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

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Process a structure file

Publication files:

Formula: C₇H₁₂O₄
Compound mass: 160.16730000000007
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₇H₁₂O₄
Fragment probability: 1.00
Fragment mass: 176.16670000000005
Fragment main chain atoms: [3, 5, 6, 7, 4, 1]
Fragment all atoms: [3, 16, 2, 14, 15, 8, 21, 5, 18, 9, 22, 6, 19, 10, 23, 7, 20, 11, 4, 17, 1, 12, 13]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
BO0	6FWL
OPG	6CGT
51C	5CGB
88Q	4AIZ
L2P	2ZZL 5H2H 5H2M 4QRY 6GAB 3QDC 1X0I 6GA4 5H2I 4MD2 6GA9 5B6X 3A7K 6GAD 6GA3 6GA5 5H2J 4MD1 6GA2 2Z55 6GAA 6GAI 6GAE 6GA1 6GA6 2ZFE 6GAG 5B6V 5H2O 5ZIN 6GAH 1X0S 3VI0 5ZIM 3QAP 3VHZ 4FBZ 1DZE 6GA7 5B6Z 1QM8 5H2K 5H2L 1X0K 5H2P 1IXF 1IW9 5B6W 5H2N 2EI4 6GA8 6GAC 6GAF 5ZIL 5B6Y 1UCQ 3WQJ 1IW6

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).