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: SGN
File name: alatis_output_compound.sdf

Formula: C6H13N1O11S2
Compound mass: 339.29700000000014
Compound with ALATIS labels (download):

Download outputs in JSON format here.


Probabilities of the best carbohydrate fragment:

  • Fragment probability: 1.00
  • Compound probability: 0.60


List of identified carbohydrate fragments:

  • C6H10N1O5
    Fragment probability: 1.00
    Fragment mass: 177.15480000000005
    Fragment main chain atoms: [18, 6, 3, 5, 4, 2, 10, 27, 31, 9, 26, 30, 8, 25, 29]
    Fragment all atoms: [18, 6, 3, 24, 7, 5, 4, 2, 23, 1, 21, 22, 17, 10, 27, 31, 9, 26, 30, 8, 25, 29]



Most similar ligands:

Ligand Expo IDPDB protein complex ID
YJM5G6U
5KV5E9C
SGN3IRK
3IRL
3IRI
4C4N
3IRJ
5UE5
1E0O
2LVZ
5UE2
4RDA
5D65
1RID
2AXM
1ZA4
1GMO
1AXM
1QQP
4AK2
6R0X
2HYV
6E32
1T8U
1HPN
3INA
5DNF
1GMN
1ZBA
4PXQ
6E34
2HYU
4DY0
6E39
1BFC
3UAN
2BRS
3OJV
5E9B
1XT3
1G5N
3QMK
1XMN
6E30
1FQ9
1BFB
2WNU
5E9C
3UD9
3B9F
2VRA
5BUO
5G2T
3DY0
3ILR
6E2Z
5G2V
3MKP
4OEF
6E2X
LVZ2LVZ
SUS3INA
4OEG
3UDA

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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).