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

Submission ID: L3P
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.32

List of identified carbohydrate fragments:

• C₉H₁₅O₃
  Fragment probability: 0.58
  Fragment mass: 145.17579999999998
  Fragment main chain atoms: [31, 53, 35, 46, 54, 32]
  Fragment all atoms: [31, 130, 131, 29, 126, 127, 43, 148, 53, 35, 138, 139, 46, 151, 36, 140, 141, 57, 54, 32, 132, 133, 30, 128, 129, 44, 149]
  

• C₉H₁₆O₆
  Fragment probability: 0.78
  Fragment mass: 270.17310000000003
  Fragment main chain atoms: [31, 53, 35, 46, 36, 57, 59, 56, 34, 45, 33]
  Fragment all atoms: [31, 130, 131, 29, 126, 127, 43, 148, 53, 35, 138, 139, 46, 151, 54, 36, 140, 141, 57, 59, 56, 34, 136, 137, 45, 150, 47, 152, 33, 134, 135, 55]
  

• C₇H₁₂O₄
  Fragment probability: 0.71
  Fragment mass: 240.14720000000003
  Fragment main chain atoms: [31, 53, 35, 46, 36, 57, 59, 56, 34]
  Fragment all atoms: [31, 130, 131, 29, 126, 127, 43, 148, 53, 35, 138, 139, 46, 151, 54, 36, 140, 141, 57, 59, 56, 34, 136, 137]
  

• C₄H₇O₁
  Fragment probability: 0.56
  Fragment mass: 87.09689999999999
  Fragment main chain atoms: [31, 53, 35]
  Fragment all atoms: [31, 130, 131, 29, 126, 127, 43, 148, 53, 35, 138, 139]
  

• C₆H₁₀O₃
  Fragment probability: 0.67
  Fragment mass: 117.12279999999998
  Fragment main chain atoms: [31, 53, 35, 46, 36]
  Fragment all atoms: [31, 130, 131, 29, 126, 127, 43, 148, 53, 35, 138, 139, 46, 151, 54, 36, 140, 141, 57]
  

• C₉H₁₆O₆
  Fragment probability: 0.78
  Fragment mass: 270.17310000000003
  Fragment main chain atoms: [32, 54, 46, 36, 57, 59, 56, 34, 45, 33]
  Fragment all atoms: [32, 132, 133, 30, 128, 129, 44, 149, 54, 46, 151, 35, 138, 139, 53, 36, 140, 141, 57, 59, 56, 34, 136, 137, 45, 150, 47, 152, 33, 134, 135, 55]
  

• C₇H₁₂O₄
  Fragment probability: 0.71
  Fragment mass: 240.14720000000003
  Fragment main chain atoms: [32, 54, 46, 36, 57, 59, 56, 34]
  Fragment all atoms: [32, 132, 133, 30, 128, 129, 44, 149, 54, 46, 151, 35, 138, 139, 53, 36, 140, 141, 57, 59, 56, 34, 136, 137]
  

• C₆H₁₀O₃
  Fragment probability: 0.67
  Fragment mass: 117.12279999999998
  Fragment main chain atoms: [32, 54, 46, 35]
  Fragment all atoms: [32, 132, 133, 30, 128, 129, 44, 149, 54, 46, 151, 36, 140, 141, 57, 35, 138, 139, 53]
  

• C₃H₆O₃
  Fragment probability: 1.00
  Fragment mass: 90.0777
  Fragment main chain atoms: [33, 45, 34]
  Fragment all atoms: [33, 134, 135, 55, 45, 150, 47, 152, 34, 136, 137, 56]
  

• C₆H₁₁O₆
  Fragment probability: 0.99
  Fragment mass: 242.12010000000006
  Fragment main chain atoms: [33, 45, 34, 56, 59, 57, 36, 46, 35]
  Fragment all atoms: [33, 134, 135, 55, 45, 150, 47, 152, 34, 136, 137, 56, 59, 57, 36, 140, 141, 46, 151, 54, 35, 138, 139, 53]
  

• C₄H₈O₄
  Fragment probability: 1.00
  Fragment mass: 212.09420000000003
  Fragment main chain atoms: [33, 45, 34, 56, 59, 57, 36]
  Fragment all atoms: [33, 134, 135, 55, 45, 150, 47, 152, 34, 136, 137, 56, 59, 57, 36, 140, 141]
  

• C₄H₇O₄
  Fragment probability: 0.99
  Fragment mass: 212.09420000000003
  Fragment main chain atoms: [34, 56, 59, 57, 36, 46, 35]
  Fragment all atoms: [34, 136, 137, 56, 59, 57, 36, 140, 141, 46, 151, 54, 35, 138, 139, 53]
  

• C₂H₄O₂
  Fragment probability: 1.00
  Fragment mass: 182.0683
  Fragment main chain atoms: [34, 56, 59, 57, 36]
  Fragment all atoms: [34, 136, 137, 56, 59, 57, 36, 140, 141]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [35, 46, 36]
  Fragment all atoms: [35, 138, 139, 53, 46, 151, 54, 36, 140, 141, 57]
  

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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