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

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Process a structure file

Publication files:

Formula: C₉H₁₄N₃O₈P₁
Compound mass: 323.1960000000001
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₅H₇N₂O₃
Fragment probability: 1.00
Fragment mass: 145.1362
Fragment main chain atoms: [6, 7, 4, 20, 8]
Fragment all atoms: [6, 27, 10, 7, 28, 14, 33, 4, 26, 3, 24, 25, 19, 20, 8, 29, 12]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
U2N	2NPY
2AU	2BQ2 2KK5 2NPY
DU
UMP	3TRN 3N0C 2AAZ 1JUJ 3DL6 3CL9 4AO5 4GT9 2YFC 3AH5 4FOX 6A2K 4FQS 1BPJ 5MQJ 4EIL 5HX1 1SNF 2YAZ 4KYA 4KY4 3K2H 3IHH 5NOO 2G8M 1TSX 1JMG 5X66 3QG2 3G4A 4E5O 6A2N 1TSD 5X5Q 6KPR 6PF5 6AOI 1Z4I 5X67 6QXH 4EB4 1O26 1SEJ 1KCE 6QYA 2BSY 2KCE 4XSD 1AXW 1JMF 2WE1 4ECK 6PF3 1VZB 6N1S 3HJ3 4GTD 1JU6 4G9U 229D 1HVY 1O25 6PF4 2JAR 6OJV 3TRL 5X69 2OIP 2WE2 3DG8 1TVU 3DL5 2A9W 3QJ7 4GTA 6MAO 6OJU 2G89 4H0U 6A2M 1JTQ 2TSR 6KOT 1J3J 1J3I 1NJB 3BZ0 3N3Y 6GKO 6PF6 5T7O 5BY6 5X5D 3INV 5HS3 1TVW 4IQQ 1JTU 5IOT 1J3K 3F4F 1QZF 6N1T 1NZB 5IFY 4ISK 1CI7 1R2Z 1I00 2BBQ 6A2L 5HZZ 3N0B 5CCO 1SEH 4DLC 6AOG 2QCH 3TTA 6A2P 1JMI 5I0M 1JUT 3HB8 3UM5 3G4C 6CDZ 1JMH 1DNA 4DL8 1KZJ 3NRR 5ARK 3QGT 3JSU 2G8D 1LCA 1ZPR 1JG0 1AIQ 4IRR 3BYX 1BQ1 1Q3U 1BID 1RTS 5T0L 4GTB 1TVV 2G8O 1VZA 6KY9 6AOH 1F7K 2TSC 2OL1 4ISW 2G86 1F7N 5IOS 1LCE 1VZE 1KZI 6A2O 1TRG 3TQ3 4GTF 1NCE 1OUQ 3TSL 4DPD 3DGA 1SYN 1F28 3IK1 3TPY 1BP0 5H3A 6KZ6 5H39 1Q3V 2TDM 2G8A 3UM6 6KP7 4LRR 3TQ5 4DQ1 1BP6 2YFD 1TDC 3TS6 5I0J 2WE0 3C06 1THY 1TSV 2VET 1TSY 3ZF6 3BNZ 3IK0 1NJD 3IJZ 3TQ4 3C0A
3KA	4WB3 4WB2

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).