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

Submission ID: M4O
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.93

List of identified carbohydrate fragments:

• C₆H₈N₁O₆
  Fragment probability: 1.00
  Fragment mass: 176.12380000000005
  Fragment main chain atoms: [33, 30, 31, 36, 82, 46, 65, 136, 164, 133, 62, 161, 134, 63, 162]
  Fragment all atoms: [33, 30, 31, 36, 139, 40, 66, 50, 82, 46, 146, 80, 65, 136, 164, 133, 62, 161, 134, 63, 162]
  

• C₆H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 179.14750000000006
  Fragment main chain atoms: [32, 29, 26, 21, 78, 45, 64, 135, 163, 132, 61, 160, 129, 58, 157]
  Fragment all atoms: [32, 29, 26, 21, 124, 13, 117, 118, 55, 156, 78, 45, 145, 75, 64, 135, 163, 132, 61, 160, 129, 58, 157]
  

• C₇H₈N₁O₆
  Fragment probability: 1.00
  Fragment mass: 171.12720000000004
  Fragment main chain atoms: [37, 38, 49, 39, 84, 47]
  Fragment all atoms: [37, 140, 83, 38, 141, 85, 49, 7, 106, 107, 108, 71, 166, 39, 142, 41, 67, 51, 84, 47, 147, 86]
  

• C₈H₁₃N₁O₅
  Fragment probability: 1.00
  Fragment mass: 203.192
  Fragment main chain atoms: [24, 27, 34, 18, 77, 43, 19, 154, 5, 56, 53, 130, 59, 158]
  Fragment all atoms: [24, 127, 27, 34, 137, 80, 18, 123, 4, 97, 98, 99, 77, 43, 143, 81, 19, 154, 5, 100, 101, 102, 56, 53, 130, 59, 158]
  

• C₈H₁₂N₁O₆
  Fragment probability: 1.00
  Fragment mass: 218.18349999999998
  Fragment main chain atoms: [25, 28, 35, 22, 79, 44, 20, 155, 6, 54, 57, 60, 131, 159]
  Fragment all atoms: [25, 128, 28, 35, 138, 81, 22, 125, 14, 119, 120, 75, 79, 44, 144, 83, 20, 155, 6, 103, 104, 105, 54, 57, 60, 131, 159]
  

• C₆H₇O₄
  Fragment probability: 0.62
  Fragment mass: 131.1064
  Fragment main chain atoms: [12, 74, 23, 15]
  Fragment all atoms: [12, 115, 116, 11, 114, 17, 74, 23, 126, 42, 69, 68, 165, 15, 121, 122, 76]
  

• C₂H₃O₁
  Fragment probability: 0.62
  Fragment mass: 55.0552
  Fragment main chain atoms: [12, 11]
  Fragment all atoms: [12, 115, 116, 74, 11, 114]
  

• C₃H₃O₁
  Fragment probability: 0.42
  Fragment mass: 84.1161
  Fragment main chain atoms: [12, 11, 17]
  Fragment all atoms: [12, 115, 116, 74, 11, 114, 17]
  

• C₃H₄O₄
  Fragment probability: 0.85
  Fragment mass: 104.06129999999999
  Fragment main chain atoms: [15, 23, 42]
  Fragment all atoms: [15, 121, 122, 76, 23, 126, 74, 42, 69, 68, 165]
  

• C₅H₇O₄
  Fragment probability: 0.75
  Fragment mass: 143.1171
  Fragment main chain atoms: [15, 23, 74, 12, 11]
  Fragment all atoms: [15, 121, 122, 76, 23, 126, 42, 69, 68, 165, 74, 12, 115, 116, 11, 114]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 55.098099999999995
  Fragment main chain atoms: [1, 16]
  Fragment all atoms: [1, 88, 89, 90, 16]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 55.098099999999995
  Fragment main chain atoms: [2, 16]
  Fragment all atoms: [2, 91, 92, 93, 16]
  

• C₂H₃
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [3, 17]
  Fragment all atoms: [3, 94, 95, 96, 17]
  

• C₄H₅
  Fragment probability: 0.31
  Fragment mass: 69.1246
  Fragment main chain atoms: [9, 16]
  Fragment all atoms: [9, 111, 8, 109, 110, 10, 112, 113, 16]
  

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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