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

Submission ID: 5KU
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.91

List of identified carbohydrate fragments:

• C₁₀H₁₁N₂O₅
  Fragment probability: 1.00
  Fragment mass: 226.18570000000003
  Fragment main chain atoms: [10, 7, 12, 32, 15, 13, 9, 61, 1, 25, 22]
  Fragment all atoms: [10, 51, 23, 7, 48, 12, 16, 28, 27, 64, 32, 15, 55, 14, 54, 11, 52, 33, 13, 53, 9, 61, 1, 34, 35, 36, 25, 22]
  

• C₄H₈N₁O₂
  Fragment probability: 0.67
  Fragment mass: 103.11939999999998
  Fragment main chain atoms: [4, 31, 6, 5]
  Fragment all atoms: [4, 42, 43, 3, 40, 41, 21, 31, 6, 46, 47, 5, 44, 45, 30]
  

• C₈H₁₂N₁O₆
  Fragment probability: 0.71
  Fragment mass: 206.17280000000008
  Fragment main chain atoms: [4, 3, 21, 18, 33, 14, 11, 8]
  Fragment all atoms: [4, 42, 43, 31, 3, 40, 41, 21, 18, 29, 33, 14, 54, 15, 55, 13, 53, 32, 11, 52, 26, 63, 8, 49, 50, 24, 62]
  

• C₅H₁₁N₁O₂
  Fragment probability: 0.59
  Fragment mass: 118.15379999999999
  Fragment main chain atoms: [4, 31, 6, 5, 30, 2]
  Fragment all atoms: [4, 42, 43, 3, 40, 41, 21, 31, 6, 46, 47, 5, 44, 45, 30, 2, 37, 38, 39]
  

• C₆H₉N₁O₄
  Fragment probability: 0.65
  Fragment mass: 158.1317
  Fragment main chain atoms: [4, 3, 21, 18, 33, 14]
  Fragment all atoms: [4, 42, 43, 31, 3, 40, 41, 21, 18, 29, 33, 14, 54, 11, 52, 8, 49, 50, 26, 63]
  

• C₁₀H₁₆N₁O₇
  Fragment probability: 0.71
  Fragment mass: 250.22520000000011
  Fragment main chain atoms: [5, 6, 31, 4, 3, 21, 18, 33, 14, 11, 8]
  Fragment all atoms: [5, 44, 45, 30, 6, 46, 47, 31, 4, 42, 43, 3, 40, 41, 21, 18, 29, 33, 14, 54, 15, 55, 13, 53, 32, 11, 52, 26, 63, 8, 49, 50, 24, 62]
  

• C₃H₇O₂
  Fragment probability: 0.75
  Fragment mass: 75.0862
  Fragment main chain atoms: [5, 30, 2]
  Fragment all atoms: [5, 44, 45, 6, 46, 47, 31, 30, 2, 37, 38, 39]
  

• C₈H₁₃N₁O₅
  Fragment probability: 0.68
  Fragment mass: 202.18410000000003
  Fragment main chain atoms: [5, 6, 31, 4, 3, 21, 18, 33, 14]
  Fragment all atoms: [5, 44, 45, 30, 6, 46, 47, 31, 4, 42, 43, 3, 40, 41, 21, 18, 29, 33, 14, 54, 11, 52, 8, 49, 50, 26, 63]
  

• C₁₁H₁₉N₁O₇
  Fragment probability: 0.72
  Fragment mass: 265.2596000000001
  Fragment main chain atoms: [8, 11, 14, 33, 18, 21, 3, 4, 31, 6, 5, 30, 2]
  Fragment all atoms: [8, 49, 50, 24, 62, 11, 52, 26, 63, 14, 54, 15, 55, 13, 53, 32, 33, 18, 29, 21, 3, 40, 41, 4, 42, 43, 31, 6, 46, 47, 5, 44, 45, 30, 2, 37, 38, 39]
  

• C₃H₆O₃
  Fragment probability: 1.00
  Fragment mass: 103.09630000000001
  Fragment main chain atoms: [8, 11, 14]
  Fragment all atoms: [8, 49, 50, 24, 62, 11, 52, 26, 63, 14, 54, 33]
  

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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