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

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Process a structure file

Publication files:

Formula: C₁₀H₁₄N₅O₈P₁
Compound mass: 363.2201
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₅H₈N₁O₄
Fragment probability: 1.00
Fragment mass: 146.121
Fragment main chain atoms: [5, 6, 9, 22, 3]
Fragment all atoms: [5, 29, 17, 36, 6, 30, 23, 9, 31, 15, 22, 3, 28, 1, 25, 26, 16, 35]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
2GP	4HOH 1I2E 5HOH 1GMP 1TRP 1I0X 3HOH 1BU4 1BIR 3BIR 1BVI 1DET 1I0V 5BIR 1TRQ 1FUT 1I3I 1RGL 2BIR 1G02 1I3F 2AAD 1LRA 2HOH 1CH0 1GMR 1RGE 3SYU 3DGY 1RHL 1HZ1 1HYF 1RNT 1FYS 3BU4 4BU4 1I2G 2BU4 1FZU 1I2F 5BU4
GPG	2EA1 2RNT
G2L	1XV6
G
LG

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).