Chemical Components in the PDB

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BR8 : Summary

Code

BR8

One-letter code

X

Molecule name

BARBITURIC ACID

Systematic names

ProgramVersionName
ACDLabs 12.01 pyrimidine-2,4,6(1H,3H,5H)-trione
OpenEye OEToolkits 1.9.2 1,3-diazinane-2,4,6-trione

Formula

C4 H4 N2 O3

Formal charge

0

Molecular weight

128.086 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1NC(=O)NC(=O)C1
SMILES CACTVS 3.385 O=C1CC(=O)NC(=O)N1
SMILES OpenEye OEToolkits 1.9.2 C1C(=O)NC(=O)NC1=O
Canonical SMILES CACTVS 3.385 O=C1CC(=O)NC(=O)N1
Canonical SMILES OpenEye OEToolkits 1.9.2 C1C(=O)NC(=O)NC1=O

IUPAC InChI

InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)

IUPAC InChI key

HNYOPLTXPVRDBG-UHFFFAOYSA-N
BR8

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

2012-12-19

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned