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/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) Creatine
Creatine
N-Amidinosarcosine
(alpha-Methylguanido)acetic acid
Krebiozon

Database Records for Creatine

Standard InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)

Primary compound name: Creatine 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

bmse000078 bmse000950
CAMP Entries

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

KNA00149 KNA00151 KNA00152 KNA00392 KNA00393 KNA00394 KNA00395 KNA00559 KNA00560 KNA00561 KNA00772 KNA00773 KNA00774 KNA00775 KO002517 KO002518 KO002519 KO002520 KO002521 MT000092 PR100111 PR100534
BMOD Entries

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

BMOD0000000073 BMOD0000000893 BMOD0000000942 BMOD0000039853 BMOD0000040278 BMOD0000041303 BMOD0000041366 BMOD0000041464 BMOD0000045509 BMOD0000045553 BMOD0000045561 BMOD0000045722 BMOD0000045771 BMOD0000045782 BMOD0000045824 BMOD0000045852 BMOD0000045903 BMOD0000045920 BMOD0000045944 BMOD0000046008 BMOD0000046021 BMOD0000046039 BMOD0000046116 BMOD0000049360 BMOD0000049875 BMOD0000111168 BMOD0000208045 BMOD0000353682