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

Submission ID: 42H
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.69

List of identified carbohydrate fragments:

• C₅H₁₀N₁O₄
  Fragment probability: 0.82
  Fragment mass: 212.11730000000003
  Fragment main chain atoms: [22, 33, 35, 34, 24, 25, 23]
  Fragment all atoms: [22, 80, 81, 21, 78, 79, 27, 33, 35, 34, 24, 84, 85, 25, 86, 28, 87, 23, 82, 83, 32]
  

• C₃H₆N₁O₂
  Fragment probability: 0.71
  Fragment mass: 182.0914
  Fragment main chain atoms: [22, 33, 35, 34, 24]
  Fragment all atoms: [22, 80, 81, 21, 78, 79, 27, 33, 35, 34, 24, 84, 85]
  

• C₈H₁₄N₁O₅
  Fragment probability: 0.71
  Fragment mass: 238.15450000000004
  Fragment main chain atoms: [22, 33, 35, 34, 24, 25, 23, 32, 26]
  Fragment all atoms: [22, 80, 81, 21, 78, 79, 27, 33, 35, 34, 24, 84, 85, 25, 86, 28, 87, 23, 82, 83, 32, 26, 20, 76, 77, 19, 74, 75, 29]
  

• C₃H₇N₁O₁
  Fragment probability: 0.50
  Fragment mass: 117.16900000000001
  Fragment main chain atoms: [22, 21, 27, 2]
  Fragment all atoms: [22, 80, 81, 33, 21, 78, 79, 27, 2, 39, 40, 41]
  

• C₃H₇N₁O₁
  Fragment probability: 0.50
  Fragment mass: 117.16900000000001
  Fragment main chain atoms: [22, 21, 27, 3]
  Fragment all atoms: [22, 80, 81, 33, 21, 78, 79, 27, 3, 42, 43, 44]
  

• C₃H₇N₁O₁
  Fragment probability: 0.50
  Fragment mass: 117.16900000000001
  Fragment main chain atoms: [22, 21, 27, 4]
  Fragment all atoms: [22, 80, 81, 33, 21, 78, 79, 27, 4, 45, 46, 47]
  

• C₃H₆O₃
  Fragment probability: 1.00
  Fragment mass: 90.0777
  Fragment main chain atoms: [23, 25, 24]
  Fragment all atoms: [23, 82, 83, 32, 25, 86, 28, 87, 24, 84, 85, 34]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 86.089
  Fragment main chain atoms: [23, 32, 26]
  Fragment all atoms: [23, 82, 83, 32, 26, 20, 76, 77, 19, 74, 75, 29]
  

• C₆H₁₃N₁O₄
  Fragment probability: 0.73
  Fragment mass: 271.22720000000004
  Fragment main chain atoms: [23, 25, 24, 34, 35, 33, 22, 21, 27, 2]
  Fragment all atoms: [23, 82, 83, 32, 25, 86, 28, 87, 24, 84, 85, 34, 35, 33, 22, 80, 81, 21, 78, 79, 27, 2, 39, 40, 41]
  

• C₆H₁₃N₁O₄
  Fragment probability: 0.73
  Fragment mass: 271.22720000000004
  Fragment main chain atoms: [23, 25, 24, 34, 35, 33, 22, 21, 27, 3]
  Fragment all atoms: [23, 82, 83, 32, 25, 86, 28, 87, 24, 84, 85, 34, 35, 33, 22, 80, 81, 21, 78, 79, 27, 3, 42, 43, 44]
  

• C₆H₁₃N₁O₄
  Fragment probability: 0.73
  Fragment mass: 271.22720000000004
  Fragment main chain atoms: [23, 25, 24, 34, 35, 33, 22, 21, 27, 4]
  Fragment all atoms: [23, 82, 83, 32, 25, 86, 28, 87, 24, 84, 85, 34, 35, 33, 22, 80, 81, 21, 78, 79, 27, 4, 45, 46, 47]
  

• C₆H₁₀O₄
  Fragment probability: 0.75
  Fragment mass: 116.11489999999999
  Fragment main chain atoms: [24, 25, 23, 32, 26]
  Fragment all atoms: [24, 84, 85, 34, 25, 86, 28, 87, 23, 82, 83, 32, 26, 20, 76, 77, 19, 74, 75, 29]
  

• C₄H₉N₁O₂
  Fragment probability: 0.61
  Fragment mass: 241.20129999999997
  Fragment main chain atoms: [24, 34, 35, 33, 22, 21, 27, 2]
  Fragment all atoms: [24, 84, 85, 34, 35, 33, 22, 80, 81, 21, 78, 79, 27, 2, 39, 40, 41]
  

• C₄H₉N₁O₂
  Fragment probability: 0.61
  Fragment mass: 241.20129999999997
  Fragment main chain atoms: [24, 34, 35, 33, 22, 21, 27, 3]
  Fragment all atoms: [24, 84, 85, 34, 35, 33, 22, 80, 81, 21, 78, 79, 27, 3, 42, 43, 44]
  

• C₄H₉N₁O₂
  Fragment probability: 0.61
  Fragment mass: 241.20129999999997
  Fragment main chain atoms: [24, 34, 35, 33, 22, 21, 27, 4]
  Fragment all atoms: [24, 84, 85, 34, 35, 33, 22, 80, 81, 21, 78, 79, 27, 4, 45, 46, 47]
  

• C₉H₁₇N₁O₅
  Fragment probability: 0.71
  Fragment mass: 297.26440000000014
  Fragment main chain atoms: [26, 32, 23, 25, 24, 34, 35, 33, 22, 21, 27, 2]
  Fragment all atoms: [26, 20, 76, 77, 19, 74, 75, 29, 32, 23, 82, 83, 25, 86, 28, 87, 24, 84, 85, 34, 35, 33, 22, 80, 81, 21, 78, 79, 27, 2, 39, 40, 41]
  

• C₉H₁₇N₁O₅
  Fragment probability: 0.71
  Fragment mass: 297.26440000000014
  Fragment main chain atoms: [26, 32, 23, 25, 24, 34, 35, 33, 22, 21, 27, 3]
  Fragment all atoms: [26, 20, 76, 77, 19, 74, 75, 29, 32, 23, 82, 83, 25, 86, 28, 87, 24, 84, 85, 34, 35, 33, 22, 80, 81, 21, 78, 79, 27, 3, 42, 43, 44]
  

• C₉H₁₇N₁O₅
  Fragment probability: 0.71
  Fragment mass: 297.26440000000014
  Fragment main chain atoms: [26, 32, 23, 25, 24, 34, 35, 33, 22, 21, 27, 4]
  Fragment all atoms: [26, 20, 76, 77, 19, 74, 75, 29, 32, 23, 82, 83, 25, 86, 28, 87, 24, 84, 85, 34, 35, 33, 22, 80, 81, 21, 78, 79, 27, 4, 45, 46, 47]
  

• C₆H₁₀
  Fragment probability: 0.42
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [12, 13]
  Fragment all atoms: [12, 62, 11, 60, 61, 10, 58, 59, 13, 63, 14, 64, 65, 15, 66, 67]
  

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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