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

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Process a structure file

Publication files:

Formula: C₃H₉O₅P₁
Compound mass: 156.07400000000004
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₃H₇O₂
Fragment probability: 0.75
Fragment mass: 75.08619999999999
Fragment main chain atoms: [2, 1, 3]
Fragment all atoms: [2, 12, 13, 4, 16, 1, 10, 11, 3, 14, 15, 8]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
PDI	6NUH 1KFV 2NPZ 1PJI 3EEO 1EJZ 1NNJ
G3P	1IXN 6TIM 6UTM 3QVQ 5CSS 1OF8 6UTN 1IXO 6UTO 5FF7 2Y61 3RF6 4Y7G 4XC1 6HUL 6KE5 3UWU 1DC4 2J9X 6JUH 2Y62 4XZ9 1Z82 4X9M 5XJ6 1QI1 4HG9 5EY5 3WXJ 3PL9 1Y38 4WN0 5T9B 3CEP 1FDJ 4RKU 5T9C 3EKZ 4AQ4 4NHB 4PFB 1WBJ 2TSY
1GP	5B69 4MM1 2F6X 3W00 2Y62 5WCX 3VZY 4RGQ 4XC3 2VYV 4JEJ 2Y61 4NAE 3EW5 3K42 3O07 6JO3 6DGM
GP9	4UOR 2W5R 2W5T 2W5S
HG3	5LNW

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).