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/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) Indole-3-acetic-acid
Indole-3-acetic acid
Indole-3-acetate
Indoleacetate
Indoleacetic acid

Database Records for Indole-3-acetic-acid

Standard InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)

Primary compound name: Indole-3-acetic-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

bmse000177
CAMP Entries

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

JP001408 KO001226 KO001227 KO001228 KO001229 KO001230 KO003212 KO003213 KO003214 KO003215 KO003216 KZ000036 KZ000142 KZ000143 KZ000144 MT000032 PB000510 PB000511 PB000512 PB000513 PB000514 PR010197 PR010198 PR020128 PR100148 PR100149 PR100570
BMOD Entries

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

BMOD0000000162 BMOD0000005828 BMOD0000033493 BMOD0000038835 BMOD0000038849 BMOD0000038860 BMOD0000038898 BMOD0000039305 BMOD0000039384 BMOD0000039457 BMOD0000039559 BMOD0000039565 BMOD0000039659 BMOD0000039714 BMOD0000040279 BMOD0000040313 BMOD0000040827 BMOD0000041429 BMOD0000042214 BMOD0000043690 BMOD0000043810 BMOD0000043829 BMOD0000045504 BMOD0000048478 BMOD0000048549 BMOD0000048657 BMOD0000048740 BMOD0000049177 BMOD0000049498 BMOD0000115077 BMOD0000151758 BMOD0000353761