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

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Process a structure file

Publication files:

Formula: C₂₂H₃₁N₁O₅S₁
Compound mass: 421.549
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
LAR	1RDW 1SQK 4H0X 2A5X 1RFQ 1LCU 4H0Y 2Q1N 5NBN 3SJH 4GY2 1ESV 2Q31 4H03 1IJJ 4H0V 4H0T 3BUZ
LAB	3MN5 2V51 2YJE 6GVC 5ZZA 4B1Y 2V52 4B1U 4B1V 2YJF 5ZZB 4V0U 5YEE 4B1X 4B1W 2Q0U
EF4	5BQA
MVI	3SSN 4X81 4X7W
RAD	1NSG 2FAP

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).