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

Submission ID: 0K3
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.62
• Compound probability: 0.91

List of identified carbohydrate fragments:

• C₂H₃O₁
  Fragment probability: 0.62
  Fragment mass: 55.0552
  Fragment main chain atoms: [32, 31]
  Fragment all atoms: [32, 109, 110, 44, 31, 108]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 55.098099999999995
  Fragment main chain atoms: [1, 33]
  Fragment all atoms: [1, 46, 47, 48, 33]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 55.098099999999995
  Fragment main chain atoms: [2, 33]
  Fragment all atoms: [2, 49, 50, 51, 33]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [3, 34]
  Fragment all atoms: [3, 52, 53, 54, 34]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [4, 35]
  Fragment all atoms: [4, 55, 56, 57, 35]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [5, 36]
  Fragment all atoms: [5, 58, 59, 60, 36]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [6, 37]
  Fragment all atoms: [6, 61, 62, 63, 37]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [7, 38]
  Fragment all atoms: [7, 64, 65, 66, 38]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [8, 39]
  Fragment all atoms: [8, 67, 68, 69, 39]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [9, 40]
  Fragment all atoms: [9, 70, 71, 72, 40]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 69.1246
  Fragment main chain atoms: [17, 33]
  Fragment all atoms: [17, 87, 10, 73, 74, 18, 88, 89, 33]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [19, 34]
  Fragment all atoms: [19, 90, 11, 75, 76, 20, 91, 92, 34]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [21, 35]
  Fragment all atoms: [21, 93, 12, 77, 78, 22, 94, 95, 35]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [23, 36]
  Fragment all atoms: [23, 96, 13, 79, 80, 24, 97, 98, 36]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [25, 37]
  Fragment all atoms: [25, 99, 14, 81, 82, 26, 100, 101, 37]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [27, 38]
  Fragment all atoms: [27, 102, 15, 83, 84, 28, 103, 104, 38]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [29, 39]
  Fragment all atoms: [29, 105, 16, 85, 86, 30, 106, 107, 39]
  

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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