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/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6) 2-Aminoethylphosphonic-acid
2-Aminoethylphosphonic acid
Ciliatine
2-Aminoethylphosphonate
(2-Aminoethyl)phosphonate

Database Records for 2-Aminoethylphosphonic-acid

Standard InChI=1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)

Primary compound name: 2-Aminoethylphosphonic-acid 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

bmse000309
CAMP Entries

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

KO000108 KO000109 KO000110 KO000111 KO000112 KO002168 KO002169 KO002170 KO002171 KO002172 KZ000004 KZ000095 OUF00137 PR010125 PR100079 PR100520
BMOD Entries

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

BMOD0000000276 BMOD0000007307 BMOD0000039388 BMOD0000039577 BMOD0000040180 BMOD0000040184 BMOD0000040736 BMOD0000040937 BMOD0000042212 BMOD0000042247 BMOD0000042277 BMOD0000042279 BMOD0000042313 BMOD0000044290 BMOD0000046960 BMOD0000048889 BMOD0000048907 BMOD0000049820 BMOD0000119182 BMOD0000316822 BMOD0000359872