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/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2	Dopamine Dopamine 4-(2-Aminoethyl)benzene-1,2-diol 2-(3,4-Dihydroxyphenyl)ethylamine 4-(2-Aminoethyl)-1,2-benzenediol

Database Records for Dopamine

Standard InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2

Primary compound name: Dopamine

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

bmse000909 bmse000933

CAMP Entries

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

EQ329901 EQ329902 EQ329903 EQ329904 EQ329905 EQ329906 EQ329951 EQ329952 EQ329953 EQ329954 EQ329955 EQ329956 KO000579 KO000580 KO000581 KO000582 KO000583 KO002687 KO002688 KO002689 KO002690 KO002691 KO003148 KO003149 KO003150 KO003151 KO003152 OUF00207 PB000478 PB000479 PB000480 PB000481 PB000482

BMOD Entries

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

BMOD0000000852 BMOD0000000876 BMOD0000015800 BMOD0000017229 BMOD0000018285 BMOD0000020008 BMOD0000020030 BMOD0000020642 BMOD0000022295 BMOD0000022763 BMOD0000023331 BMOD0000024461 BMOD0000024652 BMOD0000025656 BMOD0000038806 BMOD0000039034 BMOD0000039045 BMOD0000039096 BMOD0000039168 BMOD0000040709 BMOD0000040951 BMOD0000041061 BMOD0000041877 BMOD0000042186 BMOD0000042285 BMOD0000042830 BMOD0000042913 BMOD0000043065 BMOD0000043463 BMOD0000043601 BMOD0000043623 BMOD0000043626 BMOD0000043770 BMOD0000043972 BMOD0000047008 BMOD0000057219 BMOD0000116493 BMOD0000353043 BMOD0000353687