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

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Process a structure file

Publication files:

Formula: C₅H₁₂O₇P₂S₁
Compound mass: 278.1567000000001
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₂H₃O₁
Fragment probability: 0.62
Fragment mass: 55.0552
Fragment main chain atoms: [3, 2]
Fragment all atoms: [3, 20, 21, 11, 2, 19]
C₂H₃
Fragment probability: 0.38
Fragment mass: 54.090199999999996
Fragment main chain atoms: [1, 5]
Fragment all atoms: [1, 16, 17, 18, 5]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
10G	4H4E 3ZGN
DMA	3OYR 3Q1O 3P41 3PDE 1UBY 2ZRX 3B06 4GP2 5XK9 5YNT 6QLG 5YNU 4TQ4 3KEF 5XK7 2ZRZ 4GP1 3EPL 2ICK 3QQV 1YHL 3Q2Q
H6P	3SZL 3T0G 4S23 4K55 4S39 6J0K 3T0F 6J0G 3SZO 3SZU 5ZXK
10E	3ZGL 4H4D
10D	4H4C

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).