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/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 Caffeine
Caffeine
Caffeine
Caffeine
Caffeine

Database Records for Caffeine

Standard InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3

Primary compound name: Caffeine 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

bmse000206
CAMP Entries

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

BML00696 BML00705 BML00714 BML80860 BML80862 EA030301 EA030302 EA030303 EA030304 EA030305 EA030306 EA030307 EA030308 EA030309 EA030310 EA030311 EA030312 EA030313 EA030314 FIO00568 FIO00569 FIO00570 FIO00571 FIO00572 JEL00040 JP000558 JP003158 JP003477 JP003511 JP003788 KO002537 KO002538 KO002539 KO002540 KO002541 KZ000017 KZ000113 MT000087 OUF00133 PB003781 PB003782 PB003783 PR010011 PR100025 PR100026 SM866601 UF408901 UF408902 UF408903 UF408904
BMOD Entries

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

BMOD0000000186 BMOD0000003828 BMOD0000012673 BMOD0000015779 BMOD0000017740 BMOD0000018257 BMOD0000018727 BMOD0000018911 BMOD0000019116 BMOD0000019369 BMOD0000019531 BMOD0000019652 BMOD0000021518 BMOD0000023935 BMOD0000024027 BMOD0000024266 BMOD0000025616 BMOD0000026136 BMOD0000026403 BMOD0000026435 BMOD0000026533 BMOD0000026591 BMOD0000028779 BMOD0000031924 BMOD0000033254 BMOD0000035457 BMOD0000037106 BMOD0000039029 BMOD0000039070 BMOD0000039262 BMOD0000039337 BMOD0000039436 BMOD0000039594 BMOD0000040660 BMOD0000042341 BMOD0000042486 BMOD0000042844 BMOD0000043899 BMOD0000045444 BMOD0000046919 BMOD0000047234 BMOD0000047501 BMOD0000047533 BMOD0000047631 BMOD0000047689 BMOD0000048405 BMOD0000048523 BMOD0000049076 BMOD0000050109 BMOD0000050442 BMOD0000050668 BMOD0000050808 BMOD0000051667 BMOD0000052225 BMOD0000053167 BMOD0000053621 BMOD0000053938 BMOD0000110794 BMOD0000194348 BMOD0000354826