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/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1	L-methionine L-Methionine L-2-Amino-4methylthiobutyric acid Methionine Methionine

Database Records for L-methionine

Standard InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1

Primary compound name: L-methionine

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

bmse000044 bmse000915

CAMP Entries

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

CE000442 CE000443 CE000444 CE000445 CE000446 CE000447 CE000448 CE000449 CE000450 CE000451 CE000452 GLS00029 KNA00077 KNA00078 KNA00079 KNA00080 KNA00300 KNA00301 KNA00302 KNA00303 KO001310 KO001311 KO001312 KO001313 KO001314 KO003332 KO003333 KO003334 KO003335 KO003336 KZ000050 MT000102 OUF00317 OUF01007 PB000440 PB000441 PB000442 PB000443 PR010035 PR030013 PR100030

BMOD Entries

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

BMOD0000000039 BMOD0000000858 BMOD0000007649 BMOD0000038745 BMOD0000038859 BMOD0000039144 BMOD0000039240 BMOD0000039299 BMOD0000039372 BMOD0000039711 BMOD0000040161 BMOD0000040510 BMOD0000040595 BMOD0000040661 BMOD0000041586 BMOD0000042097 BMOD0000042352 BMOD0000043594 BMOD0000043761 BMOD0000044583 BMOD0000044690 BMOD0000044722 BMOD0000044810 BMOD0000044938 BMOD0000044977 BMOD0000044998 BMOD0000045104 BMOD0000045135 BMOD0000045142 BMOD0000045203 BMOD0000045397 BMOD0000045576 BMOD0000045645 BMOD0000045646 BMOD0000045676 BMOD0000045818 BMOD0000045912 BMOD0000045991 BMOD0000046106 BMOD0000046785 BMOD0000047083 BMOD0000048433 BMOD0000048527 BMOD0000049434 BMOD0000117291 BMOD0000117294 BMOD0000117295 BMOD0000292614 BMOD0000354171 BMOD0000366803