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

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Process a structure file

Publication files:

Formula: C₉H₁₅N₄O₆P₁
Compound mass: 306.2118000000001
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₅H₇N₂O₂
Fragment probability: 1.00
Fragment mass: 129.1368
Fragment main chain atoms: [3, 5, 6, 19, 8]
Fragment all atoms: [3, 23, 24, 5, 27, 10, 6, 28, 4, 25, 26, 18, 19, 8, 29, 13]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
C42	363D
DOC	3QEX 3OSP 1ZET 4E7A 4EBE 4FS2 6CTP 3RBD 4BWJ 3QEI 4DOA 2M2W 6CTK 1Q9X 4F2S 3V6H 3RR7 3G6V 4C8K 5YTE 4DTX 4TQS 2XCP 2VP9 3SQ1 4DFJ 3K5L 2W9C 6N9W 1Q9Y 5YTG 5C51 2W8L 5E41 4DQI 4FS1 4QWC 6CTI 3PX6 2DPI 3LZI 3KHH 4ELT 4DOB 3E0D 4DQP 5YTD 3PX4 4DFP 4ZTZ 4K4Y 3LZJ 3H4D 4FK4 2AGQ 4DSF 4IRK 4DQR 4DU4 6CR4 4KTQ 1X9N 2XCA 1MQ3 3KK1 4FJI 1KDT 2AGP 3IN5 5YTC 3HT3 3CFR 3MFH 2W8K 5YTH 3MFI 2PYJ 4FJG 6G2Q 2C2R 3JPP 6N9U 3QNO 4E0D 4DTS 2W9B 4FJJ 3RWU 2FLL 6Q4U 3SYZ 5W6K 3K58 3G6Y 6G0A 3BJY 6CR8 6DT1 3JPQ 4DQQ 2ALZ 2ASL 4FJ8 3M8R 4AIL 5C52 6FWK 5SZT 4TQR 3G6X 2JEG 4PTF 1TKD 2I9G 3H40 4BWM 5YTF 4EBD 6N9X 4DOC 6Q4T 4DF8 4DS4 5III 4RT3 3QES 3OHB 4FJM 6I8A 6KWR 4E3S 4DSE 6CR7 4QWB 3NE6 3QEW 3QEP 4FK2 3K59 3SV4 3MBY 2FMP 3QER 6N9V 6CTN 4M8O 4N5S 6H1V 4XUS 4DTU 6CR3 3OSN 4DFK 4XIU 2PXI 4RT2 2W9A 3GQC 4CCH 4N56 4F2R 3CFP 3JPN 2JEF 3IAY 3MAQ 3NGI 1IG9 3QET 3PX0 3EPG 1T3N 4DF4 3JPO 3OJS 2KTQ 4XA5 4EBC 3JPT 5NKL 2FLP 5ULW 3V6J 3QNN 4FJN 6CTM 3OHA 6CR5 3OJU 5ULX 3K57 6CTJ 3KTQ 4DO9 2ISO 5C53 3HPO 3M8S 3EPI 3H4B 4DLG 3S9H 3QEV 3PY8 3NHG 2DPJ 3JPR 2AQ4 6CR9 3RAQ 3NGD 3SQ0 6QIB 3NAE 6Q4V 2FLN 4K8X 3NCI 1BPY 3JPS 3GIK 3KJV 3KK2 4DLE 6CTO 4IQJ 6CTL 4ZTU 4FK0 4DTR 2ISP 5Z3N 6CR6 5IIJ 3NDK 3SNN 3SV3 3T3F 6CRC
DFC
DCM	2JAT 1P3X 4P9C 5ARL 5JP9 5W0U 2QRN 5MQT 6A46 5XPD 6A9A 5MQL 1B5D 1B5E 5FBF 5ZRG 1NJC 1NJA 2D7H 1NJE 3G2R
0DC	1R4D 5VY7 1FV7 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).