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/C7H8N2/c8-4-3-7-9-5-1-2-6-9/h1-2,5-6H,3,7H2	3-(1H-pyrrol-1-yl)propanenitrile

Database Records for 3-(1H-pyrrol-1-yl)propanenitrile

Standard InChI=1S/C7H8N2/c8-4-3-7-9-5-1-2-6-9/h1-2,5-6H,3,7H2

Compound name: 3-(1H-pyrrol-1-yl)propanenitrile

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

Maybridge_Ro3_Fragment_01_B11

BMOD Entries

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

BMOD0000009696