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/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 L-Valine
L-valine
2-Amino-3-methylbutyric acid
L-Valine
Val

Database Records for L-Valine

Standard InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1

Primary compound name: L-Valine 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

bmse000052 bmse000860
CAMP Entries

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

CE000562 CE000563 CE000564 CE000565 CE000566 CE000567 CE000568 CE000569 CE000570 CE000571 CE000572 CE000573 CE000574 CE000575 CE000576 CE000577 CE000578 CE000579 GLS00011 GLS00012 GLS00035 KNA00025 KNA00026 KNA00027 KNA00028 KNA00232 KNA00233 KNA00234 KNA00235 KO001988 KO001989 KO001990 KO004251 KO004252 KO004253 KO004254 KO004255 KZ000240 KZ000241 MT000075 OUF00199 OUF00333 OUF00334 OUF01002 PB000388 PB000389 PB000390 PB000391 PR010070 PR030020 PR100176 PR100588
BMOD Entries

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

BMOD0000000047 BMOD0000000758 BMOD0000000804 BMOD0000038691 BMOD0000038720 BMOD0000038788 BMOD0000038855 BMOD0000039111 BMOD0000039214 BMOD0000039237 BMOD0000039480 BMOD0000039634 BMOD0000040627 BMOD0000041220 BMOD0000042189 BMOD0000043353 BMOD0000043674 BMOD0000043709 BMOD0000044019 BMOD0000044153 BMOD0000044560 BMOD0000044570 BMOD0000044703 BMOD0000044728 BMOD0000044741 BMOD0000044774 BMOD0000044791 BMOD0000044792 BMOD0000044862 BMOD0000044901 BMOD0000044906 BMOD0000044950 BMOD0000044965 BMOD0000045014 BMOD0000045024 BMOD0000045089 BMOD0000045163 BMOD0000045188 BMOD0000045466 BMOD0000045547 BMOD0000045580 BMOD0000045623 BMOD0000045654 BMOD0000045752 BMOD0000045805 BMOD0000045976 BMOD0000045999 BMOD0000046754 BMOD0000046802 BMOD0000046947 BMOD0000047002 BMOD0000049115 BMOD0000049170 BMOD0000049180 BMOD0000049779 BMOD0000122811 BMOD0000122814 BMOD0000122815 BMOD0000341378 BMOD0000354322