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

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

You can download an example input file.
4. Submit

Or view an example results page.

Search by name
Search by InChI
Hint: You can use '?' to specify unknown chirality.
InChI Most common names Image
InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) Gamma-Aminobutyric acid
Gamma-Aminobutyric-acid
GAMMA-AMINOBUTYRIC ACID
GABA
4-Aminobutanoate

Database Records for Gamma-Aminobutyric acid

Standard InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)

Primary compound name: Gamma-Aminobutyric acid expand_more
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

bmse000340 bmse000871
CAMP Entries

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

GLS00055 JP011892 KNA00005 KNA00006 KNA00007 KNA00316 KNA00317 KO000001 KO000002 KO000003 KO002028 KO002029 KO002030 KO002031 KO002032 KZ000006 KZ000086 KZ000097 KZ000098 KZ000099 OUF00061 PR010215 PR100220
BMOD Entries

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

BMOD0000000307 BMOD0000000767 BMOD0000000815 BMOD0000007629 BMOD0000037825 BMOD0000038734 BMOD0000039399 BMOD0000039445 BMOD0000039529 BMOD0000039610 BMOD0000039620 BMOD0000039670 BMOD0000041888 BMOD0000042357 BMOD0000042684 BMOD0000043230 BMOD0000043854 BMOD0000044174 BMOD0000044306 BMOD0000045774 BMOD0000045786 BMOD0000045874 BMOD0000046114 BMOD0000046119 BMOD0000046850 BMOD0000049022 BMOD0000049770 BMOD0000108599 BMOD0000205321 BMOD0000353706