![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
CFF : Summary
Code ![](/pdbe/static/images/help.png)
|
CFF
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
CAFFEINE
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C8 H10 N4 O2
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
194.191 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C2N(c1ncn(c1C(=O)N2C)C)C |
SMILES
|
CACTVS |
3.341 |
Cn1cnc2N(C)C(=O)N(C)C(=O)c12 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
Cn1cnc2c1C(=O)N(C(=O)N2C)C |
Canonical SMILES
|
CACTVS |
3.341 |
Cn1cnc2N(C)C(=O)N(C)C(=O)c12 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
Cn1cnc2c1C(=O)N(C(=O)N2C)C |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | RYYVLZVUVIJVGH-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
24 (14 without Hydrogen)
|
Polymer type ![](/pdbe/static/images/help.png)
|
Bound ligand
|
Type description ![](/pdbe/static/images/help.png)
|
NON-POLYMER
|
Type code ![](/pdbe/static/images/help.png)
|
HETAIN
|
Is modified ![](/pdbe/static/images/help.png)
|
No
|
Standard parent ![](/pdbe/static/images/help.png)
|
Not Assigned
|
Defined at ![](/pdbe/static/images/help.png)
|
2000-05-16
|
Last modified at ![](/pdbe/static/images/help.png)
|
2020-06-17
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|