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

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Process a structure file

Publication files:

Formula: C₁₀H₁₀O₃
Compound mass: 178.1842000000001
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: 55.0552
Fragment main chain atoms: [6, 2]
Fragment all atoms: [6, 21, 11, 2, 17]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
CIY	3P9K 4HFN 4WGG 5FXE 6HOP 6HOT
SNY	3P9I
FER	1JT2 5X14 4RGU 4PME 1GW2 6MBY 3NX2 6G21 7ATJ 5CXX 1UWC 2BJH 6HOV 1KYZ 2WTN 1GKL 3PFC 1GWT 4JB0 6ATJ 2BNJ 6HOQ 3CBG 6HOP
EUG	2QU9 3REO 1W1L 1W1J 3R5O 1W1K 1W1M 1QLU 2VAO 1DZN
H7Y	5FXD

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).