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/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) Hypotaurine
Hypotaurine
Hypotaurine
Hypotaurine
Hypotaurine

Database Records for Hypotaurine

Standard InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)

Primary compound name: Hypotaurine 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

bmse000452
CAMP Entries

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

GLS00019 KNA00013 KNA00014 KNA00016 KNA00404 KNA00405 KNA00406 KNA00407 KO000993 KO000994 KO000995 KO000996 KO000997 KO003083 KO003084 KO003085 KO003086 KO003087 KZ000034 OUF00272 PR010027 PR100146 PR100568
BMOD Entries

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

BMOD0000000417 BMOD0000038729 BMOD0000039396 BMOD0000039752 BMOD0000039925 BMOD0000040245 BMOD0000041031 BMOD0000041993 BMOD0000042098 BMOD0000043218 BMOD0000043639 BMOD0000043798 BMOD0000044125 BMOD0000045541 BMOD0000045577 BMOD0000045632 BMOD0000045686 BMOD0000045896 BMOD0000046004 BMOD0000046022 BMOD0000046950 BMOD0000048414 BMOD0000049080 BMOD0000049945 BMOD0000354387