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/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10) Anthranilic-acid
Anthranilic acid
2-AA
o-Aminobenzoic acid
Vitamin L1

Database Records for Anthranilic-acid

Standard InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)

Primary compound name: Anthranilic-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

bmse000067 bmse000917
CAMP Entries

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

GLS00049 JP001335 KNA00057 KNA00058 KNA00059 KNA00060 KNA00435 KNA00436 KNA00437 KNA00438 KO000014 KO000015 KO000016 KO000017 KO000018 KO002043 KO002044 KO002045 KO002046 KO002047 KZ000015 OUF00115 PR010099 PR100023 PR100494 SM800901 SM884401
BMOD Entries

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

BMOD0000000062 BMOD0000000860 BMOD0000007884 BMOD0000012228 BMOD0000012423 BMOD0000033328 BMOD0000038692 BMOD0000039374 BMOD0000041204 BMOD0000041259 BMOD0000042115 BMOD0000042366 BMOD0000042423 BMOD0000042936 BMOD0000043201 BMOD0000043237 BMOD0000044040 BMOD0000044299 BMOD0000045614 BMOD0000045781 BMOD0000045791 BMOD0000045838 BMOD0000045877 BMOD0000045888 BMOD0000045913 BMOD0000046056 BMOD0000046807 BMOD0000049389 BMOD0000049767 BMOD0000050001 BMOD0000105051 BMOD0000109765 BMOD0000352846 BMOD0000354491