Gateway - Search by structure

News

Aug 2018: Initiation.
March 2019: Added search by name function.
July 2019: Updated Gateway user interface.

Search by structure
Search by name
Search by InChI
Selected compound

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:

Generate 3D structure

If hydrogen atoms are missing from the structure, you can check this box to add hydrogen atoms:

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)

Paste your structure here

You can download an example input file.

4. Submit

Or view an example results page.

InChI	Most common names	Image
InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1	L-cysteine L-cysteine L-Cysteine L-2-Amino-3-mercaptopropionic acid Cysteine

Database Records for L-cysteine

Standard InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1

Primary compound name: L-cysteine

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

bmse000034 bmse000975

CAMP Entries

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

GLS00103 KNA00145 KNA00146 KNA00368 KNA00370 KZ000043 KZ000152 KZ000153 OUF00302 OUF01011 PB000436 PB000437 PB000438 PB000439 PR010015 PR030005

BMOD Entries

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

BMOD0000000029 BMOD0000000918 BMOD0000007609 BMOD0000038741 BMOD0000038910 BMOD0000038972 BMOD0000039272 BMOD0000039278 BMOD0000039373 BMOD0000039380 BMOD0000039458 BMOD0000045533 BMOD0000045535 BMOD0000045545 BMOD0000045693 BMOD0000046779 BMOD0000047050 BMOD0000048434 BMOD0000048508 BMOD0000075780 BMOD0000110197 BMOD0000111365 BMOD0000111370 BMOD0000111372 BMOD0000113138 BMOD0000307906 BMOD0000354075