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

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Process a structure file

Publication files:

Formula: C₁₀H₁₄Mg₁N₆O₉P₂
Compound mass: 448.50499999999994
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₅H₈N₁O₄
Fragment probability: 1.00
Fragment mass: 146.121
Fragment main chain atoms: [6, 7, 10, 24, 4]
Fragment all atoms: [6, 33, 17, 40, 7, 34, 18, 41, 10, 35, 16, 24, 4, 32, 1, 28, 29, 23]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
APW	2DEJ
AN2	6GR3 5JZJ 5C3Y 5H9B 5KQ8 4YHJ 4U7O 4BWP 3IED 3BA6 6FH2
MAP	1QPG 2DEI
SAP	2ZRJ 2W5B 2IUT 2QF7 3DQW 1H7U 2ZRA 2GA9 2ZRE 1UBF 1MO5 1AUX 1ISG 2PMI 3QUS 1GJV 1H74 1XP8 2XJ9 1MO4 2ODW
AGS	6DJV 1KP8 6RN3 5YWA 6S6V 5C18 3E76 5OFO 4KRC 5VYA 2YNJ 1UBF 5VJH 6DJU 6OAY 5C1B 6HRC 1XXH 6AHF 5C1A 4KFT 3ZEU 6RN4 5VFP 6F0X 2ODW 6SL0 4BWK 6QS6 1SX3 6OAX 5OEA 2XJ9 1SXJ 3T2S 5YW9 3EUK 6SKY 6E11 5VY9 4DPT 5V8F 4TLC 4Y12 4TL8 6QS8 6CHS 5YW8 4J9V 3KFK 3ORI 4TLD 3WRX 5YKF 6SL1 1XPR 1AUX 4TLB 6E10 1XPO 5OG1 3HU3 4DPW 1ISG 6JDL 6QV1 5VFS 1MRU 5NZZ 5FTN 3ORL 6OF2 5Z69 6T8B 5FTM 5YKG 4TL9 6QS7 4KLN 1CJK 4A2B 1KJJ 2IUT 6J7E 6QV2 5IT5 6QS4 5A2W 5H68 3EIH 3ORK 4NAH 3WRY 1H7U 5DNY 5ZR1 5C03 4S0F 1MMG 6JB1 5VFQ 5UDB 2G2F 1NJF 3ORM 4DPU 2ZRJ 6RN2 4CRS 2W5B 1XP8 3HU1 1H74 2OZE 4BWX 5ZQM 6Q0J 3HU2 3C4J 4TLE 6CVL 3EQD 5GRB 5DAC 6HV9 5I9V 1MO5 2ZRE 5DA9 4JSP 1XPU 5VFR 5O6D 3QUS 5A30 6OF3 1NLY 6Q0T 3DQW 6QUZ 6SKZ 3ORP 1ZUN 5GMD 4I81 1GJV 4NAU 1KWO 1BIF 4O1G 3W8Q 4UX3 2GA9 3EUJ 4XCL 1OYY 1W1W 4KO8 2PMI 1K6M 3FZP 3AV0 2QF7 6OG1 5O0Y 3ORO 5ZT1 6SDX 2ZRA 2R8F 4LAC 5F3W 4DN5 5XG3 6JDI 1MO4 6BS4 6NYB 5MTV 5L6W 1QHY 3VEY 3MWY 4IEE 4UYA 5YW7 4RF9 5EXS 3ORT 3EQC

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).