Chemical Components in the PDB

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UNC : Summary

Code

UNC

One-letter code

X

Molecule name

5-AMINO-6-NITROPYRIMIDINE-2,4(1H,3H)-DIONE

Systematic names

ProgramVersionName
ACDLabs 10.04 5-amino-6-nitropyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 1.5.0 5-amino-6-nitro-1H-pyrimidine-2,4-dione

Formula

C4 H4 N4 O4

Formal charge

0

Molecular weight

172.099 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=[N+]([O-])C1=C(C(=O)NC(=O)N1)N
SMILES CACTVS 3.341 NC1=C(NC(=O)NC1=O)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 C1(=C(NC(=O)NC1=O)[N+](=O)[O-])N
Canonical SMILES CACTVS 3.341 NC1=C(NC(=O)NC1=O)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1(=C(NC(=O)NC1=O)[N+](=O)[O-])N

IUPAC InChI

InChI=1S/C4H4N4O4/c5-1-2(8(11)12)6-4(10)7-3(1)9/h5H2,(H2,6,7,9,10)

IUPAC InChI key

CLOSWQFGCBFNCK-UHFFFAOYSA-N
UNC

wwPDB Information

Atom count

16 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-10-28

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned