News
  • Aug 2018: Initiation.
  • March 2019: Added search by name function.
  • July 2019: Updated Gateway user interface.
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:

If hydrogen atoms are missing from the structure, you can check this box to 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)

You can download an example input file.
4. Submit

Or view an example results page.

Search by name
Search by InChI
Hint: You can use '?' to specify unknown chirality.
InChI Most common names Image
InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9) 6-Aminohexanoic-acid
6-Aminohexanoate
Epsilcapramine
6-Aminohexanoic acid
6-Aminocaproic acid

Database Records for 6-Aminohexanoic-acid

Standard InChI=1S/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)

Primary compound name: 6-Aminohexanoic-acid expand_more
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

bmse000394
CAMP Entries

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

KO000103 KO000104 KO000105 KO000106 KO000107 KO002158 KO002159 KO002160 KO002161 KO002162 KZ000085 PB000469 PB000470 PB000471 PB000472 PR010218 PR100222
BMOD Entries

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

BMOD0000000360 BMOD0000004169 BMOD0000038810 BMOD0000038837 BMOD0000039063 BMOD0000039115 BMOD0000039498 BMOD0000039654 BMOD0000039778 BMOD0000039785 BMOD0000039809 BMOD0000040022 BMOD0000040558 BMOD0000040983 BMOD0000041435 BMOD0000043843 BMOD0000044099 BMOD0000048451 BMOD0000049580 BMOD0000058708 BMOD0000062078 BMOD0000108614 BMOD0000108776 BMOD0000354870