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

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Process a structure file

Publication files:

Formula: C₆H₁₃O₁₀P₁
Compound mass: 276.1347000000001
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₆H₁₁O₇
Fragment probability: 0.95
Fragment mass: 195.14690000000007
Fragment main chain atoms: [1, 2, 3, 4, 5, 6]
Fragment all atoms: [1, 18, 19, 16, 2, 20, 7, 24, 3, 21, 8, 25, 4, 22, 9, 26, 5, 23, 10, 27, 6, 12, 11, 28]
C₄H₈O₄
Fragment probability: 1.00
Fragment mass: 133.12220000000002
Fragment main chain atoms: [1, 2, 3, 4]
Fragment all atoms: [1, 18, 19, 16, 2, 20, 7, 24, 3, 21, 8, 25, 4, 22, 9, 26]
C₆H₁₁O₆
Fragment probability: 0.99
Fragment mass: 148.11370000000002
Fragment main chain atoms: [6, 5, 4, 3]
Fragment all atoms: [6, 12, 11, 28, 5, 23, 10, 27, 4, 22, 9, 26, 3, 21, 2, 20, 1, 18, 19, 7, 24, 8, 25]
C₅H₈O₅
Fragment probability: 0.98
Fragment mass: 118.08780000000002
Fragment main chain atoms: [6, 5, 4]
Fragment all atoms: [6, 12, 11, 28, 5, 23, 10, 27, 4, 22, 3, 21, 2, 20, 8, 25, 9, 26]
C₂H₃O₃
Fragment probability: 0.88
Fragment mass: 88.06190000000001
Fragment main chain atoms: [6, 5]
Fragment all atoms: [6, 12, 11, 28, 5, 23, 10, 27]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
6PG	3AXM 2CXR 1QY4 1J3R 6FQZ 3Q7I 1KO8 2W8Z 3FWN 1DQR 2W90 2ZYA 3E7F 2IYO 1PGP
G6Q	3OOJ 2O2C 1JXA 1X9I 3FF1 4HJH 2J6H 1U0F 6OTU 3UJH
LG6	1KW1 1Q6O
I22	3TNO 3S1X 2I22 5LTZ 3TKF 5LU6 5HJE
TG6	4LFL 5CX8

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).