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/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1 L-cysteinesulfinic-acid
Cysteine sulfinate
3-Sulfinoalanine
3-Sulfino-L-alanine
L-Cysteinesulfinic acid

Database Records for L-cysteinesulfinic-acid

Standard InChI=1S/C3H7NO4S/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)(H,7,8)/t2-/m0/s1

Primary compound name: L-cysteinesulfinic-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

bmse000706
CAMP Entries

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

GLS00075 KNA00129 KNA00130 KNA00332 KNA00333 KNA00534 KNA00535 KNA00720 KNA00721 KO000396 KO000397 KO000398 KO000399 KO000400 KO002532 KO002533 KO002534 KO002535 KO002536 OUF00303
BMOD Entries

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

BMOD0000000659 BMOD0000038770 BMOD0000040127 BMOD0000040436 BMOD0000040532 BMOD0000041094 BMOD0000041772 BMOD0000041933 BMOD0000042694 BMOD0000043444 BMOD0000043753 BMOD0000043988 BMOD0000045540 BMOD0000045546 BMOD0000045626 BMOD0000045895 BMOD0000045972 BMOD0000046062 BMOD0000046080 BMOD0000046088 BMOD0000046846 BMOD0000111194 BMOD0000111212 BMOD0000162054 BMOD0000375425