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

Submission ID: PLC
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.98
• Compound probability: 0.52

List of identified carbohydrate fragments:

• C₅H₉N₁O₄
  Fragment probability: 0.77
  Fragment mass: 211.10940000000002
  Fragment main chain atoms: [27, 39, 42, 40, 29, 30, 28]
  Fragment all atoms: [27, 100, 101, 26, 98, 99, 33, 39, 42, 40, 29, 104, 105, 30, 106, 41, 28, 102, 103, 38]
  

• C₃H₆N₁O₂
  Fragment probability: 0.71
  Fragment mass: 181.0835
  Fragment main chain atoms: [27, 39, 42, 40, 29]
  Fragment all atoms: [27, 100, 101, 26, 98, 99, 33, 39, 42, 40, 29, 104, 105]
  

• C₈H₁₃N₁O₅
  Fragment probability: 0.68
  Fragment mass: 237.14660000000003
  Fragment main chain atoms: [27, 39, 42, 40, 29, 30, 28, 38, 31]
  Fragment all atoms: [27, 100, 101, 26, 98, 99, 33, 39, 42, 40, 29, 104, 105, 30, 106, 41, 28, 102, 103, 38, 31, 24, 94, 95, 22, 90, 91, 34]
  

• C₈H₁₃N₁O₅
  Fragment probability: 0.68
  Fragment mass: 237.14659999999998
  Fragment main chain atoms: [27, 39, 42, 40, 29, 30, 41, 32]
  Fragment all atoms: [27, 100, 101, 26, 98, 99, 33, 39, 42, 40, 29, 104, 105, 30, 106, 28, 102, 103, 38, 41, 32, 25, 96, 97, 23, 92, 93, 35]
  

• C₃H₇N₁O₁
  Fragment probability: 0.50
  Fragment mass: 117.16900000000001
  Fragment main chain atoms: [27, 26, 33, 3]
  Fragment all atoms: [27, 100, 101, 39, 26, 98, 99, 33, 3, 49, 50, 51]
  

• C₃H₇N₁O₁
  Fragment probability: 0.50
  Fragment mass: 117.16900000000001
  Fragment main chain atoms: [27, 26, 33, 4]
  Fragment all atoms: [27, 100, 101, 39, 26, 98, 99, 33, 4, 52, 53, 54]
  

• C₃H₇N₁O₁
  Fragment probability: 0.50
  Fragment mass: 117.16900000000001
  Fragment main chain atoms: [27, 26, 33, 5]
  Fragment all atoms: [27, 100, 101, 39, 26, 98, 99, 33, 5, 55, 56, 57]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [28, 30, 29]
  Fragment all atoms: [28, 102, 103, 38, 30, 106, 41, 29, 104, 105, 40]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [28, 38, 31]
  Fragment all atoms: [28, 102, 103, 38, 31, 24, 94, 95, 22, 90, 91, 34]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [28, 30, 41, 32]
  Fragment all atoms: [28, 102, 103, 38, 30, 106, 29, 104, 105, 40, 41, 32, 25, 96, 97, 23, 92, 93, 35]
  

• C₆H₁₂N₁O₄
  Fragment probability: 0.77
  Fragment mass: 270.21930000000003
  Fragment main chain atoms: [28, 30, 29, 40, 42, 39, 27, 26, 33, 3]
  Fragment all atoms: [28, 102, 103, 38, 30, 106, 41, 29, 104, 105, 40, 42, 39, 27, 100, 101, 26, 98, 99, 33, 3, 49, 50, 51]
  

• C₆H₁₂N₁O₄
  Fragment probability: 0.77
  Fragment mass: 270.21930000000003
  Fragment main chain atoms: [28, 30, 29, 40, 42, 39, 27, 26, 33, 4]
  Fragment all atoms: [28, 102, 103, 38, 30, 106, 41, 29, 104, 105, 40, 42, 39, 27, 100, 101, 26, 98, 99, 33, 4, 52, 53, 54]
  

• C₆H₁₂N₁O₄
  Fragment probability: 0.77
  Fragment mass: 270.21930000000003
  Fragment main chain atoms: [28, 30, 29, 40, 42, 39, 27, 26, 33, 5]
  Fragment all atoms: [28, 102, 103, 38, 30, 106, 41, 29, 104, 105, 40, 42, 39, 27, 100, 101, 26, 98, 99, 33, 5, 55, 56, 57]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [29, 30, 28, 38, 31]
  Fragment all atoms: [29, 104, 105, 40, 30, 106, 41, 28, 102, 103, 38, 31, 24, 94, 95, 22, 90, 91, 34]
  

• C₄H₉N₁O₂
  Fragment probability: 0.61
  Fragment mass: 240.19339999999997
  Fragment main chain atoms: [29, 40, 42, 39, 27, 26, 33, 3]
  Fragment all atoms: [29, 104, 105, 40, 42, 39, 27, 100, 101, 26, 98, 99, 33, 3, 49, 50, 51]
  

• C₄H₉N₁O₂
  Fragment probability: 0.61
  Fragment mass: 240.19339999999997
  Fragment main chain atoms: [29, 40, 42, 39, 27, 26, 33, 4]
  Fragment all atoms: [29, 104, 105, 40, 42, 39, 27, 100, 101, 26, 98, 99, 33, 4, 52, 53, 54]
  

• C₄H₉N₁O₂
  Fragment probability: 0.61
  Fragment mass: 240.19339999999997
  Fragment main chain atoms: [29, 40, 42, 39, 27, 26, 33, 5]
  Fragment all atoms: [29, 104, 105, 40, 42, 39, 27, 100, 101, 26, 98, 99, 33, 5, 55, 56, 57]
  

• C₉H₁₃O₅
  Fragment probability: 0.64
  Fragment mass: 141.1442
  Fragment main chain atoms: [31, 38, 28, 30, 41, 32]
  Fragment all atoms: [31, 24, 94, 95, 22, 90, 91, 34, 38, 28, 102, 103, 30, 106, 29, 104, 105, 40, 41, 32, 25, 96, 97, 23, 92, 93, 35]
  

• C₉H₁₆N₁O₅
  Fragment probability: 0.68
  Fragment mass: 296.25650000000013
  Fragment main chain atoms: [31, 38, 28, 30, 29, 40, 42, 39, 27, 26, 33, 3]
  Fragment all atoms: [31, 24, 94, 95, 22, 90, 91, 34, 38, 28, 102, 103, 30, 106, 41, 29, 104, 105, 40, 42, 39, 27, 100, 101, 26, 98, 99, 33, 3, 49, 50, 51]
  

• C₉H₁₆N₁O₅
  Fragment probability: 0.68
  Fragment mass: 296.25650000000013
  Fragment main chain atoms: [31, 38, 28, 30, 29, 40, 42, 39, 27, 26, 33, 4]
  Fragment all atoms: [31, 24, 94, 95, 22, 90, 91, 34, 38, 28, 102, 103, 30, 106, 41, 29, 104, 105, 40, 42, 39, 27, 100, 101, 26, 98, 99, 33, 4, 52, 53, 54]
  

• C₉H₁₆N₁O₅
  Fragment probability: 0.68
  Fragment mass: 296.25650000000013
  Fragment main chain atoms: [31, 38, 28, 30, 29, 40, 42, 39, 27, 26, 33, 5]
  Fragment all atoms: [31, 24, 94, 95, 22, 90, 91, 34, 38, 28, 102, 103, 30, 106, 41, 29, 104, 105, 40, 42, 39, 27, 100, 101, 26, 98, 99, 33, 5, 55, 56, 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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