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

Submission ID: PGM
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.53

List of identified carbohydrate fragments:

• C₆H₁₃O₆
  Fragment probability: 0.99
  Fragment mass: 244.13590000000008
  Fragment main chain atoms: [16, 20, 18, 30, 32, 31, 19, 21, 17]
  Fragment all atoms: [16, 64, 65, 23, 74, 20, 72, 24, 75, 18, 68, 69, 30, 32, 31, 19, 70, 71, 21, 73, 25, 76, 17, 66, 67, 29]
  

• C₃H₇O₃
  Fragment probability: 0.98
  Fragment mass: 91.0856
  Fragment main chain atoms: [16, 20, 18]
  Fragment all atoms: [16, 64, 65, 23, 74, 20, 72, 24, 75, 18, 68, 69, 30]
  

• C₄H₉O₄
  Fragment probability: 0.99
  Fragment mass: 214.11000000000004
  Fragment main chain atoms: [16, 20, 18, 30, 32, 31, 19]
  Fragment all atoms: [16, 64, 65, 23, 74, 20, 72, 24, 75, 18, 68, 69, 30, 32, 31, 19, 70, 71]
  

• C₉H₁₇O₇
  Fragment probability: 0.86
  Fragment mass: 270.1731000000001
  Fragment main chain atoms: [16, 20, 18, 30, 32, 31, 19, 21, 17, 29, 22]
  Fragment all atoms: [16, 64, 65, 23, 74, 20, 72, 24, 75, 18, 68, 69, 30, 32, 31, 19, 70, 71, 21, 73, 25, 76, 17, 66, 67, 29, 22, 15, 62, 63, 14, 60, 61, 26]
  

• C₄H₈O₄
  Fragment probability: 1.00
  Fragment mass: 213.10210000000004
  Fragment main chain atoms: [17, 21, 19, 31, 32, 30, 18]
  Fragment all atoms: [17, 66, 67, 29, 21, 73, 25, 76, 19, 70, 71, 31, 32, 30, 18, 68, 69]
  

• C₃H₆O₃
  Fragment probability: 1.00
  Fragment mass: 90.0777
  Fragment main chain atoms: [17, 21, 19]
  Fragment all atoms: [17, 66, 67, 29, 21, 73, 25, 76, 19, 70, 71, 31]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 86.089
  Fragment main chain atoms: [17, 29, 22]
  Fragment all atoms: [17, 66, 67, 29, 22, 15, 62, 63, 14, 60, 61, 26]
  

• C₂H₄O₂
  Fragment probability: 1.00
  Fragment mass: 183.0762
  Fragment main chain atoms: [18, 30, 32, 31, 19]
  Fragment all atoms: [18, 68, 69, 30, 32, 31, 19, 70, 71]
  

• C₇H₁₂O₅
  Fragment probability: 0.79
  Fragment mass: 239.13930000000005
  Fragment main chain atoms: [18, 30, 32, 31, 19, 21, 17, 29, 22]
  Fragment all atoms: [18, 68, 69, 30, 32, 31, 19, 70, 71, 21, 73, 25, 76, 17, 66, 67, 29, 22, 15, 62, 63, 14, 60, 61, 26]
  

• C₆H₁₀O₄
  Fragment probability: 0.75
  Fragment mass: 116.11489999999999
  Fragment main chain atoms: [19, 21, 17, 29, 22]
  Fragment all atoms: [19, 70, 71, 31, 21, 73, 25, 76, 17, 66, 67, 29, 22, 15, 62, 63, 14, 60, 61, 26]
  

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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