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

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Process a structure file

Publication files:

Formula: C₃₁H₆₀O₅
Compound mass: 512.8027
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₃H₆O₃
Fragment probability: 1.00
Fragment mass: 90.0777
Fragment main chain atoms: [27, 29, 28]
Fragment all atoms: [27, 91, 92, 32, 96, 29, 95, 36, 28, 93, 94, 35]
C₆H₁₀O₄
Fragment probability: 0.75
Fragment mass: 116.11489999999999
Fragment main chain atoms: [27, 29, 28, 35, 30]
Fragment all atoms: [27, 91, 92, 32, 96, 29, 95, 36, 28, 93, 94, 35, 30, 25, 87, 88, 23, 83, 84, 33]
C₆H₁₀O₄
Fragment probability: 0.75
Fragment mass: 116.11489999999999
Fragment main chain atoms: [27, 29, 36, 31]
Fragment all atoms: [27, 91, 92, 32, 96, 29, 95, 28, 93, 94, 35, 36, 31, 26, 89, 90, 24, 85, 86, 34]
C₄H₆O₂
Fragment probability: 0.62
Fragment mass: 85.08109999999999
Fragment main chain atoms: [28, 35, 30]
Fragment all atoms: [28, 93, 94, 35, 30, 25, 87, 88, 23, 83, 84, 33]
C₉H₁₄O₅
Fragment probability: 0.67
Fragment mass: 142.15210000000002
Fragment main chain atoms: [30, 35, 28, 29, 36, 31]
Fragment all atoms: [30, 25, 87, 88, 23, 83, 84, 33, 35, 28, 93, 94, 29, 95, 27, 91, 92, 32, 96, 36, 31, 26, 89, 90, 24, 85, 86, 34]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
4AG	2YEV
DDR	6Q4N 6Q4O 6Q4P 2Z9Y 2Z9Z
L2C	2HVK 2HVJ 2JK5 2DWD 2DWE
DGA	1ZWI 5M7L 5M7J 3T6E 3T6D 3I5V 1K4C 4MSW 5O64 4CAS 2WJM 2NLJ 4NC3 1R3I 2W0F 1S5H 5M7K 5O4C 5EBL 5EBW 5EBM 4UUJ 1K4D 6BY3 5NJ4 3IGA 6BY2 5EC2 6PA0 1R3J 1R3K 3GB7 5EC1 1R3L 4LBE 4LCU
L44	4EC7

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).