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/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) Nicotinamide
NICOTINAMIDE
Niacinamide
Nicotinamide
Nicotinamide

Database Records for Nicotinamide

Standard InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)

Primary compound name: Nicotinamide 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

bmse000281
CAMP Entries

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

GLS00132 JP005706 JP010812 KO003582 KO003583 KO003584 KO003585 KO003586 KZ000064 ML005101 OUF00389 PR010181 PR100181 PR100182 PR100401 PR100402
BMOD Entries

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

BMOD0000000249 BMOD0000005059 BMOD0000030187 BMOD0000036826 BMOD0000038763 BMOD0000039639 BMOD0000041160 BMOD0000041568 BMOD0000042225 BMOD0000042739 BMOD0000042953 BMOD0000045375 BMOD0000046853 BMOD0000048450 BMOD0000048454 BMOD0000048920 BMOD0000049362 BMOD0000050000 BMOD0000118062 BMOD0000213920 BMOD0000354695