Chemical Components in the PDB

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UQA : Summary

Code

UQA

One-letter code

X

Molecule name

5-ethyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione

Synonyms

Phenobarbital

Systematic names

ProgramVersionName
ACDLabs 12.01 5-ethyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione
OpenEye OEToolkits 2.0.7 5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione

Formula

C12 H12 N2 O3

Formal charge

0

Molecular weight

232.235 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCC1(C(NC(=O)NC1=O)=O)c2ccccc2
SMILES CACTVS 3.385 CCC1(C(=O)NC(=O)NC1=O)c2ccccc2
SMILES OpenEye OEToolkits 2.0.7 CCC1(C(=O)NC(=O)NC1=O)c2ccccc2
Canonical SMILES CACTVS 3.385 CCC1(C(=O)NC(=O)NC1=O)c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 CCC1(C(=O)NC(=O)NC1=O)c2ccccc2

IUPAC InChI

InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)

IUPAC InChI key

DDBREPKUVSBGFI-UHFFFAOYSA-N
UQA

wwPDB Information

Atom count

29 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-05-27

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned