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

Submission ID: 90A
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.98
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₁₁H₂₀N₁O₄
  Fragment probability: 0.61
  Fragment mass: 219.27720000000002
  Fragment main chain atoms: [4, 18, 6, 8, 20, 10, 11, 21, 9, 7, 19, 5]
  Fragment all atoms: [4, 29, 30, 2, 25, 26, 13, 18, 6, 33, 34, 8, 37, 38, 20, 10, 41, 42, 11, 43, 44, 21, 9, 39, 40, 7, 35, 36, 19, 5, 31, 32, 3, 27, 28, 14]
  

• C₅H₈O₂
  Fragment probability: 0.60
  Fragment mass: 88.10479999999998
  Fragment main chain atoms: [4, 18, 6]
  Fragment all atoms: [4, 29, 30, 2, 25, 26, 13, 18, 6, 33, 34, 8, 37, 38, 20]
  

• C₉H₁₆O₄
  Fragment probability: 0.67
  Fragment mass: 176.2096
  Fragment main chain atoms: [4, 18, 6, 8, 20, 10, 11, 21, 9, 7]
  Fragment all atoms: [4, 29, 30, 2, 25, 26, 13, 18, 6, 33, 34, 8, 37, 38, 20, 10, 41, 42, 11, 43, 44, 21, 9, 39, 40, 7, 35, 36, 19]
  

• C₇H₁₂O₃
  Fragment probability: 0.64
  Fragment mass: 132.1572
  Fragment main chain atoms: [4, 18, 6, 8, 20, 10]
  Fragment all atoms: [4, 29, 30, 2, 25, 26, 13, 18, 6, 33, 34, 8, 37, 38, 20, 10, 41, 42, 11, 43, 44, 21]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.0698
  Fragment main chain atoms: [4, 2, 13]
  Fragment all atoms: [4, 29, 30, 18, 2, 25, 26, 13, 17, 16, 46]
  

• C₈H₁₆N₁O₄
  Fragment probability: 0.71
  Fragment mass: 191.22420000000002
  Fragment main chain atoms: [5, 19, 7, 9, 21, 11, 10, 20, 8, 6]
  Fragment all atoms: [5, 31, 32, 3, 27, 28, 14, 19, 7, 35, 36, 9, 39, 40, 21, 11, 43, 44, 10, 41, 42, 20, 8, 37, 38, 6, 33, 34, 18]
  

• C₄H₈N₁O₂
  Fragment probability: 0.67
  Fragment mass: 103.11939999999998
  Fragment main chain atoms: [5, 19, 7]
  Fragment all atoms: [5, 31, 32, 3, 27, 28, 14, 19, 7, 35, 36, 9, 39, 40, 21]
  

• C₆H₁₂N₁O₃
  Fragment probability: 0.69
  Fragment mass: 147.1718
  Fragment main chain atoms: [5, 19, 7, 9, 21, 11, 10]
  Fragment all atoms: [5, 31, 32, 3, 27, 28, 14, 19, 7, 35, 36, 9, 39, 40, 21, 11, 43, 44, 10, 41, 42, 20]
  

• C₄H₇N₁O₂
  Fragment probability: 0.61
  Fragment mass: 102.11149999999999
  Fragment main chain atoms: [5, 3, 14, 12, 1]
  Fragment all atoms: [5, 31, 32, 19, 3, 27, 28, 14, 12, 15, 1, 22, 23, 24]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 148.1566
  Fragment main chain atoms: [6, 8, 20, 10, 11, 21, 9, 7]
  Fragment all atoms: [6, 33, 34, 18, 8, 37, 38, 20, 10, 41, 42, 11, 43, 44, 21, 9, 39, 40, 7, 35, 36, 19]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [6, 8, 20, 10]
  Fragment all atoms: [6, 33, 34, 18, 8, 37, 38, 20, 10, 41, 42, 11, 43, 44, 21]
  

• C₅H₉O₄
  Fragment probability: 0.85
  Fragment mass: 133.1222
  Fragment main chain atoms: [6, 18, 4, 2, 13]
  Fragment all atoms: [6, 33, 34, 8, 37, 38, 20, 18, 4, 29, 30, 2, 25, 26, 13, 17, 16, 46]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [7, 9, 21, 11, 10]
  Fragment all atoms: [7, 35, 36, 19, 9, 39, 40, 21, 11, 43, 44, 10, 41, 42, 20]
  

• C₉H₁₇O₆
  Fragment probability: 0.81
  Fragment mass: 221.22700000000003
  Fragment main chain atoms: [7, 9, 21, 11, 10, 20, 8, 6, 18, 4, 2, 13]
  Fragment all atoms: [7, 35, 36, 19, 9, 39, 40, 21, 11, 43, 44, 10, 41, 42, 20, 8, 37, 38, 6, 33, 34, 18, 4, 29, 30, 2, 25, 26, 13, 17, 16, 46]
  

• C₆H₁₁N₁O₃
  Fragment probability: 0.65
  Fragment mass: 146.16389999999998
  Fragment main chain atoms: [7, 19, 5, 3, 14, 12, 1]
  Fragment all atoms: [7, 35, 36, 9, 39, 40, 21, 19, 5, 31, 32, 3, 27, 28, 14, 12, 15, 1, 22, 23, 24]
  

• C₇H₁₃O₅
  Fragment probability: 0.82
  Fragment mass: 177.1746
  Fragment main chain atoms: [10, 20, 8, 6, 18, 4, 2, 13]
  Fragment all atoms: [10, 41, 42, 11, 43, 44, 21, 20, 8, 37, 38, 6, 33, 34, 18, 4, 29, 30, 2, 25, 26, 13, 17, 16, 46]
  

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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