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

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Process a structure file

Publication files:

Formula: C₆H₁₁N₂O₆P₁
Compound mass: 238.1347000000001
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₂H₄O₂
Fragment probability: 1.00
Fragment mass: 73.0704
Fragment main chain atoms: [2, 5]
Fragment all atoms: [2, 17, 18, 14, 5, 20, 9, 23]
C₅H₇N₁O₃
Fragment probability: 0.59
Fragment mass: 100.09570000000001
Fragment main chain atoms: [2, 5, 6]
Fragment all atoms: [2, 17, 18, 14, 5, 20, 9, 23, 6, 21, 4, 1, 16, 8, 10, 24]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
IYP	4MU4 4LOM 5ZQN 4MU3
IG2	4MU3
HSA	1GEX 1FG3 5EQ9 1UU1 5YHT
AEZ	5OSS 5OST
HSO	4V8Z 4BYX 4BYR 1KMN 2BKD 5VLC 5YHT 4V8Y 1KAE 4GYF 1H3J 3UMU 2FPU 5EQ8 3ATW 3AVZ 3AW0

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).