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: IDY
File name: alatis_output_compound.sdf

Formula: C7H12O10S1
Compound mass: 288.2287000000001
Compound with ALATIS labels (download):

Download outputs in JSON format here.


Probabilities of the best carbohydrate fragment:

  • Fragment probability: 1.00
  • Compound probability: 0.72


List of identified carbohydrate fragments:

  • C6H8O7
    Fragment probability: 1.00
    Fragment mass: 192.12320000000005
    Fragment main chain atoms: [5, 3, 2, 4, 16, 7, 9, 23, 28, 8, 22, 27]
    Fragment all atoms: [5, 25, 17, 3, 2, 4, 24, 6, 10, 11, 29, 16, 7, 26, 15, 9, 23, 28, 8, 22, 27]



Most similar ligands:

Ligand Expo IDPDB protein complex ID
IDY4OEF
4OEG
3UD7
4OEE
3UD9
3UD8
3UDA
IDX1QQP
2SI
IDS3IRK
1RID
3IRL
5UE5
2LVZ
3IRJ
6E2X
3OJV
1QQP
3OFL
4C4N
5W1X
4RDA
1HPN
3IRI
3OAE
3INA
5UE2
3QMK
5W1O
1GMO
1AXM
3UAN
2ERM
3B9F
1T8U
4PXQ
6E30
4DY0
4AK2
1E0O
1XT3
1GMN
1G5N
6E34
6E2Z
6R0X
1XMN
6E32
5BUO
3MKP
1ZBA
3DY0
5D65
1BFB
2HYU
5T05
2AXM
2HYV
5T0A
1BFC
6E39
5DNF
1FQ9
2VRA
IDU2BRS
2WNU
1FQ9

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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).