Chemical Components in the PDB

pdbe.org/chem
spacer

5NU : Summary

Code

5NU

One-letter code

X

Molecule name

5-nitrouracil

Systematic names

ProgramVersionName
ACDLabs 12.01 5-nitropyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 1.7.6 5-nitro-1H-pyrimidine-2,4-dione

Formula

C4 H3 N3 O4

Formal charge

0

Molecular weight

157.084 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C([N+]([O-])=O)=CNC(=O)N1
SMILES CACTVS 3.370 [O-][N+](=O)C1=CNC(=O)NC1=O
SMILES OpenEye OEToolkits 1.7.6 C1=C(C(=O)NC(=O)N1)[N+](=O)[O-]
Canonical SMILES CACTVS 3.370 [O-][N+](=O)C1=CNC(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 1.7.6 C1=C(C(=O)NC(=O)N1)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C4H3N3O4/c8-3-2(7(10)11)1-5-4(9)6-3/h1H,(H2,5,6,8,9)

IUPAC InChI key

TUARVSWVPPVUGS-UHFFFAOYSA-N
5NU

wwPDB Information

Atom count

14 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-10-25

Last modified at

2013-09-06

Status

Released

Obsoleted

Not Assigned