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

Submission ID: C30
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.87

List of identified carbohydrate fragments:

• C₈H₁₄N₁O₆
  Fragment probability: 1.00
  Fragment mass: 220.19930000000002
  Fragment main chain atoms: [35, 37, 36, 34, 49, 38, 33, 113, 8, 39, 41, 111, 43, 116, 42, 110, 115]
  Fragment all atoms: [35, 109, 37, 36, 34, 108, 26, 106, 107, 40, 114, 49, 38, 112, 50, 33, 113, 8, 75, 76, 77, 39, 41, 111, 43, 116, 42, 110, 115]
  

• C₂H₃O₁
  Fragment probability: 0.62
  Fragment mass: 55.0552
  Fragment main chain atoms: [25, 24]
  Fragment all atoms: [25, 104, 105, 48, 24, 103]
  

• C₃H₃O₁
  Fragment probability: 0.42
  Fragment mass: 84.1161
  Fragment main chain atoms: [25, 24, 32]
  Fragment all atoms: [25, 104, 105, 48, 24, 103, 32]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 55.098099999999995
  Fragment main chain atoms: [1, 27]
  Fragment all atoms: [1, 54, 55, 56, 27]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 55.098099999999995
  Fragment main chain atoms: [2, 27]
  Fragment all atoms: [2, 57, 58, 59, 27]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [3, 28]
  Fragment all atoms: [3, 60, 61, 62, 28]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [4, 29]
  Fragment all atoms: [4, 63, 64, 65, 29]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [5, 30]
  Fragment all atoms: [5, 66, 67, 68, 30]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [6, 31]
  Fragment all atoms: [6, 69, 70, 71, 31]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [7, 32]
  Fragment all atoms: [7, 72, 73, 74, 32]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 69.1246
  Fragment main chain atoms: [14, 27]
  Fragment all atoms: [14, 88, 9, 78, 79, 15, 89, 90, 27]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [16, 28]
  Fragment all atoms: [16, 91, 10, 80, 81, 17, 92, 93, 28]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [18, 29]
  Fragment all atoms: [18, 94, 11, 82, 83, 19, 95, 96, 29]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [20, 30]
  Fragment all atoms: [20, 97, 12, 84, 85, 21, 98, 99, 30]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 68.1167
  Fragment main chain atoms: [22, 31]
  Fragment all atoms: [22, 100, 13, 86, 87, 23, 101, 102, 31]
  

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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