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

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Process a structure file

Publication files:

Formula: C₄₃H₅₃N₁O₁₄
Compound mass: 807.8770999999974
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₁₂H₁₃O₅
Fragment probability: 1.00
Fragment mass: 212.19880000000003
Fragment main chain atoms: [27, 19, 28, 42, 33, 41]
Fragment all atoms: [27, 100, 46, 108, 19, 93, 94, 28, 101, 54, 42, 21, 97, 98, 57, 33, 105, 35, 106, 43, 56, 41, 8, 34, 80, 81, 82, 31, 103, 49]
C₁₁H₁₄N₁O₅
Fragment probability: 0.52
Fragment mass: 215.20270000000002
Fragment main chain atoms: [37, 32, 30, 44, 38, 58, 39, 3]
Fragment all atoms: [37, 51, 55, 32, 104, 48, 110, 30, 102, 24, 15, 16, 89, 90, 44, 38, 52, 58, 39, 4, 5, 68, 69, 70, 71, 72, 73, 3, 65, 66, 67]
C₄H₉O₁
Fragment probability: 0.56
Fragment mass: 57.113899999999994
Fragment main chain atoms: [3, 39, 4]
Fragment all atoms: [3, 65, 66, 67, 39, 5, 71, 72, 73, 58, 4, 68, 69, 70]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
TXL	1TUB 1IA0
TA1	3J6G 5M5O 4UXR 5HNZ 2HXH 5ND2 6QVJ 5HNY 6QEX 6QUS 6B0L 5ND3 3EDL 4UXY 6B0C 5ND7 1JFF 5HNX 3DCO 6EW0 4UXP 5M5I 5OAM 4UXT 2WBE 6MLR 6MLQ 3IZ0 5M50 4UXO 6I2I 4AQV 4CK6 5ND4 5M5M 4UXS 5MM4 4CK7 6QUY 5M5L 5OGC 5M54 5M5C 3J6P 6RZB 5MM7 4UY0 6RZA 5OCU 6B0I 5HNW 5SYE 6QVE 2P4N 5SYF 2HXF 5W3J 5M5N 4CK5 4AQW
FKA	1A7X
AD4	2BY4
49X	4Y4H

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).