Molecule Info: Caffeine
Smiles:
Cn1cnc2c1c(=O)n(C)c(=O)n2C


InChIKey:
RYYVLZVUVIJVGH-UHFFFAOYNA-N

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

InChIcol:
1

+info (from its Standard Form):
Caffeine

Complex structures in which this molecule appears :
Complex Structure ID: 35

References in which this molecule is mentioned:

National Center for Biotechnology Information. PubChem Compound Database. None. Information for this molecule was obtained via PubChem API and RDKit tools. None None (None). doi: None.


Ismael Rodríguez-Espigares, Mariona Torrens-Fontanals, et al.. 2020. GPCRmd uncovers the dynamics of the 3D-GPCRome. Nature methods 17 (8). doi: 10.1038/s41592-020-0884-y.



Image of the Specific State: