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

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Process a structure file

Publication files:

Formula: C₂₃H₃₅N₁₀O₁₈P₃
Compound mass: 832.5001999999986
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: [15, 13, 9, 49, 21]
Fragment all atoms: [15, 76, 37, 86, 13, 74, 35, 84, 9, 72, 5, 66, 67, 47, 49, 21, 78, 33]
C₅H₈N₁O₄
Fragment probability: 1.00
Fragment mass: 146.121
Fragment main chain atoms: [12, 14, 20, 48, 8]
Fragment all atoms: [12, 73, 34, 83, 14, 75, 36, 85, 20, 77, 32, 48, 8, 71, 4, 64, 65, 46]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
TPG	1XK5
MGT	2VQZ 4N48 2PX8 5V4R 5EFA 5FMQ 5V87 5OO6 4NCE 4EQK 5OOB 1AV6 2A8T 5ZJZ 4ES5 5EG7 5ZK7 5H3T 5ZK5 5MUY 4CB4 4TQB 4UEC 1P39 4N49 2JGB 5FMM 6QHG 3WI1
M7M	3JCM 6QW6 6QX9 3M94
MDG
M7G	1RF8 4TQC 5LOP 1XMM 5F98 4B6U 1AP8 1EJH 1EJ1 1V39 6IS0 5DTO 6RR7 5ME6 1EJ4 4OR4 4EMF 2IDV 5KQS 6C6K 3Q4P 5BV3 1JTF 6IRZ 5MSG 5H1M 3M93 2VP3 2JH8

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).