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

Submission ID: LPS
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.56

List of identified carbohydrate fragments:

• C₃H₆O₃
  Fragment probability: 1.00
  Fragment mass: 90.0777
  Fragment main chain atoms: [15, 18, 16]
  Fragment all atoms: [15, 62, 63, 29, 18, 68, 23, 73, 16, 64, 65, 30]
  

• C₆H₉N₁O₄
  Fragment probability: 0.65
  Fragment mass: 213.12520000000004
  Fragment main chain atoms: [15, 18, 16, 30, 32, 31, 17]
  Fragment all atoms: [15, 62, 63, 29, 18, 68, 23, 73, 16, 64, 65, 30, 32, 31, 17, 66, 67, 19, 69, 21, 22]
  

• C₄H₈O₂
  Fragment probability: 0.75
  Fragment mass: 87.0969
  Fragment main chain atoms: [15, 29, 20]
  Fragment all atoms: [15, 62, 63, 29, 20, 70, 14, 60, 61, 13, 58, 59, 24, 74]
  

• C₆H₁₀N₁O₆
  Fragment probability: 0.91
  Fragment mass: 258.1426000000001
  Fragment main chain atoms: [15, 18, 16, 30, 32, 31, 17, 19, 21]
  Fragment all atoms: [15, 62, 63, 29, 18, 68, 23, 73, 16, 64, 65, 30, 32, 31, 17, 66, 67, 19, 69, 22, 21, 26, 25, 75]
  

• C₄H₅N₁O₂
  Fragment probability: 0.50
  Fragment mass: 183.0993
  Fragment main chain atoms: [16, 30, 32, 31, 17]
  Fragment all atoms: [16, 64, 65, 30, 32, 31, 17, 66, 67, 19, 69, 21, 22]
  

• C₆H₁₂O₄
  Fragment probability: 0.83
  Fragment mass: 117.1228
  Fragment main chain atoms: [16, 18, 15, 29, 20]
  Fragment all atoms: [16, 64, 65, 30, 18, 68, 23, 73, 15, 62, 63, 29, 20, 70, 14, 60, 61, 13, 58, 59, 24, 74]
  

• C₄H₆N₁O₄
  Fragment probability: 0.87
  Fragment mass: 228.11670000000004
  Fragment main chain atoms: [16, 30, 32, 31, 17, 19, 21]
  Fragment all atoms: [16, 64, 65, 30, 32, 31, 17, 66, 67, 19, 69, 22, 21, 26, 25, 75]
  

• C₉H₁₅N₁O₅
  Fragment probability: 0.66
  Fragment mass: 240.17030000000005
  Fragment main chain atoms: [17, 31, 32, 30, 16, 18, 15, 29, 20]
  Fragment all atoms: [17, 66, 67, 19, 69, 21, 22, 31, 32, 30, 16, 64, 65, 18, 68, 23, 73, 15, 62, 63, 29, 20, 70, 14, 60, 61, 13, 58, 59, 24, 74]
  

• C₃H₄N₁O₃
  Fragment probability: 0.83
  Fragment mass: 104.08439999999999
  Fragment main chain atoms: [17, 19, 21]
  Fragment all atoms: [17, 66, 67, 31, 19, 69, 22, 21, 26, 25, 75]
  

• C₉H₁₆N₁O₇
  Fragment probability: 0.79
  Fragment mass: 285.1877
  Fragment main chain atoms: [20, 29, 15, 18, 16, 30, 32, 31, 17, 19, 21]
  Fragment all atoms: [20, 70, 14, 60, 61, 13, 58, 59, 24, 74, 29, 15, 62, 63, 18, 68, 23, 73, 16, 64, 65, 30, 32, 31, 17, 66, 67, 19, 69, 22, 21, 26, 25, 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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