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/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) Uracil
Uracil
Uracil
2,4-Dihydroxypyrimidine
2,4(1H,3H)-Pyrimidinedione

Database Records for Uracil

Standard InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)

Primary compound name: Uracil 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

bmse000187 bmse000940
CAMP Entries

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

JP008282 JP009498 KO001973 KO001974 KO001975 KO001976 KO001977 OUF00483 PR010100 PR100037 PR100501
BMOD Entries

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

BMOD0000000883 BMOD0000003117 BMOD0000005082 BMOD0000033940 BMOD0000035182 BMOD0000040105 BMOD0000040577 BMOD0000041456 BMOD0000041798 BMOD0000042919 BMOD0000046981 BMOD0000048663 BMOD0000048735 BMOD0000049223 BMOD0000122684 BMOD0000189156 BMOD0000353835