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/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) Glycine
Glycine
Aminoacetic acid
Gly
Glycine

Database Records for Glycine

Standard InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)

Primary compound name: Glycine 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

bmse000089 bmse000977
CAMP Entries

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

GLS00042 GLS00044 JP007408 KO000829 KO000830 KO000831 KO002934 KO002935 KO002936 KO002937 KO002938 KZ000211 OUF00256 OUF01001 PR010014 PR030008
BMOD Entries

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

BMOD0000000080 BMOD0000000920 BMOD0000005697 BMOD0000028465 BMOD0000038635 BMOD0000038706 BMOD0000039490 BMOD0000041180 BMOD0000041509 BMOD0000041511 BMOD0000041560 BMOD0000041707 BMOD0000042875 BMOD0000043015 BMOD0000044291 BMOD0000046789 BMOD0000046863 BMOD0000048987 BMOD0000048995 BMOD0000114013 BMOD0000114016 BMOD0000114017 BMOD0000125053 BMOD0000353713