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

Submission ID: PS2
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.98
• Compound probability: 0.41

List of identified carbohydrate fragments:

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [31, 34, 32]
  Fragment all atoms: [31, 117, 118, 50, 34, 123, 53, 32, 119, 120, 51]
  

• C₆H₈N₁O₄
  Fragment probability: 0.62
  Fragment mass: 212.11730000000003
  Fragment main chain atoms: [31, 34, 32, 51, 54, 52, 33]
  Fragment all atoms: [31, 117, 118, 50, 34, 123, 53, 32, 119, 120, 51, 54, 52, 33, 121, 122, 37, 126, 40, 43]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [31, 50, 38]
  Fragment all atoms: [31, 117, 118, 50, 38, 29, 113, 114, 25, 105, 106, 44]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [31, 34, 53, 39]
  Fragment all atoms: [31, 117, 118, 50, 34, 123, 32, 119, 120, 51, 53, 39, 30, 115, 116, 26, 107, 108, 45]
  

• C₆H₉N₁O₆
  Fragment probability: 0.90
  Fragment mass: 257.13470000000007
  Fragment main chain atoms: [31, 34, 32, 51, 54, 52, 33, 37, 40]
  Fragment all atoms: [31, 117, 118, 50, 34, 123, 53, 32, 119, 120, 51, 54, 52, 33, 121, 122, 37, 126, 43, 40, 46, 47, 129]
  

• C₄H₅N₁O₂
  Fragment probability: 0.50
  Fragment mass: 182.0914
  Fragment main chain atoms: [32, 51, 54, 52, 33]
  Fragment all atoms: [32, 119, 120, 51, 54, 52, 33, 121, 122, 37, 126, 40, 43]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [32, 34, 31, 50, 38]
  Fragment all atoms: [32, 119, 120, 51, 34, 123, 53, 31, 117, 118, 50, 38, 29, 113, 114, 25, 105, 106, 44]
  

• C₄H₆N₁O₄
  Fragment probability: 0.87
  Fragment mass: 227.10880000000003
  Fragment main chain atoms: [32, 51, 54, 52, 33, 37, 40]
  Fragment all atoms: [32, 119, 120, 51, 54, 52, 33, 121, 122, 37, 126, 43, 40, 46, 47, 129]
  

• C₉H₁₂N₁O₅
  Fragment probability: 0.58
  Fragment mass: 238.15450000000004
  Fragment main chain atoms: [33, 52, 54, 51, 32, 34, 31, 50, 38]
  Fragment all atoms: [33, 121, 122, 37, 126, 40, 43, 52, 54, 51, 32, 119, 120, 34, 123, 53, 31, 117, 118, 50, 38, 29, 113, 114, 25, 105, 106, 44]
  

• C₉H₁₂N₁O₅
  Fragment probability: 0.58
  Fragment mass: 238.15449999999998
  Fragment main chain atoms: [33, 52, 54, 51, 32, 34, 53, 39]
  Fragment all atoms: [33, 121, 122, 37, 126, 40, 43, 52, 54, 51, 32, 119, 120, 34, 123, 31, 117, 118, 50, 53, 39, 30, 115, 116, 26, 107, 108, 45]
  

• C₃H₄N₁O₃
  Fragment probability: 0.83
  Fragment mass: 104.08439999999999
  Fragment main chain atoms: [33, 37, 40]
  Fragment all atoms: [33, 121, 122, 52, 37, 126, 43, 40, 46, 47, 129]
  

• C₉H₁₃O₅
  Fragment probability: 0.64
  Fragment mass: 141.1442
  Fragment main chain atoms: [38, 50, 31, 34, 53, 39]
  Fragment all atoms: [38, 29, 113, 114, 25, 105, 106, 44, 50, 31, 117, 118, 34, 123, 32, 119, 120, 51, 53, 39, 30, 115, 116, 26, 107, 108, 45]
  

• C₉H₁₃N₁O₇
  Fragment probability: 0.71
  Fragment mass: 283.17190000000005
  Fragment main chain atoms: [38, 50, 31, 34, 32, 51, 54, 52, 33, 37, 40]
  Fragment all atoms: [38, 29, 113, 114, 25, 105, 106, 44, 50, 31, 117, 118, 34, 123, 53, 32, 119, 120, 51, 54, 52, 33, 121, 122, 37, 126, 43, 40, 46, 47, 129]
  

• C₉H₁₃N₁O₇
  Fragment probability: 0.71
  Fragment mass: 283.1719
  Fragment main chain atoms: [39, 53, 34, 32, 51, 54, 52, 33, 37, 40]
  Fragment all atoms: [39, 30, 115, 116, 26, 107, 108, 45, 53, 34, 123, 31, 117, 118, 50, 32, 119, 120, 51, 54, 52, 33, 121, 122, 37, 126, 43, 40, 46, 47, 129]
  

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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