Chemical Components in the PDB

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URB : Summary

Code

URB

One-letter code

X

Molecule name

5-bromopyrimidine-2,4(1H,3H)-dione

Synonyms

5-bromouracil

Systematic names

ProgramVersionName
ACDLabs 10.04 5-bromopyrimidine-2,4(1H,3H)-dione
OpenEye OEToolkits 1.5.0 5-bromo-1H-pyrimidine-2,4-dione

Formula

C4 H3 Br N2 O2

Formal charge

0

Molecular weight

190.983 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 BrC1=CNC(=O)NC1=O
SMILES CACTVS 3.341 BrC1=CNC(=O)NC1=O
SMILES OpenEye OEToolkits 1.5.0 C1=C(C(=O)NC(=O)N1)Br
Canonical SMILES CACTVS 3.341 BrC1=CNC(=O)NC1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1=C(C(=O)NC(=O)N1)Br

IUPAC InChI

InChI=1S/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)

IUPAC InChI key

LQLQRFGHAALLLE-UHFFFAOYSA-N
URB

wwPDB Information

Atom count

12 (9 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-04-25

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned