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

Submission ID: FFH
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.88
• Compound probability: 0.36

List of identified carbohydrate fragments:

• C₅H₈O₂
  Fragment probability: 0.60
  Fragment mass: 88.10479999999998
  Fragment main chain atoms: [14, 39, 15]
  Fragment all atoms: [14, 64, 65, 11, 58, 59, 28, 39, 15, 66, 67, 16, 68, 69, 40]
  

• C₇H₁₂O₃
  Fragment probability: 0.64
  Fragment mass: 132.1572
  Fragment main chain atoms: [14, 39, 15, 16, 40, 17]
  Fragment all atoms: [14, 64, 65, 11, 58, 59, 28, 39, 15, 66, 67, 16, 68, 69, 40, 17, 70, 71, 18, 72, 73, 41]
  

• C₉H₁₆O₄
  Fragment probability: 0.67
  Fragment mass: 176.2096
  Fragment main chain atoms: [14, 39, 15, 16, 40, 17, 18, 41, 19]
  Fragment all atoms: [14, 64, 65, 11, 58, 59, 28, 39, 15, 66, 67, 16, 68, 69, 40, 17, 70, 71, 18, 72, 73, 41, 19, 74, 75, 20, 76, 77, 42]
  

• C₁₁H₂₀O₅
  Fragment probability: 0.68
  Fragment mass: 220.26200000000003
  Fragment main chain atoms: [14, 39, 15, 16, 40, 17, 18, 41, 19, 20, 42, 21]
  Fragment all atoms: [14, 64, 65, 11, 58, 59, 28, 39, 15, 66, 67, 16, 68, 69, 40, 17, 70, 71, 18, 72, 73, 41, 19, 74, 75, 20, 76, 77, 42, 21, 78, 79, 22, 80, 81, 43]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [15, 16, 40, 17]
  Fragment all atoms: [15, 66, 67, 39, 16, 68, 69, 40, 17, 70, 71, 18, 72, 73, 41]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 148.1566
  Fragment main chain atoms: [15, 16, 40, 17, 18, 41, 19]
  Fragment all atoms: [15, 66, 67, 39, 16, 68, 69, 40, 17, 70, 71, 18, 72, 73, 41, 19, 74, 75, 20, 76, 77, 42]
  

• C₈H₁₆O₅
  Fragment probability: 0.81
  Fragment mass: 192.20900000000003
  Fragment main chain atoms: [15, 16, 40, 17, 18, 41, 19, 20, 42, 21]
  Fragment all atoms: [15, 66, 67, 39, 16, 68, 69, 40, 17, 70, 71, 18, 72, 73, 41, 19, 74, 75, 20, 76, 77, 42, 21, 78, 79, 22, 80, 81, 43]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [17, 18, 41, 19]
  Fragment all atoms: [17, 70, 71, 40, 18, 72, 73, 41, 19, 74, 75, 20, 76, 77, 42]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 148.1566
  Fragment main chain atoms: [17, 18, 41, 19, 20, 42, 21]
  Fragment all atoms: [17, 70, 71, 40, 18, 72, 73, 41, 19, 74, 75, 20, 76, 77, 42, 21, 78, 79, 22, 80, 81, 43]
  

• C₄H₈O₃
  Fragment probability: 0.88
  Fragment mass: 104.10419999999999
  Fragment main chain atoms: [19, 20, 42, 21]
  Fragment all atoms: [19, 74, 75, 41, 20, 76, 77, 42, 21, 78, 79, 22, 80, 81, 43]
  

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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