103, 104, 37, 43, 46, 44, 33, 109, 110, 34, 111, 32, 107, 108, 42, 45, 36, 29, 101, 102, 27, 97, 98, 39]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [32, 34, 33]
  Fragment all atoms: [32, 107, 108, 42, 34, 111, 45, 33, 109, 110, 44]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [32, 42, 35]
  Fragment all atoms: [32, 107, 108, 42, 35, 28, 99, 100, 26, 95, 96, 38]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [32, 34, 45, 36]
  Fragment all atoms: [32, 107, 108, 42, 34, 111, 33, 109, 110, 44, 45, 36, 29, 101, 102, 27, 97, 98, 39]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [33, 34, 32, 42, 35]
  Fragment all atoms: [33, 109, 110, 44, 34, 111, 45, 32, 107, 108, 42, 35, 28, 99, 100, 26, 95, 96, 38]
  

• C₉H₁₃O₅
  Fragment probability: 0.64
  Fragment mass: 141.1442
  Fragment main chain atoms: [35, 42, 32, 34, 45, 36]
  Fragment all atoms: [35, 28, 99, 100, 26, 95, 96, 38, 42, 32, 107, 108, 34, 111, 33, 109, 110, 44, 45, 36, 29, 101, 102, 27, 97, 98, 39]
  

• C₆H₉
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [7, 9]
  Fragment all atoms: [7, 61, 5, 57, 58, 3, 53, 54, 9, 64, 11, 67, 68, 13, 71]
  

• C₆H₉
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [13, 15]
  Fragment all atoms: [13, 71, 11, 67, 68, 9, 64, 15, 74, 17, 77, 78, 19, 81, 82]
  

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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