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: FED
File name: alatis_output_compound.sdf

Formula: C27H35N9O16P2
Compound mass: 803.5636999999986
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 1.00
  • Compound probability: 0.43

List of identified carbohydrate fragments:

  • C5H8N1O4
    Fragment probability: 1.00
    Fragment mass: 146.121
    Fragment main chain atoms: [19, 20, 23, 51, 16]
    Fragment all atoms: [19, 75, 40, 85, 20, 76, 41, 86, 23, 77, 36, 51, 16, 73, 7, 67, 68, 50]

  • C2H4O3
    Fragment probability: 0.97
    Fragment mass: 263.0561
    Fragment main chain atoms: [6, 49, 53, 52, 54, 50, 7]
    Fragment all atoms: [6, 65, 66, 49, 53, 52, 54, 50, 7, 67, 68]

  • C5H10N1O4
    Fragment probability: 0.82
    Fragment mass: 131.1295
    Fragment main chain atoms: [6, 15, 18, 14]
    Fragment all atoms: [6, 65, 66, 49, 15, 72, 38, 83, 18, 74, 39, 84, 14, 71, 5, 63, 64, 35, 37, 82]

  • C3H6O3
    Fragment probability: 1.00
    Fragment mass: 103.09630000000001
    Fragment main chain atoms: [6, 15, 18]
    Fragment all atoms: [6, 65, 66, 49, 15, 72, 38, 83, 18, 74, 39, 84]

  • C6H12N1O6
    Fragment probability: 0.92
    Fragment mass: 334.1338
    Fragment main chain atoms: [7, 50, 54, 52, 53, 49, 6, 15, 18, 14]
    Fragment all atoms: [7, 67, 68, 50, 54, 52, 53, 49, 6, 65, 66, 15, 72, 38, 83, 18, 74, 39, 84, 14, 71, 5, 63, 64, 35, 37, 82]

  • C3H6O4
    Fragment probability: 0.97
    Fragment mass: 276.0747
    Fragment main chain atoms: [7, 50, 54, 52, 53, 49, 6, 15]
    Fragment all atoms: [7, 67, 68, 50, 54, 52, 53, 49, 6, 65, 66, 15, 72, 38, 83]

  • C4H8O5
    Fragment probability: 0.98
    Fragment mass: 306.1006
    Fragment main chain atoms: [7, 50, 54, 52, 53, 49, 6, 15, 18]
    Fragment all atoms: [7, 67, 68, 50, 54, 52, 53, 49, 6, 65, 66, 15, 72, 38, 83, 18, 74, 39, 84]

  • C5H10N1O3
    Fragment probability: 0.73
    Fragment mass: 84.0963
    Fragment main chain atoms: [14, 18]
    Fragment all atoms: [14, 71, 5, 63, 64, 35, 37, 82, 18, 74, 15, 72, 6, 65, 66, 38, 83, 39, 84]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
FED4H7U
FA82XCG
2XFO
2XFU
KXM6NR5
SFD2FJB
2FJD
4U2L
3LSM
2VFV
D524UVC
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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).