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/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 L-phenylalanine
L-Phenylalanine
L-Phenylalanine
L-(-)-Phenylalanine
Phe

Database Records for L-phenylalanine

Standard InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1

Primary compound name: L-phenylalanine 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

bmse000045 bmse000900 bmse000921
CAMP Entries

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

CE000036 CE000037 CE000038 CE000039 CE000040 CE000277 CE000278 CE000279 CE000280 CE000281 CE000282 CE000283 CE000284 CE000285 GLS00057 KNA00089 KNA00090 KNA00091 KNA00092 KNA00384 KNA00385 KNA00386 KNA00387 KNA00760 KNA00761 KO001563 KO001564 KO001565 KO001566 KO001567 KO003666 KO003667 KO003668 KO003669 KO003670 KZ000052 MT000018 OUF00320 OUF01009 PB000407 PB000408 PB000409 PB006064 PB006065 PB006081 PR010036 PR030014 PR100031 PR100032 PR100497
BMOD Entries

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

BMOD0000000040 BMOD0000000843 BMOD0000000864 BMOD0000000958 BMOD0000038705 BMOD0000038815 BMOD0000038883 BMOD0000039069 BMOD0000039103 BMOD0000039188 BMOD0000039212 BMOD0000039574 BMOD0000040291 BMOD0000040453 BMOD0000040508 BMOD0000041500 BMOD0000042578 BMOD0000042630 BMOD0000043030 BMOD0000043182 BMOD0000043272 BMOD0000043509 BMOD0000044537 BMOD0000044576 BMOD0000044595 BMOD0000044704 BMOD0000044784 BMOD0000044821 BMOD0000044824 BMOD0000044863 BMOD0000044921 BMOD0000045075 BMOD0000045132 BMOD0000045155 BMOD0000045190 BMOD0000045219 BMOD0000045453 BMOD0000045538 BMOD0000045593 BMOD0000045608 BMOD0000045744 BMOD0000045889 BMOD0000045893 BMOD0000045947 BMOD0000045975 BMOD0000046055 BMOD0000046100 BMOD0000046943 BMOD0000047082 BMOD0000049011 BMOD0000049530 BMOD0000049775 BMOD0000049936 BMOD0000049968 BMOD0000119478 BMOD0000119481 BMOD0000119482 BMOD0000272545 BMOD0000353738