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

Submission ID: JSG
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 1.00
• Compound probability: 0.57

List of identified carbohydrate fragments:

• C₇H₁₀O₆
  Fragment probability: 1.00
  Fragment mass: 176.12380000000007
  Fragment main chain atoms: [110, 120, 122, 113, 186, 127, 391, 159, 430]
  Fragment all atoms: [110, 120, 401, 189, 122, 403, 195, 113, 394, 89, 376, 77, 359, 360, 143, 420, 186, 127, 408, 188, 391, 159, 430]
  

• C₇H₁₁O₆
  Fragment probability: 1.00
  Fragment mass: 177.13170000000005
  Fragment main chain atoms: [109, 107, 121, 114, 187, 126, 158, 390, 429, 388, 156, 427]
  Fragment all atoms: [109, 107, 121, 402, 194, 114, 395, 91, 378, 79, 363, 364, 145, 422, 187, 126, 407, 189, 158, 390, 429, 388, 156, 427]
  

• C₇H₁₂O₆
  Fragment probability: 1.00
  Fragment mass: 178.13960000000006
  Fragment main chain atoms: [108, 105, 106, 111, 185, 125, 389, 157, 428, 154, 386, 425, 387, 155, 426]
  Fragment all atoms: [108, 105, 106, 111, 392, 87, 374, 75, 355, 356, 141, 418, 185, 125, 406, 176, 389, 157, 428, 154, 386, 425, 387, 155, 426]
  

• C₁₀H₁₃N₁O₇
  Fragment probability: 1.00
  Fragment mass: 245.18570000000003
  Fragment main chain atoms: [117, 94, 182, 123, 102, 119, 96, 410, 71, 147, 133]
  Fragment all atoms: [117, 398, 193, 94, 381, 81, 367, 368, 178, 182, 123, 404, 177, 102, 383, 119, 400, 184, 96, 410, 71, 347, 348, 84, 371, 65, 335, 336, 179, 147, 133]
  

• C₈H₁₀O₇
  Fragment probability: 1.00
  Fragment mass: 188.1345
  Fragment main chain atoms: [74, 92, 116, 115, 192, 130]
  Fragment all atoms: [74, 353, 354, 92, 379, 190, 116, 397, 188, 115, 396, 90, 377, 78, 361, 362, 144, 421, 192, 130, 128, 160, 161, 431, 178]
  

• C₈H₁₂O₇
  Fragment probability: 1.00
  Fragment mass: 190.15030000000004
  Fragment main chain atoms: [73, 86, 103, 112, 191, 131, 373, 140, 417, 152, 384, 423]
  Fragment all atoms: [73, 351, 352, 86, 103, 112, 393, 88, 375, 76, 357, 358, 142, 419, 191, 131, 129, 162, 163, 432, 190, 373, 140, 417, 152, 384, 423]
  

• C₁₀H₁₅N₁O₇
  Fragment probability: 1.00
  Fragment mass: 247.2015
  Fragment main chain atoms: [104, 118, 101, 124, 181, 93, 95, 409, 69, 146, 132, 385, 153, 424]
  Fragment all atoms: [104, 118, 399, 183, 101, 382, 124, 405, 196, 181, 93, 380, 80, 365, 366, 177, 95, 409, 69, 343, 344, 82, 369, 63, 331, 332, 138, 415, 146, 132, 385, 153, 424]
  

• C₂H₅O₂
  Fragment probability: 0.97
  Fragment mass: 73.07039999999999
  Fragment main chain atoms: [75, 87]
  Fragment all atoms: [75, 355, 356, 134, 411, 87, 374, 141, 418]
  

• C₂H₅O₂
  Fragment probability: 0.97
  Fragment mass: 73.07039999999999
  Fragment main chain atoms: [76, 88]
  Fragment all atoms: [76, 357, 358, 135, 412, 88, 375, 142, 419]
  

• C₂H₅O₂
  Fragment probability: 0.97
  Fragment mass: 73.07039999999999
  Fragment main chain atoms: [77, 89]
  Fragment all atoms: [77, 359, 360, 136, 413, 89, 376, 143, 420]
  

• C₂H₅O₂
  Fragment probability: 0.97
  Fragment mass: 73.07039999999999
  Fragment main chain atoms: [78, 90]
  Fragment all atoms: [78, 361, 362, 137, 414, 90, 377, 144, 421]
  

• C₂H₄O₂
  Fragment probability: 1.00
  Fragment mass: 72.0625
  Fragment main chain atoms: [79, 91]
  Fragment all atoms: [79, 363, 364, 176, 91, 378, 145, 422]
  

• C₈H₁₁O₄
  Fragment probability: 0.59
  Fragment mass: 127.11769999999999
  Fragment main chain atoms: [98, 180, 85, 72, 100]
  Fragment all atoms: [98, 68, 341, 342, 62, 329, 330, 149, 180, 85, 372, 66, 337, 338, 60, 325, 326, 72, 349, 350, 100, 151, 184]
  

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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