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

Submission ID: 2MC
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:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.11310000000003
  Fragment main chain atoms: [47, 23, 17, 18, 14]
  Fragment all atoms: [47, 23, 83, 32, 17, 80, 34, 88, 18, 81, 48, 14, 79, 9, 73, 74, 45]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [9, 45, 51, 49, 52, 46, 10]
  Fragment all atoms: [9, 73, 74, 45, 51, 49, 52, 46, 10, 75, 76, 25, 3, 4, 19, 59, 60, 61, 62, 63, 64, 82]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [10, 25, 3]
  Fragment all atoms: [10, 75, 76, 46, 25, 4, 19, 62, 63, 64, 82, 22, 35, 89, 3, 59, 60, 61]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [10, 25, 19, 22]
  Fragment all atoms: [10, 75, 76, 46, 25, 3, 4, 59, 60, 61, 62, 63, 64, 19, 82, 35, 89, 22, 36, 28]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [10, 25]
  Fragment all atoms: [10, 75, 76, 46, 25]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 69.0817
  Fragment main chain atoms: [2, 13]
  Fragment all atoms: [2, 56, 57, 58, 13]
  

• C₄H₅O₁
  Fragment probability: 0.44
  Fragment mass: 69.0817
  Fragment main chain atoms: [2, 13, 24]
  Fragment all atoms: [2, 56, 57, 58, 13, 1, 54, 55, 24, 37]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [3, 25]
  Fragment all atoms: [3, 59, 60, 61, 25]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [4, 25]
  Fragment all atoms: [4, 62, 63, 64, 25]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 130.1414
  Fragment main chain atoms: [22, 19, 25]
  Fragment all atoms: [22, 36, 28, 19, 82, 35, 89, 25]
  

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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