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

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Process a structure file

Publication files:

Formula: C₆H₁₁O₄
Compound mass: 147.14870000000005
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₆H₁₁O₄
Fragment probability: 0.79
Fragment mass: 147.14870000000002
Fragment main chain atoms: [3, 6, 4, 5]
Fragment all atoms: [3, 17, 18, 7, 20, 6, 1, 2, 11, 12, 13, 14, 15, 16, 4, 19, 8, 21, 5, 10, 9]
C₆H₁₁O₂
Fragment probability: 0.62
Fragment mass: 86.13190000000002
Fragment main chain atoms: [3, 6, 1]
Fragment all atoms: [3, 17, 18, 7, 20, 6, 4, 2, 19, 5, 8, 21, 14, 15, 16, 1, 11, 12, 13]
C₂H₃O₁
Fragment probability: 0.62
Fragment mass: 86.13190000000002
Fragment main chain atoms: [3, 6]
Fragment all atoms: [3, 17, 18, 7, 20, 6]
C₃H₂O₃
Fragment probability: 0.93
Fragment mass: 147.14870000000005
Fragment main chain atoms: [5, 4, 6]
Fragment all atoms: [5, 10, 9, 4, 19, 8, 21, 6]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
PAF	1N2E 4XEQ 3Q12 4PAK 3GUZ 1N2J 2OFP 1N2B 4NQ8
LTH	4PE6
EAX	4PDH 4P9K 4PDD
THE	4XFM 1XIJ
LMR	4WLU 4AG2 1PJ2 4WLF 4NF0 6PC1 3ES8 6HKE 4IPJ 5FY0 3SW5 2YFA 6QCL 3CSC 6BKY 6UO0 6UQL 5APA 6UQN 6UPO 4IPI 4ZBR 6H6O 1CSC 3MJS 3RF1 5L2R 2XHH 4ADL 3RAC 4KUF 5DBY 4BX9 6ITK 6UPM 6UQ9 4ZBQ 4O7M 3ES7 5FZ8 6UQB 5H8M 4ELC 5KTT 5JZ6 4LUF 3QF3 3TAV 6PC0 3RGL 6UQ8 5L8X 6UQM 5F90 5GVR 2W98 4GWT 4JN7 3RRP 4LUH 4F5U 5H8U 2WQP 6G9Z 6DUX 6BAL

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).