Chemical Components in the PDB

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CFF : Summary

Code

CFF

One-letter code

X

Molecule name

CAFFEINE

Synonyms

3,7-DIHYDRO-1,3,7-TRIMETHYL-1H-PURINE-2,6-DIONE

Systematic names

ProgramVersionName
ACDLabs 10.04 1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione
OpenEye OEToolkits 1.5.0 1,3,7-trimethylpurine-2,6-dione

Formula

C8 H10 N4 O2

Formal charge

0

Molecular weight

194.191 Da

SMILES

TypeProgramVersionDescriptor
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

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

RYYVLZVUVIJVGH-UHFFFAOYSA-N
CFF

wwPDB Information

Atom count

24 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-05-16

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned