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

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Process a structure file

Publication files:

Formula: C₁₆H₃₄
Compound mass: 226.43980000000016
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₂H₃
Fragment probability: 0.38
Fragment mass: 71.1404
Fragment main chain atoms: [3, 14]
Fragment all atoms: [3, 23, 24, 25, 14]
C₂H₃
Fragment probability: 0.38
Fragment mass: 71.1404
Fragment main chain atoms: [4, 14]
Fragment all atoms: [4, 26, 27, 28, 14]
C₂H₃
Fragment probability: 0.38
Fragment mass: 71.1404
Fragment main chain atoms: [5, 14]
Fragment all atoms: [5, 29, 30, 31, 14]
C₂H₃
Fragment probability: 0.38
Fragment mass: 70.1325
Fragment main chain atoms: [6, 15]
Fragment all atoms: [6, 32, 33, 34, 15]
C₂H₃
Fragment probability: 0.38
Fragment mass: 70.1325
Fragment main chain atoms: [7, 15]
Fragment all atoms: [7, 35, 36, 37, 15]
C₂H₃
Fragment probability: 0.38
Fragment mass: 70.1325
Fragment main chain atoms: [9, 16]
Fragment all atoms: [9, 41, 42, 43, 16]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
LFA	4XTN 6RF4 6SQG 6RF5 4PXK 6SU4 6RFC 6REW 6REX 5W39 6REZ 5MX2 3QDC 5JJJ 6RF6 6RF1 5JJF 5JSI 6RF9 4XTL 6RF3 6SU3 6RFB 3RKO 6RF7 4HYJ 4MND 4XTO 5IJI 3QAP 4XXJ 6RF0 6RFA 1Z4A 5JJN 5O0T 5JJE 4GYC 6EYU 1Q90 5W3C 6H5A 5JRF 5W3B 6EIG 5W17 5W37 5JEF 5W3A
UPL	1LSH 6HJP 6HJN 6H53
TWT	1GZP 2Z73 4WW3 1GZQ
OCT	3DSK 2XE5 6GAF 3RIF 2J58 6C93 6GAH 1IEY 1IEK 5B2N 5H2N 5H2J 5B6X 6GA5 6EUQ 6GA3 6GA1 3DSJ 5AWZ 1K9Q 2WJQ 4H13 4FQE 4HYX 6JO0 6GA9 5FP2 3RIA 5H2P 6Q4N 1CWQ 6GAD 5AJI 6GA8 5H2M 1Y5M 6GAB 6Q4O 6GAI 5H2O 6Q4P 6GA2 2YNK 5LDV 1KPL 3A7A 5B6V 5B6Y 3DSI 3RHW 5XDN 5B6W 3RI5 5H2K 6GAG 4I35 5H2H 5XDO 4PR7 6GA7 4DX5 6GA4 5H2L 6GAE 4I7Z 5B34 2WJR 1APM 2GSK 4H44 1RE8 5JMN 6GAA 6GA6 6GAC 2EUK 1JBP 2VDF 1XJI 2EVL 2GFC 3HAS 5B6Z 4OGQ 5T6Q 2EUM 1BRR 5H2I 1SX6 2EVD 1JLU 5B35
MYS	5HXR 6GA3 5H2M 1JDJ 5B6Y 5HXS 6GAG 5HYA 5H2H 5JDQ 5B6X 5HWY 5H2J 3V5U 5HWX 5JDM 6GAE 6GA9 5HXH 6GAH 4PV1 5JDF 4H13 5B6W 5JDH 5H2L 5H2O 1EVY 5H2K 5JDN 5H2I 5JDG 5HXC 5HXE 4H2Z 4QNC 6GAI 4QND 5B6Z 6GAB 6GA4 4GH0 4I7Z 1EVZ 5JDL 6GA1 5H2P 6GAF 6GAD 6GAA 4OGQ 6GA7 6GA2 5H2N 6GAC 6GA5 5B6V 1KPL 6GA6 4H44 6GA8

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).