Chemical Components in the PDB

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ODF : Summary

Code

ODF

One-letter code

X

Molecule name

5-oxidanyl-1~{H}-pyrimidine-2,4-dione

Synonyms

5-Hydroxy-2,4(1H,3H)-pyrimidinedion

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-oxidanyl-1~{H}-pyrimidine-2,4-dione

Formula

C4 H4 N2 O3

Formal charge

0

Molecular weight

128.086 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC1=CNC(=O)NC1=O
SMILES OpenEye OEToolkits 2.0.7 C1=C(C(=O)NC(=O)N1)O
Canonical SMILES CACTVS 3.385 OC1=CNC(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C1=C(C(=O)NC(=O)N1)O

IUPAC InChI

InChI=1S/C4H4N2O3/c7-2-1-5-4(9)6-3(2)8/h1,7H,(H2,5,6,8,9)

IUPAC InChI key

OFJNVANOCZHTMW-UHFFFAOYSA-N
ODF

wwPDB Information

Atom count

13 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-01-31

Last modified at

2023-07-07

Status

Released

Obsoleted

Not Assigned