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

Submission ID: LPC
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.58

List of identified carbohydrate fragments:

• C₅H₁₀N₁O₄
  Fragment probability: 0.82
  Fragment mass: 212.11730000000003
  Fragment main chain atoms: [18, 29, 31, 30, 20, 21, 19]
  Fragment all atoms: [18, 70, 71, 17, 68, 69, 23, 29, 31, 30, 20, 74, 75, 21, 76, 24, 77, 19, 72, 73, 28]
  

• C₃H₆N₁O₂
  Fragment probability: 0.71
  Fragment mass: 182.0914
  Fragment main chain atoms: [18, 29, 31, 30, 20]
  Fragment all atoms: [18, 70, 71, 17, 68, 69, 23, 29, 31, 30, 20, 74, 75]
  

• C₈H₁₄N₁O₅
  Fragment probability: 0.71
  Fragment mass: 238.15450000000004
  Fragment main chain atoms: [18, 29, 31, 30, 20, 21, 19, 28, 22]
  Fragment all atoms: [18, 70, 71, 17, 68, 69, 23, 29, 31, 30, 20, 74, 75, 21, 76, 24, 77, 19, 72, 73, 28, 22, 16, 66, 67, 15, 64, 65, 25]
  

• C₃H₇N₁O₁
  Fragment probability: 0.50
  Fragment mass: 117.16900000000001
  Fragment main chain atoms: [18, 17, 23, 2]
  Fragment all atoms: [18, 70, 71, 29, 17, 68, 69, 23, 2, 35, 36, 37]
  

• C₃H₇N₁O₁
  Fragment probability: 0.50
  Fragment mass: 117.16900000000001
  Fragment main chain atoms: [18, 17, 23, 3]
  Fragment all atoms: [18, 70, 71, 29, 17, 68, 69, 23, 3, 38, 39, 40]
  

• C₃H₇N₁O₁
  Fragment probability: 0.50
  Fragment mass: 117.16900000000001
  Fragment main chain atoms: [18, 17, 23, 4]
  Fragment all atoms: [18, 70, 71, 29, 17, 68, 69, 23, 4, 41, 42, 43]
  

• C₃H₆O₃
  Fragment probability: 1.00
  Fragment mass: 90.0777
  Fragment main chain atoms: [19, 21, 20]
  Fragment all atoms: [19, 72, 73, 28, 21, 76, 24, 77, 20, 74, 75, 30]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 86.089
  Fragment main chain atoms: [19, 28, 22]
  Fragment all atoms: [19, 72, 73, 28, 22, 16, 66, 67, 15, 64, 65, 25]
  

• C₆H₁₃N₁O₄
  Fragment probability: 0.73
  Fragment mass: 271.22720000000004
  Fragment main chain atoms: [19, 21, 20, 30, 31, 29, 18, 17, 23, 2]
  Fragment all atoms: [19, 72, 73, 28, 21, 76, 24, 77, 20, 74, 75, 30, 31, 29, 18, 70, 71, 17, 68, 69, 23, 2, 35, 36, 37]
  

• C₆H₁₃N₁O₄
  Fragment probability: 0.73
  Fragment mass: 271.22720000000004
  Fragment main chain atoms: [19, 21, 20, 30, 31, 29, 18, 17, 23, 3]
  Fragment all atoms: [19, 72, 73, 28, 21, 76, 24, 77, 20, 74, 75, 30, 31, 29, 18, 70, 71, 17, 68, 69, 23, 3, 38, 39, 40]
  

• C₆H₁₃N₁O₄
  Fragment probability: 0.73
  Fragment mass: 271.22720000000004
  Fragment main chain atoms: [19, 21, 20, 30, 31, 29, 18, 17, 23, 4]
  Fragment all atoms: [19, 72, 73, 28, 21, 76, 24, 77, 20, 74, 75, 30, 31, 29, 18, 70, 71, 17, 68, 69, 23, 4, 41, 42, 43]
  

• C₆H₁₀O₄
  Fragment probability: 0.75
  Fragment mass: 116.11489999999999
  Fragment main chain atoms: [20, 21, 19, 28, 22]
  Fragment all atoms: [20, 74, 75, 30, 21, 76, 24, 77, 19, 72, 73, 28, 22, 16, 66, 67, 15, 64, 65, 25]
  

• C₄H₉N₁O₂
  Fragment probability: 0.61
  Fragment mass: 241.20129999999997
  Fragment main chain atoms: [20, 30, 31, 29, 18, 17, 23, 2]
  Fragment all atoms: [20, 74, 75, 30, 31, 29, 18, 70, 71, 17, 68, 69, 23, 2, 35, 36, 37]
  

• C₄H₉N₁O₂
  Fragment probability: 0.61
  Fragment mass: 241.20129999999997
  Fragment main chain atoms: [20, 30, 31, 29, 18, 17, 23, 3]
  Fragment all atoms: [20, 74, 75, 30, 31, 29, 18, 70, 71, 17, 68, 69, 23, 3, 38, 39, 40]
  

• C₄H₉N₁O₂
  Fragment probability: 0.61
  Fragment mass: 241.20129999999997
  Fragment main chain atoms: [20, 30, 31, 29, 18, 17, 23, 4]
  Fragment all atoms: [20, 74, 75, 30, 31, 29, 18, 70, 71, 17, 68, 69, 23, 4, 41, 42, 43]
  

• C₉H₁₇N₁O₅
  Fragment probability: 0.71
  Fragment mass: 297.26440000000014
  Fragment main chain atoms: [22, 28, 19, 21, 20, 30, 31, 29, 18, 17, 23, 2]
  Fragment all atoms: [22, 16, 66, 67, 15, 64, 65, 25, 28, 19, 72, 73, 21, 76, 24, 77, 20, 74, 75, 30, 31, 29, 18, 70, 71, 17, 68, 69, 23, 2, 35, 36, 37]
  

• C₉H₁₇N₁O₅
  Fragment probability: 0.71
  Fragment mass: 297.26440000000014
  Fragment main chain atoms: [22, 28, 19, 21, 20, 30, 31, 29, 18, 17, 23, 3]
  Fragment all atoms: [22, 16, 66, 67, 15, 64, 65, 25, 28, 19, 72, 73, 21, 76, 24, 77, 20, 74, 75, 30, 31, 29, 18, 70, 71, 17, 68, 69, 23, 3, 38, 39, 40]
  

• C₉H₁₇N₁O₅
  Fragment probability: 0.71
  Fragment mass: 297.26440000000014
  Fragment main chain atoms: [22, 28, 19, 21, 20, 30, 31, 29, 18, 17, 23, 4]
  Fragment all atoms: [22, 16, 66, 67, 15, 64, 65, 25, 28, 19, 72, 73, 21, 76, 24, 77, 20, 74, 75, 30, 31, 29, 18, 70, 71, 17, 68, 69, 23, 4, 41, 42, 43]
  

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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