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/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 L-kynurenine
Kynurenine
3-Anthraniloyl-L-alanine
L-Kynurenine
Kynurenine

Database Records for L-kynurenine

Standard InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1

Primary compound name: L-kynurenine 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

bmse000172
CAMP Entries

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

BML81550 BML81551 FIO00638 FIO00639 FIO00640 FIO00641 FIO00642 KO003267 KO003268 KO003269 KO003270 KO003271 KO009016 KO009017 KO009018 KO009019 KO009020 MT000014 OUF00313
BMOD Entries

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

BMOD0000000157 BMOD0000026074 BMOD0000026140 BMOD0000026506 BMOD0000026717 BMOD0000026722 BMOD0000039889 BMOD0000041328 BMOD0000042081 BMOD0000042198 BMOD0000043049 BMOD0000043109 BMOD0000043135 BMOD0000043439 BMOD0000043976 BMOD0000044186 BMOD0000045464 BMOD0000046710 BMOD0000047172 BMOD0000047238 BMOD0000047604 BMOD0000047815 BMOD0000047820 BMOD0000051955 BMOD0000052894 BMOD0000116250 BMOD0000169000 BMOD0000354161