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/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 L-leucine
L-Leucine
2-Amino-4-methylvaleric acid
(2S)-alpha-Leucine
(2S)-alpha-2-Amino-4-methylvaleric acid

Database Records for L-leucine

Standard InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1

Primary compound name: L-leucine 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

bmse000042
CAMP Entries

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

BML81125 BML81126 BML81127 CE000681 CE000682 CE000683 CE000684 CE000685 CE000686 CE000687 CE000688 CE000689 CE000690 GLS00004 JP005747 KNA00126 KNA00361 KO001261 KO001262 KO001263 KO001264 KO003277 KO003278 KO003279 KO003280 KO003281 KZ000049 KZ000158 KZ000159 MT000117 OUF00305 OUF01003 PB000392 PB000393 PB000394 PR010034 PR030011 PR100496
BMOD Entries

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

BMOD0000000037 BMOD0000000863 BMOD0000003823 BMOD0000028932 BMOD0000038783 BMOD0000038891 BMOD0000039030 BMOD0000039233 BMOD0000039418 BMOD0000039452 BMOD0000039563 BMOD0000039663 BMOD0000039668 BMOD0000040423 BMOD0000041363 BMOD0000041673 BMOD0000042024 BMOD0000042432 BMOD0000043453 BMOD0000044108 BMOD0000044546 BMOD0000044597 BMOD0000044705 BMOD0000044767 BMOD0000044802 BMOD0000044948 BMOD0000044961 BMOD0000045027 BMOD0000045047 BMOD0000045085 BMOD0000045503 BMOD0000045585 BMOD0000045625 BMOD0000046686 BMOD0000047056 BMOD0000049450 BMOD0000049689 BMOD0000049765 BMOD0000051876 BMOD0000052036 BMOD0000052404 BMOD0000116517 BMOD0000116520 BMOD0000116521 BMOD0000311152 BMOD0000354163 BMOD0000376838