Chemical Components in the PDB

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37T : Summary

Code

37T

One-letter code

X

Molecule name

THEOBROMINE

Synonyms

3,7-DIMETHYLXANTHINE
3,7-DIMETHYLPURINE-2,6-DIONE

Systematic names

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

Formula

C7 H8 N4 O2

Formal charge

0

Molecular weight

180.164 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2N(c1ncn(c1C(=O)N2)C)C
SMILES CACTVS 3.341 Cn1cnc2N(C)C(=O)NC(=O)c12
SMILES OpenEye OEToolkits 1.5.0 Cn1cnc2c1C(=O)NC(=O)N2C
Canonical SMILES CACTVS 3.341 Cn1cnc2N(C)C(=O)NC(=O)c12
Canonical SMILES OpenEye OEToolkits 1.5.0 Cn1cnc2c1C(=O)NC(=O)N2C

IUPAC InChI

InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)

IUPAC InChI key

YAPQBXQYLJRXSA-UHFFFAOYSA-N
37T

wwPDB Information

Atom count

21 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-03-02

Last modified at

2020-05-26

Status

Released

Obsoleted

Not Assigned