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

Submission ID: KGA
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.65

List of identified carbohydrate fragments:

• C₅H₇N₁O₄
  Fragment probability: 1.00
  Fragment mass: 145.11310000000003
  Fragment main chain atoms: [50, 22, 16, 17, 13]
  Fragment all atoms: [50, 22, 83, 31, 16, 80, 34, 88, 17, 81, 51, 13, 79, 8, 73, 74, 48]
  

• C₃H₄N₁O₂
  Fragment probability: 0.57
  Fragment mass: 97.09509999999999
  Fragment main chain atoms: [7, 47, 23]
  Fragment all atoms: [7, 71, 72, 6, 69, 70, 26, 47, 23, 37]
  

• C₅H₇N₂O₂
  Fragment probability: 0.46
  Fragment mass: 128.1289
  Fragment main chain atoms: [7, 47, 23, 12, 1]
  Fragment all atoms: [7, 71, 72, 6, 69, 70, 26, 47, 23, 37, 12, 32, 1, 56, 57, 58]
  

• C₆H₈N₂O₃
  Fragment probability: 0.50
  Fragment mass: 172.1813
  Fragment main chain atoms: [7, 6, 26, 14, 4, 5, 27, 21]
  Fragment all atoms: [7, 71, 72, 47, 6, 69, 70, 26, 14, 33, 4, 65, 66, 5, 67, 68, 27, 21, 36]
  

• C₄H₄N₁O₂
  Fragment probability: 0.44
  Fragment mass: 114.12219999999999
  Fragment main chain atoms: [7, 47, 23, 12]
  Fragment all atoms: [7, 71, 72, 6, 69, 70, 26, 47, 23, 37, 12]
  

• C₆H₁₁O₃
  Fragment probability: 0.71
  Fragment mass: 245.04090000000002
  Fragment main chain atoms: [8, 48, 54, 52, 55, 49, 9]
  Fragment all atoms: [8, 73, 74, 48, 54, 52, 55, 49, 9, 75, 76, 24, 2, 3, 18, 59, 60, 61, 62, 63, 64, 82]
  

• C₆H₁₀O₂
  Fragment probability: 0.58
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [9, 24, 2]
  Fragment all atoms: [9, 75, 76, 49, 24, 3, 18, 62, 63, 64, 82, 21, 35, 89, 2, 59, 60, 61]
  

• C₆H₁₀N₁O₃
  Fragment probability: 0.62
  Fragment mass: 130.1414
  Fragment main chain atoms: [9, 24, 18, 21]
  Fragment all atoms: [9, 75, 76, 49, 24, 2, 3, 59, 60, 61, 62, 63, 64, 18, 82, 35, 89, 21, 36, 27]
  

• C₂H₂O₁
  Fragment probability: 0.50
  Fragment mass: 102.13130000000001
  Fragment main chain atoms: [9, 24]
  Fragment all atoms: [9, 75, 76, 49, 24]
  

• C₃H₃N₁O₂
  Fragment probability: 0.50
  Fragment mass: 85.0613
  Fragment main chain atoms: [23, 12, 1]
  Fragment all atoms: [23, 37, 47, 12, 32, 1, 56, 57, 58]
  

• C₂O₂
  Fragment probability: 0.90
  Fragment mass: 71.05460000000001
  Fragment main chain atoms: [23, 12]
  Fragment all atoms: [23, 37, 47, 12]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 71.0546
  Fragment main chain atoms: [1, 12]
  Fragment all atoms: [1, 56, 57, 58, 12]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [2, 24]
  Fragment all atoms: [2, 59, 60, 61, 24]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 86.1319
  Fragment main chain atoms: [3, 24]
  Fragment all atoms: [3, 62, 63, 64, 24]
  

• C₃H₂N₁O₂
  Fragment probability: 0.43
  Fragment mass: 114.14200000000001
  Fragment main chain atoms: [21, 18, 24]
  Fragment all atoms: [21, 36, 27, 18, 82, 35, 89, 24]
  

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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