Chemical Components in the PDB

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8NX : Summary

Code

8NX

One-letter code

X

Molecule name

8-nitro-3,7-dihydro-1H-purine-2,6-dione

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 8-nitro-3,7-dihydropurine-2,6-dione

Formula

C5 H3 N5 O4

Formal charge

0

Molecular weight

197.108 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 [O-][N+](=O)c1[nH]c2C(=O)NC(=O)Nc2n1
SMILES OpenEye OEToolkits 1.7.0 c12c(nc([nH]1)[N+](=O)[O-])NC(=O)NC2=O
Canonical SMILES CACTVS 3.352 [O-][N+](=O)c1[nH]c2C(=O)NC(=O)Nc2n1
Canonical SMILES OpenEye OEToolkits 1.7.0 c12c(nc([nH]1)[N+](=O)[O-])NC(=O)NC2=O

IUPAC InChI

InChI=1S/C5H3N5O4/c11-3-1-2(8-5(12)9-3)7-4(6-1)10(13)14/h(H3,6,7,8,9,11,12)

IUPAC InChI key

LXDVSSPKQAHSGS-UHFFFAOYSA-N
8NX

wwPDB Information

Atom count

17 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-02-03

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned