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

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Process a structure file

Publication files:

Formula: C₉H₉I₁O₂S₁
Compound mass: 308.13570000000004
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
ISA	1ALW 1NX3
IOY	5F1W 1XBU
PHI	4NW8 4P4X 3R3K 5F1T 4WC8 4P4Z 4DZL 5V65 5EOJ 5KIO 3R4H 1TF9 5E5T 4NTP 1ORW 4X0S 4P4W 4JIJ 5W0J 5V63 4P4V 4H8G 4DZN 5VF1 4P4Y 5HOW 5VTE 6NEP 1NLU 4DZM 1GA1 5HPP 5E5Y 6CG3 4H8F 4Q8D 3RA3 1GA4 6EQL 1CZI 5KIM 5V64 1T6H
BTP
HJY	6E00

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).