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/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)	Creatinine Creatinine Creatinine 2-Amino-1-methylimidazolidin-4-one 2-Imino-1-methylimidazolidin-4-one

Database Records for Creatinine

Standard InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)

Primary compound name: Creatinine

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

bmse000155

CAMP Entries

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

KO000421 KO000422 KO000423 KO000424 KO000425 KO002547 KO002548 KO002549 KO002550 KO002551 MT000127 OUF00145 PR100112 SM868004 UF412501 UF412502 UF412503 UF412504

BMOD Entries

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

BMOD0000000142 BMOD0000000736 BMOD0000000944 BMOD0000003602 BMOD0000012556 BMOD0000039682 BMOD0000039742 BMOD0000039900 BMOD0000041251 BMOD0000041589 BMOD0000042321 BMOD0000042492 BMOD0000043276 BMOD0000043664 BMOD0000044078 BMOD0000045525 BMOD0000046817 BMOD0000048596 BMOD0000050057 BMOD0000050263 BMOD0000050412 BMOD0000050805 BMOD0000223157 BMOD0000354065