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/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11) 3-Hydroxyanthranilic-acid
3-Hydroxyanthranilic acid
3-Hydroxyanthranilic acid
3-Hydroxyanthranilic acid
3-Hydroxyanthranilic acid

Database Records for 3-Hydroxyanthranilic-acid

Standard InChI=1S/C7H7NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,9H,8H2,(H,10,11)

Primary compound name: 3-Hydroxyanthranilic-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

bmse000321
CAMP Entries

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

FIO00668 FIO00669 FIO00670 FIO00671 FIO00672 FIO00673 FIO00674 FIO00675 OUF00049
BMOD Entries

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

BMOD0000000288 BMOD0000005652 BMOD0000026064 BMOD0000026192 BMOD0000026227 BMOD0000026331 BMOD0000026381 BMOD0000026433 BMOD0000026581 BMOD0000026626 BMOD0000046658 BMOD0000047162 BMOD0000047290 BMOD0000047325 BMOD0000047429 BMOD0000047479 BMOD0000047531 BMOD0000047679 BMOD0000047724 BMOD0000101863 BMOD0000196637 BMOD0000354744