Chemical Components in the PDB

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EXU : Summary

Code

EXU

One-letter code

X

Molecule name

1,3,7-trimethyl-9H-purine-2,6,8-trione

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 1,3,7-trimethyl-9~{H}-purine-2,6,8-trione

Formula

C8 H10 N4 O3

Formal charge

0

Molecular weight

210.19 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN1C(=O)N(C)C2=C(N(C)C(=O)N2)C1=O
SMILES OpenEye OEToolkits 2.0.7 CN1C2=C(NC1=O)N(C(=O)N(C2=O)C)C
Canonical SMILES CACTVS 3.385 CN1C(=O)N(C)C2=C(N(C)C(=O)N2)C1=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1C2=C(NC1=O)N(C(=O)N(C2=O)C)C

IUPAC InChI

InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)

IUPAC InChI key

BYXCFUMGEBZDDI-UHFFFAOYSA-N
EXU

wwPDB Information

Atom count

25 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-02-18

Last modified at

2020-02-28

Status

Released

Obsoleted

Not Assigned