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

Submission ID: PMT
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.67

List of identified carbohydrate fragments:

• C₅H₈N₁O₄
  Fragment probability: 1.00
  Fragment mass: 146.121
  Fragment main chain atoms: [12, 13, 16, 36, 9]
  Fragment all atoms: [12, 57, 24, 64, 13, 58, 25, 65, 16, 60, 22, 36, 9, 56, 7, 52, 53, 34]
  

• C₄H₆O₃
  Fragment probability: 0.75
  Fragment mass: 165.06099999999998
  Fragment main chain atoms: [7, 34, 39, 37, 11]
  Fragment all atoms: [7, 52, 53, 34, 39, 37, 11, 3, 46, 47, 5, 49, 50, 23]
  

• C₉H₁₄N₁O₅
  Fragment probability: 0.63
  Fragment mass: 217.2185
  Fragment main chain atoms: [8, 18, 14, 15, 20, 5, 3, 11]
  Fragment all atoms: [8, 54, 55, 35, 18, 1, 2, 40, 41, 42, 43, 44, 45, 14, 59, 26, 66, 15, 27, 20, 5, 49, 50, 3, 46, 47, 11, 23, 37]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [8, 18, 1]
  Fragment all atoms: [8, 54, 55, 35, 18, 2, 14, 43, 44, 45, 59, 15, 26, 66, 1, 40, 41, 42]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [8, 18, 14, 15]
  Fragment all atoms: [8, 54, 55, 35, 18, 1, 2, 40, 41, 42, 43, 44, 45, 14, 59, 26, 66, 15, 27, 20]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [8, 18]
  Fragment all atoms: [8, 54, 55, 35, 18]
  

• C₄H₄N₁O₃
  Fragment probability: 0.56
  Fragment mass: 129.11370000000002
  Fragment main chain atoms: [11, 3, 5, 20, 15]
  Fragment all atoms: [11, 23, 37, 3, 46, 47, 5, 49, 50, 20, 15, 27]
  

• C₆H₆N₁O₄
  Fragment probability: 0.54
  Fragment mass: 201.2191
  Fragment main chain atoms: [11, 3, 5, 20, 15, 14, 18]
  Fragment all atoms: [11, 23, 37, 3, 46, 47, 5, 49, 50, 20, 15, 27, 14, 59, 26, 66, 18]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [1, 18]
  Fragment all atoms: [1, 40, 41, 42, 18]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [2, 18]
  Fragment all atoms: [2, 43, 44, 45, 18]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 114.14200000000001
  Fragment main chain atoms: [15, 14, 18]
  Fragment all atoms: [15, 27, 20, 14, 59, 26, 66, 18]
  

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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