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/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14) 5-Methoxy-3-indoleacetic-acid
5-Methoxy-3-indoleaceate
5-Methoxyindoleacetate
5-Methoxy-3-indoleacetic acid
5-Methoxy-3-indoleaceate

Database Records for 5-Methoxy-3-indoleacetic-acid

Standard InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)

Primary compound name: 5-Methoxy-3-indoleacetic-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

bmse000694
CAMP Entries

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

KO001452 KO001453 KO001454 KO001455 KO001456 KO003477 KO003478 KO003479 KO003480 KO003481 KO009067 KO009068 PB000518 PB000519 PB000520 PB000521 PB000522 PB000523
BMOD Entries

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

BMOD0000000647 BMOD0000038828 BMOD0000038903 BMOD0000038918 BMOD0000038995 BMOD0000039072 BMOD0000039139 BMOD0000040232 BMOD0000040297 BMOD0000040642 BMOD0000040856 BMOD0000041333 BMOD0000041562 BMOD0000041767 BMOD0000042850 BMOD0000043066 BMOD0000043651 BMOD0000044287 BMOD0000044324 BMOD0000117814 BMOD0000282939