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

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Process a structure file

Publication files:

Formula: C₁Cl₃H₁
Compound mass: 119.37760000000002
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
MCH	3G4Q
0QE	5IAE 4EHH 4JR0 6BG4 1M72 4QUE 4QO2 4AWB 1P8J 4JR2 6BG0 1DE7 2ZKS 5I9T 5MT8 4QUI 1S4V 6BGQ 5JFT 4QU9 5PAD 5IAS 3ITN 5IBR 1FPH 4EHA 1DX5 6BGR 5IAG 1QDU 6BGS 5JMO 4EHK 5MT7 6BFO 6BGK 2ID4 1Z8G 1P9U 4QUD 3TJU 4EHL 1PJP 5IAK 2CJX 4QU5 6BH9 5LU8 3PRK 5LU9 2J31 4QUA 4QUB 4QU8 4QTY 5IAR 4QTX 4QUH 4QU0 4QUG 4AW9 6BG1 4JR1 5IAJ 4QO0 6BFK 1PAD 6BFJ 1DLK 1PPG 1EKB 2CJY 3I74 5OBT 6BFL 5IAN 6RFK 4AWA 6BDV 5IAB 2WUC 4QUJ 6BZ9 1CVW 5IBC 4QUL 2J32 3PD0 3PCX 4EHN 1HNE 5I9B 2DKO 2J33 2RDL 5IBP 4EHD 2PUQ 2J30 3PD1 4EHF 6BHA 4QNZ
TCV	4UR0
MCE
8FH	5N12

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).