Logo Cheminformatics Tool for Probabilistic Identification of Carbohydrates
(CTPIC)
v 1.1 (Spring 2020)
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Process a structure file
Publication files:

Submission ID: Y02
File name: alatis_output_compound.sdf

Formula: C23H37N1O6
Compound mass: 423.5415
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.81
  • Compound probability: 0.70

List of identified carbohydrate fragments:

  • C7H11N1O4
    Fragment probability: 0.63
    Fragment mass: 161.15540000000001
    Fragment main chain atoms: [11, 10, 24, 22, 21, 29, 7]
    Fragment all atoms: [11, 56, 57, 30, 10, 54, 55, 24, 22, 28, 21, 63, 19, 62, 18, 61, 27, 67, 29, 7, 49, 50, 51]

  • C9H13N1O6
    Fragment probability: 0.66
    Fragment mass: 202.18410000000006
    Fragment main chain atoms: [11, 10, 24, 22, 21, 19, 18, 17]
    Fragment all atoms: [11, 56, 57, 30, 10, 54, 55, 24, 22, 28, 21, 63, 29, 19, 62, 27, 67, 18, 61, 26, 66, 17, 60, 8, 52, 9, 53, 25, 65]

  • C8H12N1O6
    Fragment probability: 0.71
    Fragment mass: 189.16550000000004
    Fragment main chain atoms: [11, 10, 24, 22, 21, 19, 18]
    Fragment all atoms: [11, 56, 57, 30, 10, 54, 55, 24, 22, 28, 21, 63, 29, 19, 62, 27, 67, 18, 61, 17, 60, 8, 52, 25, 65, 26, 66]

  • C7H10N1O5
    Fragment probability: 0.67
    Fragment mass: 159.1396
    Fragment main chain atoms: [11, 10, 24, 22, 21, 19]
    Fragment all atoms: [11, 56, 57, 30, 10, 54, 55, 24, 22, 28, 21, 63, 29, 19, 62, 18, 61, 17, 60, 26, 66, 27, 67]

  • C4H5N1O3
    Fragment probability: 0.61
    Fragment mass: 130.1216
    Fragment main chain atoms: [11, 10, 24, 22, 21]
    Fragment all atoms: [11, 56, 57, 30, 10, 54, 55, 24, 22, 28, 21, 63, 29]

  • C3H4N1O2
    Fragment probability: 0.57
    Fragment mass: 100.0957
    Fragment main chain atoms: [11, 10, 24, 22]
    Fragment all atoms: [11, 56, 57, 30, 10, 54, 55, 24, 22, 28]

  • C13H22N1O6
    Fragment probability: 0.63
    Fragment mass: 244.22070000000008
    Fragment main chain atoms: [11, 10, 24, 22, 21, 19, 18, 17, 8, 9]
    Fragment all atoms: [11, 56, 57, 30, 10, 54, 55, 24, 22, 28, 21, 63, 29, 19, 62, 27, 67, 18, 61, 26, 66, 17, 60, 25, 65, 8, 52, 9, 53, 23, 4, 5, 6, 40, 41, 42, 43, 44, 45, 46, 47, 48]

  • C2H3
    Fragment probability: 0.38
    Fragment mass: 70.13250000000001
    Fragment main chain atoms: [4, 23]
    Fragment all atoms: [4, 40, 41, 42, 23]

  • C2H3
    Fragment probability: 0.38
    Fragment mass: 70.13250000000001
    Fragment main chain atoms: [5, 23]
    Fragment all atoms: [5, 43, 44, 45, 23]

  • C2H3
    Fragment probability: 0.38
    Fragment mass: 70.13250000000001
    Fragment main chain atoms: [6, 23]
    Fragment all atoms: [6, 46, 47, 48, 23]

  • C8H12N1O5
    Fragment probability: 0.65
    Fragment mass: 158.1515
    Fragment main chain atoms: [7, 29, 21, 19, 18, 17]
    Fragment all atoms: [7, 49, 50, 51, 29, 21, 63, 22, 28, 24, 19, 62, 27, 67, 18, 61, 26, 66, 17, 60, 8, 52, 9, 53, 25, 65]

  • C7H11N1O5
    Fragment probability: 0.70
    Fragment mass: 145.13290000000003
    Fragment main chain atoms: [7, 29, 21, 19, 18]
    Fragment all atoms: [7, 49, 50, 51, 29, 21, 63, 22, 28, 24, 19, 62, 27, 67, 18, 61, 17, 60, 8, 52, 25, 65, 26, 66]

  • C6H9N1O4
    Fragment probability: 0.65
    Fragment mass: 115.10700000000001
    Fragment main chain atoms: [7, 29, 21, 19]
    Fragment all atoms: [7, 49, 50, 51, 29, 21, 63, 22, 28, 24, 19, 62, 18, 61, 17, 60, 26, 66, 27, 67]

  • C3H4N1O2
    Fragment probability: 0.57
    Fragment mass: 85.08109999999999
    Fragment main chain atoms: [7, 29, 21]
    Fragment all atoms: [7, 49, 50, 51, 29, 21, 63, 22, 28, 24]

  • C5H7N1O3
    Fragment probability: 0.59
    Fragment mass: 102.0884
    Fragment main chain atoms: [7, 29, 21, 22]
    Fragment all atoms: [7, 49, 50, 51, 29, 21, 63, 19, 62, 18, 61, 27, 67, 22, 28, 24]

  • C12H21N1O5
    Fragment probability: 0.62
    Fragment mass: 200.18810000000002
    Fragment main chain atoms: [7, 29, 21, 19, 18, 17, 8, 9]
    Fragment all atoms: [7, 49, 50, 51, 29, 21, 63, 22, 28, 24, 19, 62, 27, 67, 18, 61, 26, 66, 17, 60, 25, 65, 8, 52, 9, 53, 23, 4, 5, 6, 40, 41, 42, 43, 44, 45, 46, 47, 48]

  • C7H9N1O5
    Fragment probability: 0.63
    Fragment mass: 127.11770000000001
    Fragment main chain atoms: [17, 18, 19, 21]
    Fragment all atoms: [17, 60, 8, 52, 9, 53, 25, 65, 18, 61, 26, 66, 19, 62, 27, 67, 21, 63, 22, 28, 24, 29]

  • C7H13O1
    Fragment probability: 0.54
    Fragment mass: 81.09240000000001
    Fragment main chain atoms: [17, 8, 9]
    Fragment all atoms: [17, 60, 25, 65, 8, 52, 9, 53, 23, 4, 5, 6, 40, 41, 42, 43, 44, 45, 46, 47, 48]

  • C4H7O3
    Fragment probability: 0.81
    Fragment mass: 85.0811
    Fragment main chain atoms: [18, 19]
    Fragment all atoms: [18, 61, 17, 60, 8, 52, 25, 65, 26, 66, 19, 62, 27, 67]

  • C6H8N1O5
    Fragment probability: 0.69
    Fragment mass: 114.0991
    Fragment main chain atoms: [18, 19, 21]
    Fragment all atoms: [18, 61, 17, 60, 8, 52, 25, 65, 26, 66, 19, 62, 27, 67, 21, 63, 22, 28, 24, 29]

  • C8H15O2
    Fragment probability: 0.59
    Fragment mass: 111.11830000000002
    Fragment main chain atoms: [18, 17, 8, 9]
    Fragment all atoms: [18, 61, 26, 66, 17, 60, 25, 65, 8, 52, 9, 53, 23, 4, 5, 6, 40, 41, 42, 43, 44, 45, 46, 47, 48]

  • C5H6N1O4
    Fragment probability: 0.64
    Fragment mass: 84.0732
    Fragment main chain atoms: [19, 21]
    Fragment all atoms: [19, 62, 18, 61, 17, 60, 26, 66, 27, 67, 21, 63, 22, 28, 24, 29]

  • C9H17O3
    Fragment probability: 0.64
    Fragment mass: 140.1363
    Fragment main chain atoms: [19, 18, 17, 8, 9]
    Fragment all atoms: [19, 62, 27, 67, 18, 61, 26, 66, 17, 60, 25, 65, 8, 52, 9, 53, 23, 4, 5, 6, 40, 41, 42, 43, 44, 45, 46, 47, 48]

  • C2H1N1O2
    Fragment probability: 0.74
    Fragment mass: 71.0546
    Fragment main chain atoms: [21, 22]
    Fragment all atoms: [21, 63, 29, 22, 28, 24]

  • C11H18N1O5
    Fragment probability: 0.61
    Fragment mass: 169.15430000000003
    Fragment main chain atoms: [21, 19, 18, 17, 8, 9]
    Fragment all atoms: [21, 63, 22, 28, 24, 29, 19, 62, 27, 67, 18, 61, 26, 66, 17, 60, 25, 65, 8, 52, 9, 53, 23, 4, 5, 6, 40, 41, 42, 43, 44, 45, 46, 47, 48]

  • C8H9N1O5
    Fragment probability: 0.56
    Fragment mass: 214.25750000000002
    Fragment main chain atoms: [21, 19, 18, 17, 8, 9, 23]
    Fragment all atoms: [21, 63, 22, 28, 24, 29, 19, 62, 27, 67, 18, 61, 26, 66, 17, 60, 25, 65, 8, 52, 9, 53, 23]

  • C8H14O1
    Fragment probability: 0.50
    Fragment mass: 68.0738
    Fragment main chain atoms: [8, 9]
    Fragment all atoms: [8, 52, 17, 60, 18, 61, 25, 65, 9, 53, 23, 4, 5, 6, 40, 41, 42, 43, 44, 45, 46, 47, 48]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
Y023PKA
Y083PKC
4FLJ
Y103PKD
4FLK
3PKE
Y164FLI
3PKB
TDE1QZY
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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

Disclaimer:

  • The custom source code, developed using Python3 in the Linux environment. This work is copyrighted under the terms of GPL, and the results are released under CC0 1.0 Universal of the Open Science Framework. The web-service and the source codes are provided on an “as is” basis without warranty of any kind, either expressed or implied. Any usage of the web-server, or modification and application of the source codes are free for academic use when CTPIC publications are cited.
  • The NetwrokX library is used in the CTPIC source codes.
  • The Open Babel software package is used in the CTPIC source codes.

Contact:

For any question or concern please contact Hesam Dashti (hdashti@bwh.harvard.edu).