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: 4PF
File name: alatis_output_compound.sdf

Formula: C9H21N1O3
Compound mass: 191.26710000000014
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

  • Fragment probability: 0.83
  • Compound probability: 1.00

List of identified carbohydrate fragments:

  • C8H16N1O3
    Fragment probability: 0.65
    Fragment mass: 161.19830000000005
    Fragment main chain atoms: [4, 5, 13, 9, 7, 12, 6]
    Fragment all atoms: [4, 23, 24, 11, 5, 25, 26, 13, 9, 32, 2, 17, 18, 19, 7, 29, 30, 12, 6, 27, 28, 8, 31, 1, 14, 15, 16, 10]

  • C5H10O3
    Fragment probability: 0.80
    Fragment mass: 118.1307
    Fragment main chain atoms: [4, 5, 13, 9, 7]
    Fragment all atoms: [4, 23, 24, 11, 5, 25, 26, 13, 9, 32, 2, 17, 18, 19, 7, 29, 30, 12]

  • C3H7O2
    Fragment probability: 0.75
    Fragment mass: 75.0862
    Fragment main chain atoms: [4, 11, 3]
    Fragment all atoms: [4, 23, 24, 5, 25, 26, 13, 11, 3, 20, 21, 22]

  • C4H8N1O1
    Fragment probability: 0.56
    Fragment mass: 102.11149999999999
    Fragment main chain atoms: [6, 12, 7]
    Fragment all atoms: [6, 27, 28, 8, 31, 1, 14, 15, 16, 10, 12, 7, 29, 30]

  • C3H6N1O1
    Fragment probability: 0.57
    Fragment mass: 74.1014
    Fragment main chain atoms: [6, 8, 1]
    Fragment all atoms: [6, 27, 28, 12, 8, 31, 10, 1, 14, 15, 16]

  • C6H12N1O2
    Fragment probability: 0.62
    Fragment mass: 117.1459
    Fragment main chain atoms: [6, 12, 7, 9, 2]
    Fragment all atoms: [6, 27, 28, 8, 31, 1, 14, 15, 16, 10, 12, 7, 29, 30, 9, 32, 13, 2, 17, 18, 19]

  • C9H19N1O3
    Fragment probability: 0.61
    Fragment mass: 176.23270000000005
    Fragment main chain atoms: [6, 12, 7, 9, 13, 5, 4, 11, 3]
    Fragment all atoms: [6, 27, 28, 8, 31, 1, 14, 15, 16, 10, 12, 7, 29, 30, 9, 32, 2, 17, 18, 19, 13, 5, 25, 26, 4, 23, 24, 11, 3, 20, 21, 22]

  • C3H6O2
    Fragment probability: 0.83
    Fragment mass: 74.0783
    Fragment main chain atoms: [7, 9, 2]
    Fragment all atoms: [7, 29, 30, 12, 9, 32, 13, 2, 17, 18, 19]

  • C6H13O3
    Fragment probability: 0.71
    Fragment mass: 133.16509999999997
    Fragment main chain atoms: [7, 9, 13, 5, 4, 11, 3]
    Fragment all atoms: [7, 29, 30, 12, 9, 32, 2, 17, 18, 19, 13, 5, 25, 26, 4, 23, 24, 11, 3, 20, 21, 22]


Most similar ligands:

Ligand Expo IDPDB protein complex ID
JEF3GWO
1NGX
5D75
5OSW
3HFR
6A9T
6N5X
5HOY
2W3X
5HOX
4D59
5FV8
3U91
4MQW
4PF4ZL4
2NV4OXN
4OXK
5LU3
EMN3KT0
ZPG2H2I
3Q6I
3V1U
4FW8
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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).