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

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Process a structure file

Publication files:

Formula: C₂₅H₄₂N₄O₁₄
Compound mass: 622.6176999999977
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₈H₁₃N₁O₆
Fragment probability: 1.00
Fragment mass: 219.19140000000004
Fragment main chain atoms: [19, 15, 24, 40, 12, 22, 9, 78, 2, 27, 34, 38, 71, 85]
Fragment all atoms: [19, 15, 67, 24, 76, 41, 40, 12, 64, 7, 60, 61, 32, 81, 22, 74, 42, 9, 78, 2, 47, 48, 49, 27, 34, 38, 71, 85]
C₈H₁₄N₁O₆
Fragment probability: 1.00
Fragment mass: 220.19930000000002
Fragment main chain atoms: [17, 16, 11, 39, 23, 14, 8, 77, 1, 26, 33, 36, 69, 83, 35, 68, 82]
Fragment all atoms: [17, 16, 11, 63, 6, 58, 59, 31, 80, 39, 23, 75, 42, 14, 66, 8, 77, 1, 44, 45, 46, 26, 33, 36, 69, 83, 35, 68, 82]
C₆H₉N₁O₄
Fragment probability: 1.00
Fragment mass: 159.13960000000006
Fragment main chain atoms: [18, 13, 20, 10, 21]
Fragment all atoms: [18, 70, 37, 84, 13, 65, 28, 20, 72, 43, 10, 62, 5, 56, 57, 30, 79, 21, 73, 41]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
AO3	1X6N 4R5E 6HM1
8VZ	5NF7
CBS	1TW5 2HRG 3T6X 3QDU 2QT6 3QDY 5XSX 3T6W 1C7T 3T6V 3QNQ 3T6Z 3T71 5LGC 6IF7 1ZU0 5Z7O 4GFR 1C7S 2BS7 5Z7N 1LJN 5Z7M 3QDX 2HRH 5YQW 4WKH 4WKF 4WK9 1QBB
CTO	1BB5 5NJQ 5NJR 2R0H 5I1T 5XSX 2AH9 4OUI 3QV4 3NSN 2H5Z
AS5	2VLC

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).