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/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1 L-alanine
DL-ALANINE
L-Ala
L-Alanine
L-2-Aminopropionic acid

Database Records for L-alanine

Standard InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1

Primary compound name: L-alanine 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

bmse000028
CAMP Entries

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

GLS00023 GLS00026 JP007409 JP010310 KO000021 KO000022 KO000023 KO002053 KO002054 KO002055 KO002056 KO002057 KZ000221 OUF00104 OUF01000 PB000387 PR010056 PR030001
BMOD Entries

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

BMOD0000000023 BMOD0000000250 BMOD0000000937 BMOD0000006973 BMOD0000030026 BMOD0000038256 BMOD0000038659 BMOD0000038698 BMOD0000039146 BMOD0000039622 BMOD0000040289 BMOD0000040390 BMOD0000041662 BMOD0000041713 BMOD0000042105 BMOD0000042305 BMOD0000042711 BMOD0000044127 BMOD0000046736 BMOD0000047099 BMOD0000048318 BMOD0000049087 BMOD0000108888 BMOD0000108891 BMOD0000108892 BMOD0000289331 BMOD0000353739 BMOD0000376878