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

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Process a structure file

Publication files:

Formula: C₁₀H₁₀O₂S₂
Compound mass: 226.31480000000008
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₂H₂O₁
Fragment probability: 0.50
Fragment mass: 49.0507
Fragment main chain atoms: [6, 9]
Fragment all atoms: [6, 22, 9, 12, 24]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
6L6	5JLG
STL	2YDX 5U90 1CGZ 5BTR 2L98 1SG0 4HDA 4QER 1U0W 5J54 1DVS 5NZL 1Z1F 3MNQ 4JAZ 3FTS 3CKL 4QOH 4QOJ 4PP6 2JIZ 4DPN 4Q93 5CR1
PIT	5U97 4HD8 2JJ1
XOS	5U4B
EZE	6GIC

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).