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/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) Taurine
Taurine
2-Aminoethanesulfonic acid
Aminoethylsulfonic acid
Taurine

Database Records for Taurine

Standard InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)

Primary compound name: Taurine 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

bmse000120 bmse000863
CAMP Entries

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

KNA00033 KNA00034 KNA00035 KNA00036 KNA00272 KNA00273 KNA00274 KNA00275 KNA00479 KNA00480 KNA00481 KNA00482 KNA00668 KNA00669 KNA00670 KNA00671 KO001872 KO001873 KO001874 KO001875 KO001876 KO004077 KO004078 KO004079 KO004080 KO004081 KZ000076 OUF00470 PR010028 PR100200
BMOD Entries

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

BMOD0000000110 BMOD0000000752 BMOD0000000807 BMOD0000004235 BMOD0000039618 BMOD0000039658 BMOD0000039890 BMOD0000040367 BMOD0000041319 BMOD0000041699 BMOD0000041828 BMOD0000042798 BMOD0000043339 BMOD0000044022 BMOD0000044147 BMOD0000045581 BMOD0000045591 BMOD0000045656 BMOD0000045663 BMOD0000045704 BMOD0000045708 BMOD0000045718 BMOD0000045821 BMOD0000045831 BMOD0000045950 BMOD0000045958 BMOD0000045978 BMOD0000045979 BMOD0000046013 BMOD0000046060 BMOD0000046112 BMOD0000047088 BMOD0000049397 BMOD0000049421 BMOD0000060000 BMOD0000121749 BMOD0000186368