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

Submission ID: TH3
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.45

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.1131
  Fragment main chain atoms: [31, 30, 36, 59, 26]
  Fragment all atoms: [31, 117, 60, 30, 116, 47, 124, 36, 119, 44, 59, 26, 115, 22, 109, 110, 57]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [22, 57, 63, 61, 64, 58, 23]
  Fragment all atoms: [22, 109, 110, 57, 63, 61, 64, 58, 23, 111, 112, 37, 32, 2, 3, 118, 69, 70, 71, 72, 73, 74]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [23, 37, 2]
  Fragment all atoms: [23, 111, 112, 58, 37, 32, 3, 118, 35, 48, 125, 72, 73, 74, 2, 69, 70, 71]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [23, 37, 32, 35]
  Fragment all atoms: [23, 111, 112, 58, 37, 2, 3, 69, 70, 71, 72, 73, 74, 32, 118, 48, 125, 35, 49, 40]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 85.12400000000001
  Fragment main chain atoms: [23, 37]
  Fragment all atoms: [23, 111, 112, 58, 37]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [2, 37]
  Fragment all atoms: [2, 69, 70, 71, 37]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 85.124
  Fragment main chain atoms: [3, 37]
  Fragment all atoms: [3, 72, 73, 74, 37]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [35, 32, 37]
  Fragment all atoms: [35, 49, 40, 32, 118, 48, 125, 37]
  

• C₄H₆
  Fragment probability: 0.38
  Fragment mass: 68.07379999999999
  Fragment main chain atoms: [16, 17]
  Fragment all atoms: [16, 99, 15, 97, 98, 14, 95, 96, 17, 100]
  

• C₅H₆O₁
  Fragment probability: 0.40
  Fragment mass: 68.07379999999999
  Fragment main chain atoms: [16, 17, 28]
  Fragment all atoms: [16, 99, 15, 97, 98, 14, 95, 96, 17, 100, 28, 46]
  

• C₄H₄O₁
  Fragment probability: 0.38
  Fragment mass: 54.0473
  Fragment main chain atoms: [17, 28]
  Fragment all atoms: [17, 100, 16, 99, 15, 97, 98, 28, 46]
  

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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