Cheminformatics Tool for Probabilistic Identification of Carbohydrates
(CTPIC)
v 1.1 (Spring 2020)

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Process a structure file

Publication files:

Formula: C₁₃H₁₈N₄O₃S₂
Compound mass: 342.4363000000001
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
ARZ	3MHC
AZM	5JN8 4LU3 4YGF 6IM3 6QEB 3HS4 3V2J 2H4N 4UOV 3CZV 3W6H 3ML5 4G7A 4XIW 1YDD 3V2M 1DMY 3IAI 4G0C 1AZM 1YDB 1RJ6 6MWJ 1JD0 3DC3 5NEK 4X5S 2XTK 1ZSB 3UCJ 4K0S 2UY4 1YDA
1GO	4IWZ
1SA	5TUO 2HNC
2DN	4MUH

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

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.

For any question or concern please contact Hesam Dashti (hdashti@bwh.harvard.edu).