Chemical Components in the PDB

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TEP : Summary

Code

TEP

One-letter code

X

Molecule name

THEOPHYLLINE

Systematic names

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

Formula

C7 H8 N4 O2

Formal charge

0

Molecular weight

180.164 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2N(c1ncnc1C(=O)N2C)C
SMILES CACTVS 3.341 CN1C(=O)N(C)c2nc[nH]c2C1=O
SMILES OpenEye OEToolkits 1.5.0 CN1c2c([nH]cn2)C(=O)N(C1=O)C
Canonical SMILES CACTVS 3.341 CN1C(=O)N(C)c2nc[nH]c2C1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CN1c2c([nH]cn2)C(=O)N(C1=O)C

IUPAC InChI

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

IUPAC InChI key

ZFXYFBGIUFBOJW-UHFFFAOYSA-N
TEP

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

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned