Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

URA : Summary

Code

URA

One-letter code

X

Molecule name

URACIL

Systematic names

ProgramVersionName
ACDLabs 10.04 pyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 1.5.0 1H-pyrimidine-2,4-dione

Formula

C4 H4 N2 O2

Formal charge

0

Molecular weight

112.087 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C=CNC(=O)N1
SMILES CACTVS 3.341 O=C1NC=CC(=O)N1
SMILES OpenEye OEToolkits 1.5.0 C1=CNC(=O)NC1=O
Canonical SMILES CACTVS 3.341 O=C1NC=CC(=O)N1
Canonical SMILES OpenEye OEToolkits 1.5.0 C1=CNC(=O)NC1=O

IUPAC InChI

InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)

IUPAC InChI key

ISAKRJDGNUQOIC-UHFFFAOYSA-N
URA

wwPDB Information

Atom count

12 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned