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/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1 DL-serine
L-serine
L-Serine
L-Serine
L-3-Hydroxy-alanine

Database Records for DL-serine

Standard InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1

Primary compound name: DL-serine 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

bmse000048 bmse000222 bmse000867
CAMP Entries

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

CE000490 CE000491 CE000492 CE000493 CE000494 CE000495 CE000496 CE000497 CE000498 CE000499 CE000500 CE000501 CE000502 CE000503 CE000504 GLS00043 GLS00045 KNA00009 KNA00010 KNA00011 KNA00377 KNA00476 KNA00753 KO001780 KO001781 KO001782 KO001783 KO003967 KO003968 KO003969 KO003970 KO003971 KZ000053 KZ000161 OUF00325 OUF00326 OUF01008 PB000399 PB000400 PB000401 PB000402 PR010156 PR030016
BMOD Entries

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

BMOD0000000043 BMOD0000000197 BMOD0000000756 BMOD0000000811 BMOD0000000829 BMOD0000038774 BMOD0000038794 BMOD0000038873 BMOD0000038951 BMOD0000039092 BMOD0000039153 BMOD0000039454 BMOD0000039580 BMOD0000040090 BMOD0000040504 BMOD0000040594 BMOD0000041013 BMOD0000041613 BMOD0000041885 BMOD0000043063 BMOD0000043512 BMOD0000043950 BMOD0000044550 BMOD0000044601 BMOD0000044652 BMOD0000044655 BMOD0000044768 BMOD0000044846 BMOD0000044871 BMOD0000044919 BMOD0000044941 BMOD0000044976 BMOD0000045059 BMOD0000045064 BMOD0000045146 BMOD0000045161 BMOD0000045220 BMOD0000045732 BMOD0000045760 BMOD0000045767 BMOD0000045964 BMOD0000046010 BMOD0000046058 BMOD0000046810 BMOD0000046816 BMOD0000046885 BMOD0000049078 BMOD0000049486 BMOD0000121075 BMOD0000121084 BMOD0000121089 BMOD0000121091 BMOD0000247426 BMOD0000353753 BMOD0000376886