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/C4H12N2/c5-3-1-2-4-6/h1-6H2 Putrescine (1,4 diaminobutane)
Putrescine
PUTRESCINE
1,4-BUTANEDIAMINE
PUTRESCINE

Database Records for Putrescine (1,4 diaminobutane)

Standard InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2

Primary compound name: Putrescine (1,4 diaminobutane) 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

bmse000109 bmse000862
CAMP Entries

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

JP003996 JP007353 JP007436 KO002423 KO002424 KO002425 KO002426 KO002427 KZ000260 OUF00431 PR010101 PR100038
BMOD Entries

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

BMOD0000000100 BMOD0000000761 BMOD0000000806 BMOD0000034188 BMOD0000036096 BMOD0000038325 BMOD0000039581 BMOD0000040401 BMOD0000041287 BMOD0000041941 BMOD0000042923 BMOD0000043105 BMOD0000047006 BMOD0000048766 BMOD0000048846 BMOD0000119880 BMOD0000275855 BMOD0000354700