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

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Process a structure file

Publication files:

Formula: C₆H₁₃O₁₀P₁
Compound mass: 276.1347000000001
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₆H₁₁O₇
Fragment probability: 0.95
Fragment mass: 195.14690000000007
Fragment main chain atoms: [1, 2, 3, 4, 5, 6]
Fragment all atoms: [1, 18, 19, 16, 2, 7, 3, 20, 8, 24, 4, 21, 9, 25, 5, 22, 10, 26, 6, 23, 11, 12, 27, 28]
C₂H₂O₂
Fragment probability: 0.95
Fragment mass: 72.0625
Fragment main chain atoms: [1, 2]
Fragment all atoms: [1, 18, 19, 16, 2, 7]
C₃H₄O₃
Fragment probability: 0.97
Fragment mass: 101.08050000000001
Fragment main chain atoms: [1, 2, 3]
Fragment all atoms: [1, 18, 19, 16, 2, 7, 3, 20, 8, 24]
C₄H₆O₄
Fragment probability: 0.97
Fragment mass: 131.10640000000004
Fragment main chain atoms: [1, 2, 3, 4]
Fragment all atoms: [1, 18, 19, 16, 2, 7, 3, 20, 8, 24, 4, 21, 9, 25]
C₆H₁₁O₆
Fragment probability: 0.99
Fragment mass: 148.11370000000002
Fragment main chain atoms: [6, 5, 4, 3]
Fragment all atoms: [6, 23, 11, 12, 27, 28, 5, 22, 10, 26, 4, 21, 9, 25, 3, 20, 2, 1, 18, 19, 7, 8, 24]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
KPG	3QVT
2FP	3MBF 2QDG 1UMG 3MMT 3ELF 6ALD 1ZAI 1FDJ 4ALD 3LL4
P6F	5UCP 3T2D 5UD3 5F4S 3GB6 5TKL 5F2G 5TKP 5TKN
P6T	5UD4 3GAY 5F4W
F6R	4LUM 1FQO 4S2C 2BKX 3TE9 2V4M 3TK7 3S1V 2PUT 5HJ5 4N6F 5I51 2BPL 2GC2 3W0L 4AMV 1X9H 5XU2 5XRV 3OPQ 3T2E

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).