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

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Process a structure file

Publication files:

Formula: C₃₇H₅₀N₆O₁₄
Compound mass: 802.8226999999978
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₆H₉O₅
Fragment probability: 1.00
Fragment mass: 161.13230000000004
Fragment main chain atoms: [28, 31, 29, 18, 54, 36, 48, 96, 107]
Fragment all atoms: [28, 31, 98, 52, 29, 97, 51, 18, 90, 2, 61, 62, 63, 54, 36, 100, 53, 48, 96, 107]
C₅H₈N₂O₃
Fragment probability: 1.00
Fragment mass: 145.1362
Fragment main chain atoms: [21, 56, 35, 25, 23]
Fragment all atoms: [21, 91, 13, 84, 85, 44, 103, 56, 35, 99, 43, 25, 93, 45, 104, 23, 92, 41]
C₆H₇O₅
Fragment probability: 1.00
Fragment mass: 145.09
Fragment main chain atoms: [27, 26, 30, 57, 37]
Fragment all atoms: [27, 95, 47, 106, 26, 94, 46, 105, 30, 22, 14, 86, 87, 50, 57, 37, 101, 55]
C₂H₃
Fragment probability: 0.38
Fragment mass: 68.07379999999999
Fragment main chain atoms: [1, 17]
Fragment all atoms: [1, 58, 59, 60, 17]
C₄H₄N₁O₁
Fragment probability: 0.33
Fragment mass: 80.08449999999999
Fragment main chain atoms: [12, 17, 34]
Fragment all atoms: [12, 83, 17, 1, 58, 59, 60, 34, 49, 41]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
4M2	4Z3S
PUY	1Q7Y 5NC5 5YO1 2DPT 3Q3D 4TVA
PPU	1VY6 4LNT 1VXJ 6OXA 1VXQ 1VQM 1VY1 5LYB 4TUE 1VXT 4LSK 6OXI 3CD6 6N9E 4QCU 4TUC 1VY7 1VVU 4ZSN 6OTR 4QCW 1VXN 4LFZ 4LT8 4L47 1VXL 6NDK 1VQO 1VY3 1NJP 1KQS 4TUA 4L71 4KX2 4TUB 1FG0 1VVQ 4LEL 1Q81 4TUD 1NJM 1VVM 1VVY 4P70 4YZV 1VVJ 4QD0 1VQN 1NJO 1VW0 1Q82 4QCY 1VVS 1VVO 1VVW 1VQP 1VQL 4KX0 1VX9
PU	1FFZ
3NZ	4QBK

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).