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

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Process a structure file

Publication files:

Formula: C₁₁H₁₈N₅O₁₂P₃
Compound mass: 505.2075999999999
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₅H₈N₁O₃
Fragment probability: 1.00
Fragment mass: 130.1216
Fragment main chain atoms: [5, 6, 27, 7, 1]
Fragment all atoms: [5, 39, 17, 45, 6, 40, 2, 34, 35, 26, 27, 7, 41, 16, 1, 32, 33]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
1GC	3PML 6N2T 3PMN 6N2S 5BOL 3PNC
G2P	5XXX 6E7C 6DPU 4A3J 5N5N 6BJC 4Y7N 3JAL 3JAT 5JCO 3J6E 6JT2 3J6H 6EVW 6HKO 2BZ0 2NVT 3Q23 2E2J 1Y77 4TXZ 1W5F 6HLR 6I2I 1W58 3RYH 6E7B 6HLQ 3JAO
GP2	1S1D 3EXM
GGH	2ISP
38V	4TY0

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).