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/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)	1H-Benzotriazole BENZOTRIAZOLE 1,2,3-BENZOTRIAZOLE 1H-Benzotriazole 1H-Benzotriazole

Database Records for 1H-Benzotriazole

Standard InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)

Primary compound name: 1H-Benzotriazole

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_06_C08

CAMP Entries

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

AU405002 AU405003 EA016601 EA016602 EA016603 EA016604 EA016605 EA016606 EA016607 EA016608 EA016609 EA016610 EA016611 EA016612 EA016613 EA016614 EA016651 EA016652 EA016653 EA016654 EA016655 EA016656 EA016657 EA016658 EA016659 EA016660 EA016661 EA016662 EA016663 EA016664 JP011064 SM819701 SM879903 TUE00161 TUE00162 TUE00163 TUE00165 TUE00166 TUE00167 UF417701 UF417702 UF417703 UF417704

BMOD Entries

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

BMOD0000010113 BMOD0000011273 BMOD0000012135 BMOD0000012214 BMOD0000012276 BMOD0000015413 BMOD0000015633 BMOD0000016203 BMOD0000016313 BMOD0000016392 BMOD0000016606 BMOD0000017670 BMOD0000017720 BMOD0000017769 BMOD0000018180 BMOD0000018357 BMOD0000018558 BMOD0000019250 BMOD0000020050 BMOD0000020660 BMOD0000021830 BMOD0000022194 BMOD0000022734 BMOD0000022788 BMOD0000022836 BMOD0000022887 BMOD0000023011 BMOD0000023098 BMOD0000023418 BMOD0000023521 BMOD0000023581 BMOD0000024508 BMOD0000025133 BMOD0000025915 BMOD0000025936 BMOD0000025949 BMOD0000025958 BMOD0000025970 BMOD0000025977 BMOD0000038095 BMOD0000050095 BMOD0000050703 BMOD0000050788 BMOD0000050857 BMOD0000098308