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

Submission ID: 2DP
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.37

List of identified carbohydrate fragments:

• C₉H₁₅O₃
  Fragment probability: 0.58
  Fragment mass: 145.17579999999998
  Fragment main chain atoms: [32, 54, 36, 47, 55, 33]
  Fragment all atoms: [32, 134, 135, 30, 130, 131, 44, 152, 54, 36, 142, 143, 47, 155, 37, 144, 145, 58, 55, 33, 136, 137, 31, 132, 133, 45, 153]
  

• C₉H₁₆O₆
  Fragment probability: 0.78
  Fragment mass: 271.18100000000004
  Fragment main chain atoms: [32, 54, 36, 47, 37, 58, 60, 57, 35, 46, 34]
  Fragment all atoms: [32, 134, 135, 30, 130, 131, 44, 152, 54, 36, 142, 143, 47, 155, 55, 37, 144, 145, 58, 60, 57, 35, 140, 141, 46, 154, 48, 156, 34, 138, 139, 56]
  

• C₇H₁₂O₄
  Fragment probability: 0.71
  Fragment mass: 241.15510000000003
  Fragment main chain atoms: [32, 54, 36, 47, 37, 58, 60, 57, 35]
  Fragment all atoms: [32, 134, 135, 30, 130, 131, 44, 152, 54, 36, 142, 143, 47, 155, 55, 37, 144, 145, 58, 60, 57, 35, 140, 141]
  

• C₄H₇O₁
  Fragment probability: 0.56
  Fragment mass: 87.09689999999999
  Fragment main chain atoms: [32, 54, 36]
  Fragment all atoms: [32, 134, 135, 30, 130, 131, 44, 152, 54, 36, 142, 143]
  

• C₆H₁₀O₃
  Fragment probability: 0.67
  Fragment mass: 117.12279999999998
  Fragment main chain atoms: [32, 54, 36, 47, 37]
  Fragment all atoms: [32, 134, 135, 30, 130, 131, 44, 152, 54, 36, 142, 143, 47, 155, 55, 37, 144, 145, 58]
  

• C₉H₁₆O₆
  Fragment probability: 0.78
  Fragment mass: 271.18100000000004
  Fragment main chain atoms: [33, 55, 47, 37, 58, 60, 57, 35, 46, 34]
  Fragment all atoms: [33, 136, 137, 31, 132, 133, 45, 153, 55, 47, 155, 36, 142, 143, 54, 37, 144, 145, 58, 60, 57, 35, 140, 141, 46, 154, 48, 156, 34, 138, 139, 56]
  

• C₇H₁₂O₄
  Fragment probability: 0.71
  Fragment mass: 241.15510000000003
  Fragment main chain atoms: [33, 55, 47, 37, 58, 60, 57, 35]
  Fragment all atoms: [33, 136, 137, 31, 132, 133, 45, 153, 55, 47, 155, 36, 142, 143, 54, 37, 144, 145, 58, 60, 57, 35, 140, 141]
  

• C₆H₁₀O₃
  Fragment probability: 0.67
  Fragment mass: 117.12279999999998
  Fragment main chain atoms: [33, 55, 47, 36]
  Fragment all atoms: [33, 136, 137, 31, 132, 133, 45, 153, 55, 47, 155, 37, 144, 145, 58, 36, 142, 143, 54]
  

• C₇H₁₄O₇
  Fragment probability: 1.00
  Fragment mass: 338.14230000000003
  Fragment main chain atoms: [36, 47, 37, 58, 60, 57, 35, 46, 34, 56, 59, 53, 11]
  Fragment all atoms: [36, 142, 143, 54, 47, 155, 55, 37, 144, 145, 58, 60, 57, 35, 140, 141, 46, 154, 48, 156, 34, 138, 139, 56, 59, 53, 11, 91, 92, 93]
  

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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