Chemical Components in the PDB

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BRG : Summary

Code

BRG

One-letter code

X

Molecule name

8-BROMOGUANINE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-amino-8-bromo-1,7-dihydro-6H-purin-6-one
OpenEye OEToolkits 1.5.0 2-amino-8-bromo-1,7-dihydropurin-6-one

Formula

C5 H4 Br N5 O

Formal charge

0

Molecular weight

230.022 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2NC(=Nc1nc(Br)nc12)N
SMILES CACTVS 3.341 NC1=Nc2nc(Br)[nH]c2C(=O)N1
SMILES OpenEye OEToolkits 1.5.0 c12c(nc([nH]1)Br)N=C(NC2=O)N
Canonical SMILES CACTVS 3.341 NC1=Nc2nc(Br)[nH]c2C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.5.0 c12c(nc([nH]1)Br)N=C(NC2=O)N

IUPAC InChI

InChI=1S/C5H4BrN5O/c6-4-8-1-2(9-4)10-5(7)11-3(1)12/h(H4,7,8,9,10,11,12)

IUPAC InChI key

CRYCZDRIXVHNQB-UHFFFAOYSA-N
BRG

wwPDB Information

Atom count

16 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2002-06-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned