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

Submission ID: PCW
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.98
• Compound probability: 0.63

List of identified carbohydrate fragments:

• C₅H₉N₁O₄
  Fragment probability: 0.77
  Fragment mass: 211.10940000000002
  Fragment main chain atoms: [39, 51, 54, 52, 41, 42, 40]
  Fragment all atoms: [39, 132, 133, 38, 130, 131, 45, 51, 54, 52, 41, 136, 137, 42, 138, 53, 40, 134, 135, 50]
  

• C₃H₆N₁O₂
  Fragment probability: 0.71
  Fragment mass: 181.0835
  Fragment main chain atoms: [39, 51, 54, 52, 41]
  Fragment all atoms: [39, 132, 133, 38, 130, 131, 45, 51, 54, 52, 41, 136, 137]
  

• C₈H₁₃N₁O₅
  Fragment probability: 0.68
  Fragment mass: 237.14660000000003
  Fragment main chain atoms: [39, 51, 54, 52, 41, 42, 40, 50, 43]
  Fragment all atoms: [39, 132, 133, 38, 130, 131, 45, 51, 54, 52, 41, 136, 137, 42, 138, 53, 40, 134, 135, 50, 43, 36, 126, 127, 34, 122, 123, 46]
  

• C₈H₁₃N₁O₅
  Fragment probability: 0.68
  Fragment mass: 237.14659999999998
  Fragment main chain atoms: [39, 51, 54, 52, 41, 42, 53, 44]
  Fragment all atoms: [39, 132, 133, 38, 130, 131, 45, 51, 54, 52, 41, 136, 137, 42, 138, 40, 134, 135, 50, 53, 44, 37, 128, 129, 35, 124, 125, 47]
  

• C₃H₇N₁O₁
  Fragment probability: 0.50
  Fragment mass: 117.16900000000001
  Fragment main chain atoms: [39, 38, 45, 3]
  Fragment all atoms: [39, 132, 133, 51, 38, 130, 131, 45, 3, 61, 62, 63]
  

• C₃H₇N₁O₁
  Fragment probability: 0.50
  Fragment mass: 117.16900000000001
  Fragment main chain atoms: [39, 38, 45, 4]
  Fragment all atoms: [39, 132, 133, 51, 38, 130, 131, 45, 4, 64, 65, 66]
  

• C₃H₇N₁O₁
  Fragment probability: 0.50
  Fragment mass: 117.16900000000001
  Fragment main chain atoms: [39, 38, 45, 5]
  Fragment all atoms: [39, 132, 133, 51, 38, 130, 131, 45, 5, 67, 68, 69]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [40, 42, 41]
  Fragment all atoms: [40, 134, 135, 50, 42, 138, 53, 41, 136, 137, 52]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [40, 50, 43]
  Fragment all atoms: [40, 134, 135, 50, 43, 36, 126, 127, 34, 122, 123, 46]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [40, 42, 53, 44]
  Fragment all atoms: [40, 134, 135, 50, 42, 138, 41, 136, 137, 52, 53, 44, 37, 128, 129, 35, 124, 125, 47]
  

• C₆H₁₂N₁O₄
  Fragment probability: 0.77
  Fragment mass: 270.21930000000003
  Fragment main chain atoms: [40, 42, 41, 52, 54, 51, 39, 38, 45, 3]
  Fragment all atoms: [40, 134, 135, 50, 42, 138, 53, 41, 136, 137, 52, 54, 51, 39, 132, 133, 38, 130, 131, 45, 3, 61, 62, 63]
  

• C₆H₁₂N₁O₄
  Fragment probability: 0.77
  Fragment mass: 270.21930000000003
  Fragment main chain atoms: [40, 42, 41, 52, 54, 51, 39, 38, 45, 4]
  Fragment all atoms: [40, 134, 135, 50, 42, 138, 53, 41, 136, 137, 52, 54, 51, 39, 132, 133, 38, 130, 131, 45, 4, 64, 65, 66]
  

• C₆H₁₂N₁O₄
  Fragment probability: 0.77
  Fragment mass: 270.21930000000003
  Fragment main chain atoms: [40, 42, 41, 52, 54, 51, 39, 38, 45, 5]
  Fragment all atoms: [40, 134, 135, 50, 42, 138, 53, 41, 136, 137, 52, 54, 51, 39, 132, 133, 38, 130, 131, 45, 5, 67, 68, 69]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [41, 42, 40, 50, 43]
  Fragment all atoms: [41, 136, 137, 52, 42, 138, 53, 40, 134, 135, 50, 43, 36, 126, 127, 34, 122, 123, 46]
  

• C₄H₉N₁O₂
  Fragment probability: 0.61
  Fragment mass: 240.19339999999997
  Fragment main chain atoms: [41, 52, 54, 51, 39, 38, 45, 3]
  Fragment all atoms: [41, 136, 137, 52, 54, 51, 39, 132, 133, 38, 130, 131, 45, 3, 61, 62, 63]
  

• C₄H₉N₁O₂
  Fragment probability: 0.61
  Fragment mass: 240.19339999999997
  Fragment main chain atoms: [41, 52, 54, 51, 39, 38, 45, 4]
  Fragment all atoms: [41, 136, 137, 52, 54, 51, 39, 132, 133, 38, 130, 131, 45, 4, 64, 65, 66]
  

• C₄H₉N₁O₂
  Fragment probability: 0.61
  Fragment mass: 240.19339999999997
  Fragment main chain atoms: [41, 52, 54, 51, 39, 38, 45, 5]
  Fragment all atoms: [41, 136, 137, 52, 54, 51, 39, 132, 133, 38, 130, 131, 45, 5, 67, 68, 69]
  

• C₉H₁₃O₅
  Fragment probability: 0.64
  Fragment mass: 141.1442
  Fragment main chain atoms: [43, 50, 40, 42, 53, 44]
  Fragment all atoms: [43, 36, 126, 127, 34, 122, 123, 46, 50, 40, 134, 135, 42, 138, 41, 136, 137, 52, 53, 44, 37, 128, 129, 35, 124, 125, 47]
  

• C₉H₁₆N₁O₅
  Fragment probability: 0.68
  Fragment mass: 296.25650000000013
  Fragment main chain atoms: [43, 50, 40, 42, 41, 52, 54, 51, 39, 38, 45, 3]
  Fragment all atoms: [43, 36, 126, 127, 34, 122, 123, 46, 50, 40, 134, 135, 42, 138, 53, 41, 136, 137, 52, 54, 51, 39, 132, 133, 38, 130, 131, 45, 3, 61, 62, 63]
  

• C₉H₁₆N₁O₅
  Fragment probability: 0.68
  Fragment mass: 296.25650000000013
  Fragment main chain atoms: [43, 50, 40, 42, 41, 52, 54, 51, 39, 38, 45, 4]
  Fragment all atoms: [43, 36, 126, 127, 34, 122, 123, 46, 50, 40, 134, 135, 42, 138, 53, 41, 136, 137, 52, 54, 51, 39, 132, 133, 38, 130, 131, 45, 4, 64, 65, 66]
  

• C₉H₁₆N₁O₅
  Fragment probability: 0.68
  Fragment mass: 296.25650000000013
  Fragment main chain atoms: [43, 50, 40, 42, 41, 52, 54, 51, 39, 38, 45, 5]
  Fragment all atoms: [43, 36, 126, 127, 34, 122, 123, 46, 50, 40, 134, 135, 42, 138, 53, 41, 136, 137, 52, 54, 51, 39, 132, 133, 38, 130, 131, 45, 5, 67, 68, 69]
  

• C₆H₁₀
  Fragment probability: 0.42
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [20, 22]
  Fragment all atoms: [20, 98, 18, 94, 95, 16, 90, 91, 22, 100, 24, 102, 103, 26, 106, 107]
  

• C₆H₁₀
  Fragment probability: 0.42
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [21, 23]
  Fragment all atoms: [21, 99, 19, 96, 97, 17, 92, 93, 23, 101, 25, 104, 105, 27, 108, 109]
  

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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