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

Submission ID: 1PE
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.88
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₁₀H₂₂O₆
  Fragment probability: 0.75
  Fragment mass: 238.27720000000008
  Fragment main chain atoms: [1, 3, 13, 5, 7, 15, 9, 10, 16, 8, 6, 14, 4, 2]
  Fragment all atoms: [1, 17, 18, 11, 37, 3, 21, 22, 13, 5, 25, 26, 7, 29, 30, 15, 9, 33, 34, 10, 35, 36, 16, 8, 31, 32, 6, 27, 28, 14, 4, 23, 24, 2, 19, 20, 12, 38]
  

• C₄H₉O₃
  Fragment probability: 0.81
  Fragment mass: 105.1121
  Fragment main chain atoms: [1, 3, 13, 5]
  Fragment all atoms: [1, 17, 18, 11, 37, 3, 21, 22, 13, 5, 25, 26, 7, 29, 30, 15]
  

• C₈H₁₇O₅
  Fragment probability: 0.78
  Fragment mass: 193.21690000000004
  Fragment main chain atoms: [1, 3, 13, 5, 7, 15, 9, 10, 16, 8, 6]
  Fragment all atoms: [1, 17, 18, 11, 37, 3, 21, 22, 13, 5, 25, 26, 7, 29, 30, 15, 9, 33, 34, 10, 35, 36, 16, 8, 31, 32, 6, 27, 28, 14]
  

• C₆H₁₃O₄
  Fragment probability: 0.79
  Fragment mass: 149.1645
  Fragment main chain atoms: [1, 3, 13, 5, 7, 15, 9]
  Fragment all atoms: [1, 17, 18, 11, 37, 3, 21, 22, 13, 5, 25, 26, 7, 29, 30, 15, 9, 33, 34, 10, 35, 36, 16]
  

• C₈H₁₇O₅
  Fragment probability: 0.78
  Fragment mass: 193.21690000000004
  Fragment main chain atoms: [2, 4, 14, 6, 8, 16, 10, 9, 15, 7, 5]
  Fragment all atoms: [2, 19, 20, 12, 38, 4, 23, 24, 14, 6, 27, 28, 8, 31, 32, 16, 10, 35, 36, 9, 33, 34, 15, 7, 29, 30, 5, 25, 26, 13]
  

• C₄H₉O₃
  Fragment probability: 0.81
  Fragment mass: 105.1121
  Fragment main chain atoms: [2, 4, 14, 6]
  Fragment all atoms: [2, 19, 20, 12, 38, 4, 23, 24, 14, 6, 27, 28, 8, 31, 32, 16]
  

• C₆H₁₃O₄
  Fragment probability: 0.79
  Fragment mass: 149.1645
  Fragment main chain atoms: [2, 4, 14, 6, 8, 16, 10, 9]
  Fragment all atoms: [2, 19, 20, 12, 38, 4, 23, 24, 14, 6, 27, 28, 8, 31, 32, 16, 10, 35, 36, 9, 33, 34, 15]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 148.1566
  Fragment main chain atoms: [5, 7, 15, 9, 10, 16, 8, 6]
  Fragment all atoms: [5, 25, 26, 13, 7, 29, 30, 15, 9, 33, 34, 10, 35, 36, 16, 8, 31, 32, 6, 27, 28, 14]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [5, 7, 15, 9]
  Fragment all atoms: [5, 25, 26, 13, 7, 29, 30, 15, 9, 33, 34, 10, 35, 36, 16]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [6, 8, 16, 10, 9]
  Fragment all atoms: [6, 27, 28, 14, 8, 31, 32, 16, 10, 35, 36, 9, 33, 34, 15]
  

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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