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/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) Niacin
Nicotinic acid
Vitamin B3
Niacin
Nicotinate

Database Records for Niacin

Standard InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)

Primary compound name: Niacin 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

bmse000104
CAMP Entries

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

FIO00515 FIO00516 FIO00517 FIO00518 FIO00519 JP005708 KO001502 KO001503 KO001504 KO001505 KO001506 KO003587 KO003588 KO003589 KO003590 KO003591 KZ000065 KZ000167 OUF00390 PR010189 PR100045 PR100046 PR100505
BMOD Entries

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

BMOD0000000095 BMOD0000004810 BMOD0000005811 BMOD0000026098 BMOD0000026255 BMOD0000026372 BMOD0000026485 BMOD0000026759 BMOD0000029030 BMOD0000039507 BMOD0000039567 BMOD0000040218 BMOD0000040219 BMOD0000040338 BMOD0000041653 BMOD0000042160 BMOD0000042564 BMOD0000042576 BMOD0000043026 BMOD0000044161 BMOD0000044281 BMOD0000046764 BMOD0000047196 BMOD0000047353 BMOD0000047470 BMOD0000047583 BMOD0000047857 BMOD0000048752 BMOD0000048783 BMOD0000049628 BMOD0000049999 BMOD0000118245 BMOD0000331397 BMOD0000354752