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/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 L-lysine
L-lysine
2,6-diaminohexanoic acid
L-(+)-Lysine
Lys

Database Records for L-lysine

Standard InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1

Primary compound name: L-lysine 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

bmse000043 bmse000914
CAMP Entries

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

GLS00119 GLS00120 KNA00069 KNA00070 KNA00071 KNA00072 KNA00256 KNA00258 KO001265 KO001266 KO001267 KO001268 KO001269 KO003282 KO003283 KO003284 KO003285 KO003286 KZ000234 ML004701 MT000133 OUF00315 OUF01014 PB000426 PB000427 PB000428 PB000429 PB000430 PR010062 PR030012 PR100167 PR100322 PR100756
BMOD Entries

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

BMOD0000000038 BMOD0000000857 BMOD0000005573 BMOD0000005681 BMOD0000038667 BMOD0000038703 BMOD0000038929 BMOD0000039019 BMOD0000039141 BMOD0000039245 BMOD0000039273 BMOD0000039494 BMOD0000040074 BMOD0000040251 BMOD0000040511 BMOD0000040766 BMOD0000041553 BMOD0000042108 BMOD0000042622 BMOD0000042939 BMOD0000043326 BMOD0000043484 BMOD0000045349 BMOD0000045458 BMOD0000045571 BMOD0000045629 BMOD0000045707 BMOD0000045917 BMOD0000046018 BMOD0000046065 BMOD0000046672 BMOD0000047021 BMOD0000048342 BMOD0000048671 BMOD0000049054 BMOD0000049207 BMOD0000049586 BMOD0000116917 BMOD0000116919 BMOD0000286670 BMOD0000353751 BMOD0000355447