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

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Process a structure file

Publication files:

Formula: C₁₂H₁₇N₃O₆S₁
Compound mass: 331.3442000000001
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
DDD	2PFG
GSM	2AB6 6GMO
LEE	1GSS
GTX	1Q4J 3L0H 9GSS 1TU8 2C3Q 3F6D 2C80 1K3Y 3RPN 1GWC 2OA7 5KEJ 1PGT 2R6K 1BH5 1GSU 1M9A 3KTL 4GSS 1PN9 4JCZ 4JC7 2GLR 1YDK 1VF2 2AAW 6F4K 2IMK 1AGS 4JRZ 17GS 1GNW 4NTF 2R3X 1K0A 3G7J 1K3L 2J9H 3F63
GVX	5JCW 5JCU 6HPE

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).