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/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 L-proline
L-Proline
L-proline
L-Proline
L-(-)-Proline

Database Records for L-proline

Standard InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1

Primary compound name: L-proline 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

bmse000047 bmse000947
CAMP Entries

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

CE000622 CE000623 CE000624 CE000625 CE000626 CE000627 CE000628 CE000629 CE000630 CE000631 CE000632 CE000633 CE000634 CE000635 CE000636 CE000637 CE000638 CE000639 GLS00069 JP009492 KNA00021 KNA00022 KNA00023 KNA00024 KNA00455 KNA00456 KNA00457 KNA00458 KO001568 KO001569 KO001570 KO003671 KO003672 KO003673 KO003674 KO003675 KZ000237 KZ000238 ML005301 MT000067 OUF00322 OUF01006 PB000449 PB000450 PB000451 PR010067 PR030015 PR100172 PR100173 PR100585
BMOD Entries

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

BMOD0000000042 BMOD0000000890 BMOD0000032076 BMOD0000038766 BMOD0000038884 BMOD0000038952 BMOD0000038999 BMOD0000039449 BMOD0000039459 BMOD0000039680 BMOD0000039760 BMOD0000039850 BMOD0000040047 BMOD0000040240 BMOD0000041447 BMOD0000042809 BMOD0000043425 BMOD0000044547 BMOD0000044564 BMOD0000044573 BMOD0000044606 BMOD0000044613 BMOD0000044630 BMOD0000044658 BMOD0000044682 BMOD0000044775 BMOD0000044782 BMOD0000044880 BMOD0000044916 BMOD0000044929 BMOD0000044947 BMOD0000045003 BMOD0000045022 BMOD0000045165 BMOD0000045172 BMOD0000045326 BMOD0000045487 BMOD0000045537 BMOD0000045584 BMOD0000045609 BMOD0000045711 BMOD0000045886 BMOD0000046036 BMOD0000046090 BMOD0000046142 BMOD0000046731 BMOD0000047013 BMOD0000048369 BMOD0000048436 BMOD0000048673 BMOD0000049297 BMOD0000049638 BMOD0000119770 BMOD0000119773 BMOD0000119774 BMOD0000307400 BMOD0000353740