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



ES6 : Atoms of Molecule

Total Number of Atoms: 15
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O01 O O01 N N N 0 2.24 -1.404 0.003
2 C02 C C02 N N N 0 1.659 -0.336 0.001
3 O03 O O03 N N N 0 2.362 0.814 -0.007
4 C04 C C04 N N N 0 0.19 -0.299 -0.001
5 C05 C C05 N N N 0 -0.549 -1.481 0.001
6 C06 C C06 N N N 0 -1.941 -1.406 0.0
7 C07 C C07 N N N 0 -2.559 -0.197 -0.002
8 N08 N N08 N N N 0 -1.848 0.955 -0.004
9 C09 C C09 N N N 0 -0.501 0.94 0.003
10 O10 O O10 N N N 0 0.122 1.988 0.006
11 H05 H H05 N N N 0 -0.052 -2.44 0.002
12 H06 H H06 N N N 0 -2.53 -2.312 0.001
13 H07 H H07 N N N 0 -3.638 -0.153 -0.003
14 HN08 H HN08 N N N 0 -2.315 1.805 -0.005
15 H5 H H5 N N N 0 3.326 0.739 -0.009



ES6 : Chemical Bonds

Total Number of Bonds: 15
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O01 C02 O C doub 1.22 N N
2 C02 O03 C O sing 1.35 N N
3 C02 C04 C C sing 1.47 N N
4 C04 C05 C C doub 1.39 N N
5 C04 C09 C C sing 1.42 N N
6 C05 C06 C C sing 1.39 N N
7 C05 H05 C H sing 1.08 N N
8 C06 C07 C C doub 1.36 N N
9 C06 H06 C H sing 1.08 N N
10 C07 N08 C N sing 1.35 N N
11 C07 H07 C H sing 1.08 N N
12 N08 C09 N C sing 1.35 N N
13 N08 HN08 N H sing 0.97 N N
14 C09 O10 C O doub 1.22 N N
15 H5 O03 H O sing 0.97 N N



ES6 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
ES6 3kqq Open in New Window Bound ligand 2 1