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/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) Kynurenic-acid
Kynurenic Acid
Kynurenic Acid
Kynurenic Acid
Kynurenic acid

Database Records for Kynurenic-acid

Standard InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)

Primary compound name: Kynurenic-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

bmse000410
CAMP Entries

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

BML00236 BML00243 BML00250 BML81545 BML81546 BML81547 BML81548 FIO00643 FIO00644 FIO00645 FIO00646 FIO00647 FIO00648 FIO00649 FIO00650 FIO00651 FIO00652 GLS00094 OUF00292 PR100406 PR100864
BMOD Entries

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

BMOD0000000375 BMOD0000026152 BMOD0000026180 BMOD0000026257 BMOD0000026366 BMOD0000026407 BMOD0000026494 BMOD0000026507 BMOD0000026568 BMOD0000026619 BMOD0000026792 BMOD0000038630 BMOD0000046888 BMOD0000047250 BMOD0000047278 BMOD0000047355 BMOD0000047464 BMOD0000047505 BMOD0000047592 BMOD0000047605 BMOD0000047666 BMOD0000047717 BMOD0000047890 BMOD0000049783 BMOD0000049955 BMOD0000052660 BMOD0000052926 BMOD0000053359 BMOD0000053420 BMOD0000053453 BMOD0000053486 BMOD0000053979 BMOD0000116248 BMOD0000281487 BMOD0000354188