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

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Process a structure file

Publication files:

Formula: C₆H₁₅N₁O₃
Compound mass: 149.1876000000001
Compound with ALATIS labels (download):

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

List of identified carbohydrate fragments:

C₄H₁₀N₁O₂
Fragment probability: 0.56
Fragment mass: 132.16049999999998
Fragment main chain atoms: [4, 1, 7, 2, 5]
Fragment all atoms: [4, 17, 18, 8, 23, 1, 11, 12, 7, 2, 13, 14, 5, 19, 20, 9, 24]
C₄H₁₀N₁O₂
Fragment probability: 0.56
Fragment mass: 132.16049999999998
Fragment main chain atoms: [4, 1, 7, 3, 6]
Fragment all atoms: [4, 17, 18, 8, 23, 1, 11, 12, 7, 3, 15, 16, 6, 21, 22, 10, 25]
C₄H₁₀N₁O₂
Fragment probability: 0.56
Fragment mass: 132.16049999999998
Fragment main chain atoms: [5, 2, 7, 3, 6]
Fragment all atoms: [5, 19, 20, 9, 24, 2, 13, 14, 7, 3, 15, 16, 6, 21, 22, 10, 25]

Most similar ligands:

Ligand Expo ID	PDB protein complex ID
211	3ZUK 3RQ0 3FRL 2HMP 3H7C 6CWW 5CIX
148
BTB	5UOC 2ONG 5VVB 4ZG8 4AS2 5UO8 4PQ9 4DUV 2V3F 5ILY 2OQL 3IAQ 6NJJ 6P0X 2OB3 5FBB 2HVR 6NH2 3PG0 6AV7 6NH6 1TW6 5BK6 6AV6 3ZMR 6NH8 5O99 5UOA 1JZ2 3NDY 4L0H 5O5D 6RFY 6CIF 6NH5 6NUH 3GTA 2VN7 6NH3 5XNB 5UOB 3BD5 5T1P 5VVC 3LLR 4Z28 5UO9 2VN4 6I4D 6N7F 3LRK 1XA4 4FR8 4AS3 6NHF 4O7P 3CAK 4NE4 2I3I 6I4F 6O0W 3DHH 4AYO 2ONH 6GDX 6NH1 1AG9 6AZS 2I3G 2BIB 5JX2 4D1P 6H9Y 6I4R 2RI1 2W1S 2IC5 6EC3 3M07 3QRG 3BD3 4DUN 6NH7 5M1N 3BD4 3P8A 1JZ3 4WQM 5VVD 3DHI 1RJ4 4F1M 5LUC 2XU3 5N82 2W1Q 4I42 6CIE 3F6W 3ZXJ 2EI5 3SNG 2C59 3QKJ 5DO8 3IAP 3LIA 3ICV 3UWD 5O59 4ESQ 4TT8 4MQL 3ZY5 2YOB 3F7I 3FZ0 5DJ9 6NH4 6QOB 1XA3 4D1O 6ORG 2HVS 5H9A 6QO9 6I4K 3QW0 4AWN 4ZFO 6QO8 6GDW 5NE5 6HNU 5M9M 2I3H 2F07 3NA5 5VJY 5FB9 6HWJ 5M1K 5UF2 4R8V 5HT9 2I3A 3HVJ 6HNB 5N81 2Y3Q 5LXX 6I1O 5NNA 4MYM 1VCL 6I4P 5EAM 5EUV 3F7H 6F2P 4B7F 4FB7 1N1Z 3VII 4KYO 5A4K 5NHG 5JC8 5G68 4ODO 5IFP 4V12 6IGU 6DVM 5J1T 6MYK 2E3V 3UVK 2RI0 4BJ3 3EHU 1R64 2NUI 2YHG 4EHI 5ILJ 4TXT 6GHQ 5G6N 4YHS 6I4J 2YKK 3UKW 3ZY4 4L0G 6Q8F 3V4N 3B2B 5B68 5EQC 3GR8 2XIJ 3M49 4O8N 5FLW 5U22 4B7H 6AYO 6GDV 5DJE 2XGX 2C5A 3UTP 4G2V 3IB7 6HWL 3IE2 6F0P 4NOG 5G6Q 4Q7G 3IB8 3M3O 6AWL 3Q58 6S9V 3IQT 6I4E 6I4Q 3LI9 4JQU 4P7C 3GG4 5LQU 5MXM 3R9A 6ASM 3OOU
CHT	2X8M 1GVM 5A2D 2VYU 5NVO 5FAU 6G60 4KWA 3C5I 3R6U 1HCX 4V3F 2WWC 4IWT 6JYX 4CNL 4X36 1H8G 6EYQ 2X8O 5A0U 2WW5 2X8P 5FAY 2V04 1OBA 4I90 4DOJ 2WWD 5FAW 2REG 4R7B 2HA3 6DCH 5LN4 2V05 2FY3 3P03 1P0M 4ZCQ 3PPQ 4AGA
962	5NRS

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).