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

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Process a structure file

Publication files:

Formula: C₂₀H₃₀N₈O₁₈P₃
Compound mass: 763.4151999999985
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₅H₈N₁O₄
Fragment probability: 1.00
Fragment mass: 146.121
Fragment main chain atoms: [14, 12, 8, 44, 18]
Fragment all atoms: [14, 65, 32, 76, 12, 63, 30, 74, 8, 61, 5, 57, 58, 42, 44, 18, 67, 28]
C₅H₈N₁O₄
Fragment probability: 1.00
Fragment mass: 146.121
Fragment main chain atoms: [11, 13, 17, 43, 7]
Fragment all atoms: [11, 62, 29, 73, 13, 64, 31, 75, 17, 66, 27, 43, 7, 60, 4, 55, 56, 41]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
91P	5V87
GTA	5YNO 5GP1 5WZ2 6TY8 5YNP 6TZ1 5YNM 2P3O 3HXG 6D0Y 3EMD 5YNF 5W5H 5UDI 6TY9 1ST4 3EVF 5UDL 1IPB 1WKW
GTG	5ABU 6QCT 1N52 3EMB 4J7N 3QX8 2P40 3HXI 5YNN 5YNI 6QCS 1ST0 1MWH 6PW3 1RI2 5YNJ 1RI1 6OGY 5TEF 5YNQ
MGP	6GKJ 1IPC 3CTR 3QJI 6O80 5BXV 6FC1 2WMC 3GDH 1L8B 4EMR 5T46 5ZJY 5ZK9 6EVK 5T48 5TFB 4TPW 3AM7 6FBZ 5ABX
6G0	5J5O

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).