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

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Process a structure file

Publication files:

Formula: C₈H₁₇N₅O₃
Compound mass: 231.2516000000001
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₆H₈N₂O₂
Fragment probability: 0.43
Fragment mass: 173.1925
Fragment main chain atoms: [6, 5, 3, 2, 4, 12, 7]
Fragment all atoms: [6, 15, 14, 33, 5, 26, 9, 3, 22, 23, 2, 20, 21, 4, 24, 25, 12, 7]
C₃H₃N₂O₁
Fragment probability: 0.31
Fragment mass: 115.1136
Fragment main chain atoms: [1, 11, 8, 13, 7]
Fragment all atoms: [1, 17, 18, 19, 11, 8, 16, 13, 7]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
VR0	3CHE 1W9V 3CHF 1WB0 1H0I
0AR	1H0G 1W9U 1WAW
NMM	2V85 5FBJ 5DX1 5DX8 4KUK 5DXA 5TDC 6MEV 5VA6 6AVS 5DWQ 3KB7
DA2	2B2U 4A4G 4A4H 2LTO 4MZF 5TDB 7NSE 2VPG 4M5A 5VAH 2V86
3AR	1MMV 1QW4 1QW6

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).