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

Submission ID: J7Z
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 1.00

List of identified carbohydrate fragments:

• C₆H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [51, 49, 47, 43, 68, 52, 62, 139, 148, 60, 137, 146, 58, 135, 144]
  Fragment all atoms: [51, 49, 47, 43, 133, 40, 129, 130, 65, 68, 52, 140, 64, 62, 139, 148, 60, 137, 146, 58, 135, 144]
  

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [50, 48, 46, 42, 67, 53, 61, 138, 147, 59, 136, 145, 57, 134, 143]
  Fragment all atoms: [50, 48, 46, 42, 132, 37, 123, 124, 54, 142, 67, 53, 141, 65, 61, 138, 147, 59, 136, 145, 57, 134, 143]
  

• C₃H₅O₃
  Fragment probability: 0.98
  Fragment mass: 89.06979999999999
  Fragment main chain atoms: [38, 41, 39]
  Fragment all atoms: [38, 125, 126, 63, 41, 131, 66, 39, 127, 128, 64]
  

• C₄H₆O₂
  Fragment probability: 0.62
  Fragment mass: 85.08109999999999
  Fragment main chain atoms: [38, 63, 44]
  Fragment all atoms: [38, 125, 126, 63, 44, 35, 119, 120, 33, 116, 117, 55]
  

• C₆H₈O₄
  Fragment probability: 0.67
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [38, 41, 66, 45]
  Fragment all atoms: [38, 125, 126, 63, 41, 131, 39, 127, 128, 64, 66, 45, 36, 121, 122, 34, 118, 56]
  

• C₆H₉O₄
  Fragment probability: 0.71
  Fragment mass: 115.10699999999999
  Fragment main chain atoms: [39, 41, 38, 63, 44]
  Fragment all atoms: [39, 127, 128, 64, 41, 131, 66, 38, 125, 126, 63, 44, 35, 119, 120, 33, 116, 117, 55]
  

• C₉H₁₂O₅
  Fragment probability: 0.61
  Fragment mass: 141.1442
  Fragment main chain atoms: [44, 63, 38, 41, 66, 45]
  Fragment all atoms: [44, 35, 119, 120, 33, 116, 117, 55, 63, 38, 125, 126, 41, 131, 39, 127, 128, 64, 66, 45, 36, 121, 122, 34, 118, 56]
  

• C₃H₃O₂
  Fragment probability: 0.58
  Fragment mass: 84.07320000000001
  Fragment main chain atoms: [45, 36, 34]
  Fragment all atoms: [45, 56, 66, 36, 121, 122, 34, 118]
  

• C₆H₁₀
  Fragment probability: 0.42
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [5, 7]
  Fragment all atoms: [5, 79, 3, 75, 76, 1, 69, 70, 71, 7, 81, 9, 83, 84, 11, 87]
  

• C₆H₁₀
  Fragment probability: 0.42
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [6, 8]
  Fragment all atoms: [6, 80, 4, 77, 78, 2, 72, 73, 74, 8, 82, 10, 85, 86, 12, 88]
  

• C₆H₈
  Fragment probability: 0.33
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [11, 13]
  Fragment all atoms: [11, 87, 9, 83, 84, 7, 81, 13, 89, 15, 91, 92, 17, 95]
  

• C₆H₈
  Fragment probability: 0.33
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [12, 14]
  Fragment all atoms: [12, 88, 10, 85, 86, 8, 82, 14, 90, 16, 93, 94, 18, 96]
  

• C₆H₈
  Fragment probability: 0.33
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [17, 19]
  Fragment all atoms: [17, 95, 15, 91, 92, 13, 89, 19, 97, 20, 98, 99, 22, 101]
  

• C₆H₈
  Fragment probability: 0.33
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [18, 21]
  Fragment all atoms: [18, 96, 16, 93, 94, 14, 90, 21, 100, 24, 103, 104, 26, 107]
  

• C₆H₈
  Fragment probability: 0.33
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [22, 23]
  Fragment all atoms: [22, 101, 20, 98, 99, 19, 97, 23, 102, 25, 105, 106, 27, 108]
  

• C₆H₈
  Fragment probability: 0.33
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [26, 28]
  Fragment all atoms: [26, 107, 24, 103, 104, 21, 100, 28, 109, 30, 111, 112, 32, 115]
  

• C₆H₉
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [27, 29]
  Fragment all atoms: [27, 108, 25, 105, 106, 23, 102, 29, 110, 31, 113, 114, 33, 116, 117]
  

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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