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/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 L-Homoserine
L-Homoserine
2-Amino-4-hydroxybutyric acid
L-Homoserine
2-Amino-4-hydroxybutyric acid

Database Records for L-Homoserine

Standard InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1

Primary compound name: L-Homoserine 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

bmse000040
CAMP Entries

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

KNA00141 KNA00142 KNA00143 KNA00340 KNA00341 KNA00342 KNA00554 KNA00555 KNA00728 KNA00729 KNA00730 KO003059 KO003060 KO003061 KO003062 KZ000228 PR100294 PR100726
BMOD Entries

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

BMOD0000000035 BMOD0000039555 BMOD0000040273 BMOD0000042945 BMOD0000043374 BMOD0000043812 BMOD0000045579 BMOD0000045592 BMOD0000045664 BMOD0000045700 BMOD0000045897 BMOD0000045925 BMOD0000045928 BMOD0000045953 BMOD0000045954 BMOD0000046001 BMOD0000046043 BMOD0000048827 BMOD0000048993 BMOD0000114838 BMOD0000347057 BMOD0000354192