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: LGC
File name: alatis_output_compound.sdf

Formula: C6H10O6
Compound mass: 178.13960000000006
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:

  • C6H10O6
    Fragment probability: 1.00
    Fragment mass: 178.13960000000006
    Fragment main chain atoms: [3, 4, 5, 6, 12, 2, 8, 16, 20, 9, 17, 21, 10, 18, 22]
    Fragment all atoms: [3, 4, 5, 6, 11, 12, 2, 15, 1, 13, 14, 7, 19, 8, 16, 20, 9, 17, 21, 10, 18, 22]



Most similar ligands:

Ligand Expo IDPDB protein complex ID
8S05YAP
LGC5XXM
1E6X
2E40
2W39
4ZLG
3AZZ
3VIF
4ZOB
2VWG
3EQO
4YNU
1493CZJ
3I3B
3T0D
3T09
3T2Q
1JZ5
3MV0
3VDB
GCB6BYX
6BYT
6D41
6D50
15L3RFV

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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).