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: TM9
File name: alatis_output_compound.sdf

Formula: C6H13N1O6
Compound mass: 195.1700000000001
Compound with ALATIS labels (download):

Download outputs in JSON format here.


Probabilities of the best carbohydrate fragment:

  • Fragment probability: 1.00
  • Compound probability: 1.00


List of identified carbohydrate fragments:

  • C6H11N1O6
    Fragment probability: 1.00
    Fragment mass: 195.17000000000007
    Fragment main chain atoms: [2, 3, 4, 13, 6, 1, 8, 15, 22, 16, 9, 23, 19, 12, 26]
    Fragment all atoms: [2, 3, 4, 17, 5, 18, 10, 11, 24, 25, 13, 6, 1, 14, 7, 8, 15, 22, 16, 9, 23, 19, 12, 26]



Most similar ligands:

Ligand Expo IDPDB protein complex ID
X6X5F8Y
5BR1
5KGJ
6OJB
1GN5JSD
5JSE
3GAL
GCS3VFJ
3WQW
4OLT
3WQV
4QWP
2VZS
4MFP
5W7B
3VFK
2VZV
5HWA
5KF8
6JAX
5DGR
5NNW
5GSM
4CU4
2XAD
1QGI
5GQB
4P7N
1E9L
6BPL
5KGP
4PJZ
5VNC
4ZZ8
3FXI
5W7F
3CO4
4MFL
6BPP
4Q36
5UW4
4PK0
4MFQ
6HWL
PA14CU4
5TV4
1QFG
1PBR
3FXI
5W7B
6BPL
4Y9T
1FI1
1QKC
5KGP
3V0W
1QFF
6BPP
TM94K3T

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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).