Chemical Components in the PDB

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ES6 : Summary

Code

ES6

One-letter code

X

Molecule name

2-oxo-1,2-dihydropyridine-3-carboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 2-oxo-1H-pyridine-3-carboxylic acid

Formula

C6 H5 N O3

Formal charge

0

Molecular weight

139.109 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 OC(=O)C1=CC=CNC1=O
SMILES OpenEye OEToolkits 1.7.0 C1=CNC(=O)C(=C1)C(=O)O
Canonical SMILES CACTVS 3.352 OC(=O)C1=CC=CNC1=O
Canonical SMILES OpenEye OEToolkits 1.7.0 C1=CNC(=O)C(=C1)C(=O)O

IUPAC InChI

InChI=1S/C6H5NO3/c8-5-4(6(9)10)2-1-3-7-5/h1-3H,(H,7,8)(H,9,10)

IUPAC InChI key

UEYQJQVBUVAELZ-UHFFFAOYSA-N
ES6

wwPDB Information

Atom count

15 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-12-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned