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

Submission ID: KIR
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.74

List of identified carbohydrate fragments:

• C₁₂H₁₇O₄
  Fragment probability: 1.00
  Fragment mass: 169.19720000000007
  Fragment main chain atoms: [57, 43, 39, 38, 42, 31, 51, 109, 116, 50, 108, 115]
  Fragment all atoms: [57, 43, 28, 101, 10, 40, 83, 84, 54, 117, 39, 38, 42, 6, 7, 73, 74, 75, 76, 77, 78, 31, 103, 21, 95, 13, 87, 51, 109, 116, 50, 108, 115]
  

• C₆H₇O₂
  Fragment probability: 0.46
  Fragment mass: 114.09909999999999
  Fragment main chain atoms: [20, 30, 56]
  Fragment all atoms: [20, 94, 15, 89, 12, 86, 30, 102, 34, 104, 35, 105, 48, 113, 56]
  

• C₈H₁₁O₁
  Fragment probability: 0.41
  Fragment mass: 113.13409999999999
  Fragment main chain atoms: [26, 36, 55]
  Fragment all atoms: [26, 4, 19, 67, 68, 69, 93, 16, 90, 36, 106, 27, 100, 5, 37, 70, 71, 72, 107, 55]
  

• C₂H₄
  Fragment probability: 0.50
  Fragment mass: 41.0716
  Fragment main chain atoms: [1, 9]
  Fragment all atoms: [1, 58, 59, 60, 9, 82]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 68.07379999999999
  Fragment main chain atoms: [3, 25]
  Fragment all atoms: [3, 64, 65, 66, 25]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 69.0817
  Fragment main chain atoms: [4, 26]
  Fragment all atoms: [4, 67, 68, 69, 26]
  

• C₆H₉O₁
  Fragment probability: 0.46
  Fragment mass: 97.13470000000001
  Fragment main chain atoms: [8, 55, 36, 26]
  Fragment all atoms: [8, 79, 80, 81, 55, 36, 106, 27, 100, 5, 37, 70, 71, 72, 107, 26]
  

• C₃H₅
  Fragment probability: 0.42
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [9, 11]
  Fragment all atoms: [9, 82, 1, 58, 59, 60, 11, 85]
  

• C₄H₆
  Fragment probability: 0.38
  Fragment mass: 52.0744
  Fragment main chain atoms: [11, 13]
  Fragment all atoms: [11, 85, 9, 82, 1, 58, 59, 60, 13, 87]
  

• C₆H₆O₁
  Fragment probability: 0.33
  Fragment mass: 68.07379999999999
  Fragment main chain atoms: [15, 20]
  Fragment all atoms: [15, 89, 12, 86, 14, 88, 20, 94, 30, 102, 34, 104, 56]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 51.0665
  Fragment main chain atoms: [16, 19]
  Fragment all atoms: [16, 90, 17, 91, 23, 97, 98, 19, 93]
  

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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