Chemical Components in the PDB

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R6O : Summary

Code

R6O

One-letter code

X

Molecule name

6-bromo-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carbonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 6-bromo-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carbonitrile
OpenEye OEToolkits 2.0.7 6-bromanyl-3-oxidanyl-4-oxidanylidene-1~{H}-pyridine-2-carbonitrile

Formula

C6 H3 Br N2 O2

Formal charge

0

Molecular weight

215.004 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC1=C(C#N)NC(Br)=CC1=O
SMILES CACTVS 3.385 OC1=C(NC(=CC1=O)Br)C#N
SMILES OpenEye OEToolkits 2.0.7 C1=C(NC(=C(C1=O)O)C#N)Br
Canonical SMILES CACTVS 3.385 OC1=C(NC(=CC1=O)Br)C#N
Canonical SMILES OpenEye OEToolkits 2.0.7 C1=C(NC(=C(C1=O)O)C#N)Br

IUPAC InChI

InChI=1S/C6H3BrN2O2/c7-5-1-4(10)6(11)3(2-8)9-5/h1,11H,(H,9,10)

IUPAC InChI key

KEYHJKGQZKFPDL-UHFFFAOYSA-N
R6O

wwPDB Information

Atom count

14 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-21

Last modified at

2022-12-16

Status

Released

Obsoleted

Not Assigned