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

Submission ID: POV
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.98
• Compound probability: 0.54

List of identified carbohydrate fragments:

• C₅H₉N₁O₄
  Fragment probability: 0.77
  Fragment mass: 210.10150000000002
  Fragment main chain atoms: [37, 49, 52, 50, 39, 40, 38]
  Fragment all atoms: [37, 128, 129, 36, 126, 127, 43, 49, 52, 50, 39, 132, 133, 40, 134, 51, 38, 130, 131, 48]
  

• C₃H₆N₁O₂
  Fragment probability: 0.71
  Fragment mass: 180.07559999999998
  Fragment main chain atoms: [37, 49, 52, 50, 39]
  Fragment all atoms: [37, 128, 129, 36, 126, 127, 43, 49, 52, 50, 39, 132, 133]
  

• C₈H₁₃N₁O₅
  Fragment probability: 0.68
  Fragment mass: 236.13870000000003
  Fragment main chain atoms: [37, 49, 52, 50, 39, 40, 38, 48, 41]
  Fragment all atoms: [37, 128, 129, 36, 126, 127, 43, 49, 52, 50, 39, 132, 133, 40, 134, 51, 38, 130, 131, 48, 41, 34, 122, 123, 32, 118, 119, 44]
  

• C₈H₁₃N₁O₅
  Fragment probability: 0.68
  Fragment mass: 236.13869999999997
  Fragment main chain atoms: [37, 49, 52, 50, 39, 40, 51, 42]
  Fragment all atoms: [37, 128, 129, 36, 126, 127, 43, 49, 52, 50, 39, 132, 133, 40, 134, 38, 130, 131, 48, 51, 42, 35, 124, 125, 33, 120, 121, 45]
  

• C₃H₇N₁O₁
  Fragment probability: 0.50
  Fragment mass: 117.16900000000001
  Fragment main chain atoms: [37, 36, 43, 3]
  Fragment all atoms: [37, 128, 129, 49, 36, 126, 127, 43, 3, 59, 60, 61]
  

• C₃H₇N₁O₁
  Fragment probability: 0.50
  Fragment mass: 117.16900000000001
  Fragment main chain atoms: [37, 36, 43, 4]
  Fragment all atoms: [37, 128, 129, 49, 36, 126, 127, 43, 4, 62, 63, 64]
  

• C₃H₇N₁O₁
  Fragment probability: 0.50
  Fragment mass: 117.16900000000001
  Fragment main chain atoms: [37, 36, 43, 5]
  Fragment all atoms: [37, 128, 129, 49, 36, 126, 127, 43, 5, 65, 66, 67]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [38, 40, 39]
  Fragment all atoms: [38, 130, 131, 48, 40, 134, 51, 39, 132, 133, 50]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [38, 48, 41]
  Fragment all atoms: [38, 130, 131, 48, 41, 34, 122, 123, 32, 118, 119, 44]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [38, 40, 51, 42]
  Fragment all atoms: [38, 130, 131, 48, 40, 134, 39, 132, 133, 50, 51, 42, 35, 124, 125, 33, 120, 121, 45]
  

• C₆H₁₂N₁O₄
  Fragment probability: 0.77
  Fragment mass: 269.2114
  Fragment main chain atoms: [38, 40, 39, 50, 52, 49, 37, 36, 43, 3]
  Fragment all atoms: [38, 130, 131, 48, 40, 134, 51, 39, 132, 133, 50, 52, 49, 37, 128, 129, 36, 126, 127, 43, 3, 59, 60, 61]
  

• C₆H₁₂N₁O₄
  Fragment probability: 0.77
  Fragment mass: 269.2114
  Fragment main chain atoms: [38, 40, 39, 50, 52, 49, 37, 36, 43, 4]
  Fragment all atoms: [38, 130, 131, 48, 40, 134, 51, 39, 132, 133, 50, 52, 49, 37, 128, 129, 36, 126, 127, 43, 4, 62, 63, 64]
  

• C₆H₁₂N₁O₄
  Fragment probability: 0.77
  Fragment mass: 269.2114
  Fragment main chain atoms: [38, 40, 39, 50, 52, 49, 37, 36, 43, 5]
  Fragment all atoms: [38, 130, 131, 48, 40, 134, 51, 39, 132, 133, 50, 52, 49, 37, 128, 129, 36, 126, 127, 43, 5, 65, 66, 67]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [39, 40, 38, 48, 41]
  Fragment all atoms: [39, 132, 133, 50, 40, 134, 51, 38, 130, 131, 48, 41, 34, 122, 123, 32, 118, 119, 44]
  

• C₄H₉N₁O₂
  Fragment probability: 0.61
  Fragment mass: 239.18549999999996
  Fragment main chain atoms: [39, 50, 52, 49, 37, 36, 43, 3]
  Fragment all atoms: [39, 132, 133, 50, 52, 49, 37, 128, 129, 36, 126, 127, 43, 3, 59, 60, 61]
  

• C₄H₉N₁O₂
  Fragment probability: 0.61
  Fragment mass: 239.18549999999996
  Fragment main chain atoms: [39, 50, 52, 49, 37, 36, 43, 4]
  Fragment all atoms: [39, 132, 133, 50, 52, 49, 37, 128, 129, 36, 126, 127, 43, 4, 62, 63, 64]
  

• C₄H₉N₁O₂
  Fragment probability: 0.61
  Fragment mass: 239.18549999999996
  Fragment main chain atoms: [39, 50, 52, 49, 37, 36, 43, 5]
  Fragment all atoms: [39, 132, 133, 50, 52, 49, 37, 128, 129, 36, 126, 127, 43, 5, 65, 66, 67]
  

• C₉H₁₃O₅
  Fragment probability: 0.64
  Fragment mass: 141.1442
  Fragment main chain atoms: [41, 48, 38, 40, 51, 42]
  Fragment all atoms: [41, 34, 122, 123, 32, 118, 119, 44, 48, 38, 130, 131, 40, 134, 39, 132, 133, 50, 51, 42, 35, 124, 125, 33, 120, 121, 45]
  

• C₉H₁₆N₁O₅
  Fragment probability: 0.68
  Fragment mass: 295.2486000000001
  Fragment main chain atoms: [41, 48, 38, 40, 39, 50, 52, 49, 37, 36, 43, 3]
  Fragment all atoms: [41, 34, 122, 123, 32, 118, 119, 44, 48, 38, 130, 131, 40, 134, 51, 39, 132, 133, 50, 52, 49, 37, 128, 129, 36, 126, 127, 43, 3, 59, 60, 61]
  

• C₉H₁₆N₁O₅
  Fragment probability: 0.68
  Fragment mass: 295.2486000000001
  Fragment main chain atoms: [41, 48, 38, 40, 39, 50, 52, 49, 37, 36, 43, 4]
  Fragment all atoms: [41, 34, 122, 123, 32, 118, 119, 44, 48, 38, 130, 131, 40, 134, 51, 39, 132, 133, 50, 52, 49, 37, 128, 129, 36, 126, 127, 43, 4, 62, 63, 64]
  

• C₉H₁₆N₁O₅
  Fragment probability: 0.68
  Fragment mass: 295.2486000000001
  Fragment main chain atoms: [41, 48, 38, 40, 39, 50, 52, 49, 37, 36, 43, 5]
  Fragment all atoms: [41, 34, 122, 123, 32, 118, 119, 44, 48, 38, 130, 131, 40, 134, 51, 39, 132, 133, 50, 52, 49, 37, 128, 129, 36, 126, 127, 43, 5, 65, 66, 67]
  

• C₆H₁₀
  Fragment probability: 0.42
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [20, 21]
  Fragment all atoms: [20, 96, 18, 92, 93, 16, 88, 89, 21, 97, 23, 100, 101, 25, 104, 105]
  

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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