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/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3	Butyl 4-hydroxybenzoate BUTYL 4-HYDROXYBENZOATE Butylparaben 4-Hydroxybenzoate-buthyl Butylparaben

Database Records for Butyl 4-hydroxybenzoate

Standard InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3

Primary compound name: Butyl 4-hydroxybenzoate

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_07_G04

CAMP Entries

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

JP000075 JP010884 SM863955 UF415801 UF415802 UF415803 UF415804 UF415851 UF415852 UF415853 UF415854 UF423401 UF423402 UF423403 UF423404 UF423451 UF423452 UF423453 UF423454

BMOD Entries

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

BMOD0000004391 BMOD0000010229 BMOD0000012379 BMOD0000027953 BMOD0000035275 BMOD0000050032 BMOD0000050116 BMOD0000050117 BMOD0000050216 BMOD0000050244 BMOD0000050258 BMOD0000050426 BMOD0000050475 BMOD0000050497 BMOD0000050547 BMOD0000050551 BMOD0000050641 BMOD0000050691 BMOD0000050718 BMOD0000050749 BMOD0000050825 BMOD0000100359 BMOD0000138506 BMOD0000365530