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

Submission ID: 3V3
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: 220.28510000000003
  Fragment main chain atoms: [3, 15, 5, 7, 17, 9, 10, 18, 8, 6, 16, 4]
  Fragment all atoms: [3, 23, 24, 1, 19, 20, 11, 15, 5, 27, 28, 7, 31, 32, 17, 9, 35, 36, 10, 37, 38, 18, 8, 33, 34, 6, 29, 30, 16, 4, 25, 26, 2, 21, 22, 12]
  

• C₅H₈O₂
  Fragment probability: 0.60
  Fragment mass: 88.10479999999998
  Fragment main chain atoms: [3, 15, 5]
  Fragment all atoms: [3, 23, 24, 1, 19, 20, 11, 15, 5, 27, 28, 7, 31, 32, 17]
  

• C₉H₁₆O₄
  Fragment probability: 0.67
  Fragment mass: 176.2096
  Fragment main chain atoms: [3, 15, 5, 7, 17, 9, 10, 18, 8, 6]
  Fragment all atoms: [3, 23, 24, 1, 19, 20, 11, 15, 5, 27, 28, 7, 31, 32, 17, 9, 35, 36, 10, 37, 38, 18, 8, 33, 34, 6, 29, 30, 16]
  

• C₇H₁₂O₃
  Fragment probability: 0.64
  Fragment mass: 132.1572
  Fragment main chain atoms: [3, 15, 5, 7, 17, 9]
  Fragment all atoms: [3, 23, 24, 1, 19, 20, 11, 15, 5, 27, 28, 7, 31, 32, 17, 9, 35, 36, 10, 37, 38, 18]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.0698
  Fragment main chain atoms: [3, 1, 11]
  Fragment all atoms: [3, 23, 24, 15, 1, 19, 20, 11, 13, 14, 41]
  

• C₈H₁₆N₁O₄
  Fragment probability: 0.71
  Fragment mass: 192.23210000000003
  Fragment main chain atoms: [4, 16, 6, 8, 18, 10, 9, 17, 7, 5]
  Fragment all atoms: [4, 25, 26, 2, 21, 22, 12, 16, 6, 29, 30, 8, 33, 34, 18, 10, 37, 38, 9, 35, 36, 17, 7, 31, 32, 5, 27, 28, 15]
  

• C₄H₈N₁O₂
  Fragment probability: 0.67
  Fragment mass: 104.12729999999999
  Fragment main chain atoms: [4, 16, 6]
  Fragment all atoms: [4, 25, 26, 2, 21, 22, 12, 16, 6, 29, 30, 8, 33, 34, 18]
  

• C₆H₁₂N₁O₃
  Fragment probability: 0.69
  Fragment mass: 148.1797
  Fragment main chain atoms: [4, 16, 6, 8, 18, 10, 9]
  Fragment all atoms: [4, 25, 26, 2, 21, 22, 12, 16, 6, 29, 30, 8, 33, 34, 18, 10, 37, 38, 9, 35, 36, 17]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 148.1566
  Fragment main chain atoms: [5, 7, 17, 9, 10, 18, 8, 6]
  Fragment all atoms: [5, 27, 28, 15, 7, 31, 32, 17, 9, 35, 36, 10, 37, 38, 18, 8, 33, 34, 6, 29, 30, 16]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [5, 7, 17, 9]
  Fragment all atoms: [5, 27, 28, 15, 7, 31, 32, 17, 9, 35, 36, 10, 37, 38, 18]
  

• C₅H₉O₄
  Fragment probability: 0.85
  Fragment mass: 133.1222
  Fragment main chain atoms: [5, 15, 3, 1, 11]
  Fragment all atoms: [5, 27, 28, 7, 31, 32, 17, 15, 3, 23, 24, 1, 19, 20, 11, 13, 14, 41]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [6, 8, 18, 10, 9]
  Fragment all atoms: [6, 29, 30, 16, 8, 33, 34, 18, 10, 37, 38, 9, 35, 36, 17]
  

• C₉H₁₇O₆
  Fragment probability: 0.81
  Fragment mass: 221.22700000000003
  Fragment main chain atoms: [6, 8, 18, 10, 9, 17, 7, 5, 15, 3, 1, 11]
  Fragment all atoms: [6, 29, 30, 16, 8, 33, 34, 18, 10, 37, 38, 9, 35, 36, 17, 7, 31, 32, 5, 27, 28, 15, 3, 23, 24, 1, 19, 20, 11, 13, 14, 41]
  

• C₇H₁₃O₅
  Fragment probability: 0.82
  Fragment mass: 177.1746
  Fragment main chain atoms: [9, 17, 7, 5, 15, 3, 1, 11]
  Fragment all atoms: [9, 35, 36, 10, 37, 38, 18, 17, 7, 31, 32, 5, 27, 28, 15, 3, 23, 24, 1, 19, 20, 11, 13, 14, 41]
  

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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