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

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Process a structure file

Publication files:

Formula: C₄₇H₈₄O₂₂
Compound mass: 1001.1532999999963
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₆H₁₁O₆
Fragment probability: 1.00
Fragment mass: 179.14750000000006
Fragment main chain atoms: [38, 34, 32, 28, 65, 46, 131, 59, 151, 55, 127, 147, 125, 53, 145]
Fragment all atoms: [38, 34, 32, 28, 121, 20, 108, 109, 49, 141, 65, 46, 139, 69, 131, 59, 151, 55, 127, 147, 125, 53, 145]
C₆H₁₀O₆
Fragment probability: 1.00
Fragment mass: 178.13960000000006
Fragment main chain atoms: [40, 36, 42, 30, 67, 44, 61, 133, 153, 57, 129, 149]
Fragment all atoms: [40, 36, 42, 135, 69, 30, 123, 22, 112, 113, 51, 143, 67, 44, 137, 63, 61, 133, 153, 57, 129, 149]
C₆H₁₁O₆
Fragment probability: 1.00
Fragment mass: 179.14750000000006
Fragment main chain atoms: [37, 33, 31, 27, 64, 45, 130, 58, 150, 54, 126, 146, 52, 124, 144]
Fragment all atoms: [37, 33, 31, 27, 120, 19, 106, 107, 48, 140, 64, 45, 138, 68, 130, 58, 150, 54, 126, 146, 52, 124, 144]
C₆H₁₀O₆
Fragment probability: 1.00
Fragment mass: 178.13960000000006
Fragment main chain atoms: [39, 35, 41, 29, 66, 43, 60, 132, 152, 128, 56, 148]
Fragment all atoms: [39, 35, 41, 134, 68, 29, 122, 21, 110, 111, 50, 142, 66, 43, 136, 62, 60, 132, 152, 128, 56, 148]
C₇H₁₂O₂
Fragment probability: 0.57
Fragment mass: 100.1155
Fragment main chain atoms: [23, 47, 24]
Fragment all atoms: [23, 114, 115, 62, 47, 18, 17, 104, 105, 10, 88, 89, 102, 103, 9, 86, 87, 24, 116, 117, 63]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
C6N	4RDQ
AV0	6IIA
2M6	3OB0
MA5	2AZN 3KCU
MA4	4JPM 3MXS 3OPR 3V50 4MBH 5EE8 1RCJ 2H0T 4GD8 4FH2 1N9B 2A3U 2H0Y 2H10 4FCF 2ZD8 3OPL 4GDB 4FD8 3V5M 6MJP 3D4F 2H5S 4FH4 1Q2P 3MXR 3OPP 4MBF 3MKE 4ZAM 3OPH 1VM1 4GD6 4R3B 2A49 1TDG 4MBK 1SHV 1TDL 3MKF 1ONG

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).