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/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1	L-ornithine L-Ornithine (S)-2,5-Diaminopentanoic acid (S)-2,5-Diaminovaleric acid (S)-2,5-Diaminopentanoate

Database Records for L-ornithine

Standard InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1

Primary compound name: L-ornithine

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

bmse000162

CAMP Entries

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

GLS00078 KNA00153 KNA00154 KNA00155 KNA00156 KNA00424 KNA00425 KNA00426 KNA00562 KNA00563 KNA00564 KNA00565 KO001532 KO001533 KO001534 KO003632 KO003633 KO003634 KO003635 KO003636 KZ000236 OUF00319 PR010066

BMOD Entries

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

BMOD0000000149 BMOD0000005009 BMOD0000038655 BMOD0000039502 BMOD0000039921 BMOD0000040088 BMOD0000041051 BMOD0000041909 BMOD0000042902 BMOD0000043229 BMOD0000043752 BMOD0000044189 BMOD0000045544 BMOD0000045613 BMOD0000045643 BMOD0000045668 BMOD0000045727 BMOD0000045900 BMOD0000045982 BMOD0000046007 BMOD0000046015 BMOD0000046027 BMOD0000046063 BMOD0000046847 BMOD0000048773 BMOD0000118915 BMOD0000287284 BMOD0000353773