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

Submission ID: JXD
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.90

List of identified carbohydrate fragments:

• C₈H₁₄N₁O₆
  Fragment probability: 1.00
  Fragment mass: 220.19930000000002
  Fragment main chain atoms: [39, 42, 41, 37, 61, 45, 35, 137, 8, 47, 51, 54, 132, 142, 53, 131, 141]
  Fragment all atoms: [39, 129, 42, 41, 37, 127, 27, 123, 124, 49, 139, 61, 45, 135, 63, 35, 137, 8, 89, 90, 91, 47, 51, 54, 132, 142, 53, 131, 141]
  

• C₈H₁₃N₁O₆
  Fragment probability: 1.00
  Fragment mass: 219.1914
  Fragment main chain atoms: [40, 43, 44, 38, 62, 46, 36, 138, 9, 48, 52, 55, 133, 143]
  Fragment all atoms: [40, 130, 43, 44, 134, 63, 38, 128, 28, 125, 126, 50, 140, 62, 46, 136, 64, 36, 138, 9, 92, 93, 94, 48, 52, 55, 133, 143]
  

• C₂H₃O₁
  Fragment probability: 0.62
  Fragment mass: 55.0552
  Fragment main chain atoms: [26, 25]
  Fragment all atoms: [26, 121, 122, 60, 25, 120]
  

• C₃H₃O₁
  Fragment probability: 0.42
  Fragment mass: 84.1161
  Fragment main chain atoms: [26, 25, 34]
  Fragment all atoms: [26, 121, 122, 60, 25, 120, 34]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 55.098099999999995
  Fragment main chain atoms: [1, 29]
  Fragment all atoms: [1, 68, 69, 70, 29]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 55.098099999999995
  Fragment main chain atoms: [2, 29]
  Fragment all atoms: [2, 71, 72, 73, 29]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [3, 30]
  Fragment all atoms: [3, 74, 75, 76, 30]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [4, 31]
  Fragment all atoms: [4, 77, 78, 79, 31]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [5, 32]
  Fragment all atoms: [5, 80, 81, 82, 32]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [6, 33]
  Fragment all atoms: [6, 83, 84, 85, 33]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [7, 34]
  Fragment all atoms: [7, 86, 87, 88, 34]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 69.1246
  Fragment main chain atoms: [15, 29]
  Fragment all atoms: [15, 105, 10, 95, 96, 16, 106, 107, 29]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [17, 30]
  Fragment all atoms: [17, 108, 11, 97, 98, 18, 109, 110, 30]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [19, 31]
  Fragment all atoms: [19, 111, 12, 99, 100, 20, 112, 113, 31]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [21, 32]
  Fragment all atoms: [21, 114, 13, 101, 102, 22, 115, 116, 32]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [23, 33]
  Fragment all atoms: [23, 117, 14, 103, 104, 24, 118, 119, 33]
  

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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