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

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Process a structure file

Publication files:

Formula: C₅H₁₂O₁₁P₂
Compound mass: 310.0893000000001
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₅H₈O₅
Fragment probability: 0.98
Fragment mass: 148.11370000000002
Fragment main chain atoms: [1, 3, 5, 4, 2]
Fragment all atoms: [1, 19, 20, 15, 3, 23, 6, 25, 5, 24, 8, 26, 4, 7, 2, 21, 22, 16]
C₂H₄O₂
Fragment probability: 1.00
Fragment mass: 73.0704
Fragment main chain atoms: [1, 3]
Fragment all atoms: [1, 19, 20, 15, 3, 23, 6, 25]
C₅H₈O₄
Fragment probability: 0.80
Fragment mass: 101.0805
Fragment main chain atoms: [1, 3, 5]
Fragment all atoms: [1, 19, 20, 15, 3, 23, 6, 25, 5, 24, 4, 2, 21, 22, 7, 8, 26]
C₂H₂O₂
Fragment probability: 0.95
Fragment mass: 72.0625
Fragment main chain atoms: [2, 4]
Fragment all atoms: [2, 21, 22, 16, 4, 7]
C₃H₄O₃
Fragment probability: 0.97
Fragment mass: 101.08050000000001
Fragment main chain atoms: [2, 4, 5]
Fragment all atoms: [2, 21, 22, 16, 4, 7, 5, 24, 8, 26]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
RUB	1RXO 5YG8 3A9C 3ZUH 5YFJ 4MKV 5YG5 5YFU 4HHH 9RUB 5Z49 1RCX
XBP	1RSC 4UAT 4UAU
5SP	3LQU 3OVR 5I5E
HMS	1XBX
5RP	3EXS 3GND 2VVP 4M8L 1XBY 2ISS 1PVY 4P77 3OVQ 5LNS 6MC0 3ENW 3HHE 2RIU 6MU0 4P8E 1SNN 1TKU 4EX9 1XBX 2IYP 1UJ5 1XBV

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).