Gateway - Search by structure

News

Aug 2018: Initiation.
March 2019: Added search by name function.
July 2019: Updated Gateway user interface.

Search by structure
Search by name
Search by InChI
Selected compound

1. Input structure format

If you upload a file with one of these extensions, this value will be set automatically.

2. Auxiliary options

If the input structure is a 2D structure, you can check this box to get a 3D project of the structure:

Generate 3D structure

If hydrogen atoms are missing from the structure, you can check this box to add hydrogen atoms:

Add hydrogen atoms

3. Upload or paste input structure

Upload a structure file (one compound per submit):

File

OR Paste a structure (if a file has been uploaded we process the uploaded file)

Paste your structure here

You can download an example input file.

4. Submit

Or view an example results page.

InChI	Most common names	Image
InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)	Beta-alanine Beta-Alanine beta-Alanine b-Ala 3-Aminopropanoate

Database Records for Beta-alanine

Standard InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)

Primary compound name: Beta-alanine

GISSMO Entries

GISSMO enables the efficient calculation and refinement of spin system matrices (chemical shift and coupling constants) against experimental 1D-1H NMR spectra of small molecules

bmse000159 bmse000967

CAMP Entries

CAMP is a webserver for computational mapping of MS peaks of a given small molecule to all possible fragments of the compound

GLS00053 KO000039 KO000040 KO000041 KO002078 KO002079 KO002080 KO002081 KO002082 KZ000082 KZ000110 KZ000111 OUF00497 PR010078 PR100216

BMOD Entries

Biomolecular Modeling Database (BMOD) is designed to archive and provide force field parameters of small molecules for different molecular modeling software packages.

BMOD0000000146 BMOD0000000910 BMOD0000000961 BMOD0000007543 BMOD0000038626 BMOD0000039478 BMOD0000039568 BMOD0000039614 BMOD0000039838 BMOD0000039958 BMOD0000042308 BMOD0000043012 BMOD0000043141 BMOD0000043243 BMOD0000043277 BMOD0000043616 BMOD0000047075 BMOD0000048591 BMOD0000049688 BMOD0000109647 BMOD0000163939 BMOD0000353676