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

Submission ID: 9UB
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.84

List of identified carbohydrate fragments:

• C₉H₁₆N₁O₅
  Fragment probability: 1.00
  Fragment mass: 218.22640000000004
  Fragment main chain atoms: [27, 29, 28, 25, 40, 26, 24, 89, 6, 30, 32, 88, 34, 92, 33, 87, 91]
  Fragment all atoms: [27, 86, 29, 28, 25, 84, 18, 80, 81, 31, 90, 40, 26, 85, 19, 82, 83, 24, 89, 6, 59, 60, 61, 30, 32, 88, 34, 92, 33, 87, 91]
  

• C₂H₃O₁
  Fragment probability: 0.62
  Fragment mass: 55.0552
  Fragment main chain atoms: [17, 16]
  Fragment all atoms: [17, 78, 79, 39, 16, 77]
  

• C₃H₃O₁
  Fragment probability: 0.42
  Fragment mass: 84.1161
  Fragment main chain atoms: [17, 16, 23]
  Fragment all atoms: [17, 78, 79, 39, 16, 77, 23]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 55.098099999999995
  Fragment main chain atoms: [1, 20]
  Fragment all atoms: [1, 44, 45, 46, 20]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 55.098099999999995
  Fragment main chain atoms: [2, 20]
  Fragment all atoms: [2, 47, 48, 49, 20]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [3, 21]
  Fragment all atoms: [3, 50, 51, 52, 21]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [4, 22]
  Fragment all atoms: [4, 53, 54, 55, 22]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [5, 23]
  Fragment all atoms: [5, 56, 57, 58, 23]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 69.1246
  Fragment main chain atoms: [10, 20]
  Fragment all atoms: [10, 68, 7, 62, 63, 11, 69, 70, 20]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [12, 21]
  Fragment all atoms: [12, 71, 8, 64, 65, 13, 72, 73, 21]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [14, 22]
  Fragment all atoms: [14, 74, 9, 66, 67, 15, 75, 76, 22]
  

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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