Chemical Components in the PDB

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NNO : Summary

Code

NNO

One-letter code

X

Molecule name

6-HYDROXYISONICOTINIC ACID N-OXIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 6-hydroxypyridine-3-carboxylic acid 1-oxide
OpenEye OEToolkits 1.5.0 6-hydroxy-1-oxido-pyridin-1-ium-3-carboxylic acid

Formula

C6 H5 N O4

Formal charge

0

Molecular weight

155.108 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)c1c[n+]([O-])c(O)cc1
SMILES CACTVS 3.341 OC(=O)c1ccc(O)[n+]([O-])c1
SMILES OpenEye OEToolkits 1.5.0 c1cc([n+](cc1C(=O)O)[O-])O
Canonical SMILES CACTVS 3.341 OC(=O)c1ccc(O)[n+]([O-])c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc([n+](cc1C(=O)O)[O-])O

IUPAC InChI

InChI=1S/C6H5NO4/c8-5-2-1-4(6(9)10)3-7(5)11/h1-3,8H,(H,9,10)

IUPAC InChI key

PQTDJLRPWRPPLV-UHFFFAOYSA-N
NNO

wwPDB Information

Atom count

16 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned