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

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Process a structure file

Publication files:

Formula: C₄₀H₅₆O₄
Compound mass: 600.8679999999969
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₁₁H₁₇O₂
Fragment probability: 1.00
Fragment mass: 152.2328
Fragment main chain atoms: [37, 26, 34, 28, 39, 40]
Fragment all atoms: [37, 7, 8, 63, 64, 65, 66, 67, 68, 26, 90, 91, 34, 97, 42, 99, 28, 94, 95, 39, 10, 72, 73, 74, 44, 40, 24, 87, 23, 86]
C₂H₃
Fragment probability: 0.38
Fragment mass: 53.0823
Fragment main chain atoms: [1, 29]
Fragment all atoms: [1, 45, 46, 47, 29]
C₂H₃
Fragment probability: 0.38
Fragment mass: 53.0823
Fragment main chain atoms: [2, 30]
Fragment all atoms: [2, 48, 49, 50, 30]
C₂H₃
Fragment probability: 0.38
Fragment mass: 53.0823
Fragment main chain atoms: [3, 31]
Fragment all atoms: [3, 51, 52, 53, 31]
C₂H₃
Fragment probability: 0.38
Fragment mass: 53.0823
Fragment main chain atoms: [4, 32]
Fragment all atoms: [4, 54, 55, 56, 32]
C₈H₆O₁
Fragment probability: 0.25
Fragment mass: 66.05799999999999
Fragment main chain atoms: [23, 24]
Fragment all atoms: [23, 86, 32, 4, 20, 54, 55, 56, 84, 24, 87, 40, 37, 39, 44]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
NEX	6IJJ 6KAD 1RWT 6KAF 5XNM 5XNL 5ZJI 6KAC 3JCU 3PL9 5XNO 5XNN 4LCZ 6IJO 2BHW 4RKU
XAT	6IGZ 4XK8 3JCU 6KAC 5XNM 6KAF 1RWT 5XNL 5XNO 6IJO 6IJJ 2BHW 6KAD 5XNN 5L8R 5ZJI 3PL9
A86	6JLU 6J3Z 6A2W 6J40 6J3Y
PID	1PPR 3IIS 2C9E 2X21 2X20 3IIU 2X1Z
DD6	6JLU 6A2W

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).