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

Submission ID: 8SP
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.98
• Compound probability: 0.65

List of identified carbohydrate fragments:

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [15, 18, 16]
  Fragment all atoms: [15, 65, 66, 30, 18, 71, 33, 16, 67, 68, 31]
  

• C₆H₈N₁O₄
  Fragment probability: 0.62
  Fragment mass: 212.11730000000003
  Fragment main chain atoms: [15, 18, 16, 31, 34, 32, 17]
  Fragment all atoms: [15, 65, 66, 30, 18, 71, 33, 16, 67, 68, 31, 34, 32, 17, 69, 70, 19, 72, 22, 23]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [15, 30, 20]
  Fragment all atoms: [15, 65, 66, 30, 20, 13, 61, 62, 11, 57, 58, 24]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [15, 18, 33, 21]
  Fragment all atoms: [15, 65, 66, 30, 18, 71, 16, 67, 68, 31, 33, 21, 14, 63, 64, 12, 59, 60, 25]
  

• C₆H₉N₁O₆
  Fragment probability: 0.90
  Fragment mass: 257.13470000000007
  Fragment main chain atoms: [15, 18, 16, 31, 34, 32, 17, 19, 22]
  Fragment all atoms: [15, 65, 66, 30, 18, 71, 33, 16, 67, 68, 31, 34, 32, 17, 69, 70, 19, 72, 23, 22, 26, 27, 75]
  

• C₄H₅N₁O₂
  Fragment probability: 0.50
  Fragment mass: 182.0914
  Fragment main chain atoms: [16, 31, 34, 32, 17]
  Fragment all atoms: [16, 67, 68, 31, 34, 32, 17, 69, 70, 19, 72, 22, 23]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [16, 18, 15, 30, 20]
  Fragment all atoms: [16, 67, 68, 31, 18, 71, 33, 15, 65, 66, 30, 20, 13, 61, 62, 11, 57, 58, 24]
  

• C₄H₆N₁O₄
  Fragment probability: 0.87
  Fragment mass: 227.10880000000003
  Fragment main chain atoms: [16, 31, 34, 32, 17, 19, 22]
  Fragment all atoms: [16, 67, 68, 31, 34, 32, 17, 69, 70, 19, 72, 23, 22, 26, 27, 75]
  

• C₉H₁₂N₁O₅
  Fragment probability: 0.58
  Fragment mass: 238.15450000000004
  Fragment main chain atoms: [17, 32, 34, 31, 16, 18, 15, 30, 20]
  Fragment all atoms: [17, 69, 70, 19, 72, 22, 23, 32, 34, 31, 16, 67, 68, 18, 71, 33, 15, 65, 66, 30, 20, 13, 61, 62, 11, 57, 58, 24]
  

• C₉H₁₂N₁O₅
  Fragment probability: 0.58
  Fragment mass: 238.15449999999998
  Fragment main chain atoms: [17, 32, 34, 31, 16, 18, 33, 21]
  Fragment all atoms: [17, 69, 70, 19, 72, 22, 23, 32, 34, 31, 16, 67, 68, 18, 71, 15, 65, 66, 30, 33, 21, 14, 63, 64, 12, 59, 60, 25]
  

• C₃H₄N₁O₃
  Fragment probability: 0.83
  Fragment mass: 104.08439999999999
  Fragment main chain atoms: [17, 19, 22]
  Fragment all atoms: [17, 69, 70, 32, 19, 72, 23, 22, 26, 27, 75]
  

• C₉H₁₃O₅
  Fragment probability: 0.64
  Fragment mass: 141.1442
  Fragment main chain atoms: [20, 30, 15, 18, 33, 21]
  Fragment all atoms: [20, 13, 61, 62, 11, 57, 58, 24, 30, 15, 65, 66, 18, 71, 16, 67, 68, 31, 33, 21, 14, 63, 64, 12, 59, 60, 25]
  

• C₉H₁₃N₁O₇
  Fragment probability: 0.71
  Fragment mass: 283.17190000000005
  Fragment main chain atoms: [20, 30, 15, 18, 16, 31, 34, 32, 17, 19, 22]
  Fragment all atoms: [20, 13, 61, 62, 11, 57, 58, 24, 30, 15, 65, 66, 18, 71, 33, 16, 67, 68, 31, 34, 32, 17, 69, 70, 19, 72, 23, 22, 26, 27, 75]
  

• C₉H₁₃N₁O₇
  Fragment probability: 0.71
  Fragment mass: 283.1719
  Fragment main chain atoms: [21, 33, 18, 16, 31, 34, 32, 17, 19, 22]
  Fragment all atoms: [21, 14, 63, 64, 12, 59, 60, 25, 33, 18, 71, 15, 65, 66, 30, 16, 67, 68, 31, 34, 32, 17, 69, 70, 19, 72, 23, 22, 26, 27, 75]
  

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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