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

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Process a structure file

Publication files:

Formula: C₁₅H₂₄N₇O₁₄P₃S₁
Compound mass: 651.3749999999984
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: [11, 12, 15, 34, 8]
Fragment all atoms: [11, 52, 25, 60, 12, 53, 26, 61, 15, 54, 22, 34, 8, 51, 3, 44, 45, 33]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
ZXW	6C0I 6BUU 6NPZ
112	2GS6 2G2F 2G1T 1RQQ 1GAG
ATG	1XXH 3HU2 1BIF 3EUK 1W1W 3HU1 1NJF 1K6M 4DN5 1SXJ 3C4J 3EUJ 3MWY 3HU3 2G2F 3EIH 1NLY
COD	6CY3 3UF6 4R1W 6CXX 2GRJ 6KKW 5O08 6A75 6A6D 3S89 5TS2 5D4E 6A7D 5ZZC 4R1X 3RBA 3PXU 1B6T
T99	5OYH

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).