Chemical Components in the PDB

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CXO : Summary

Code

CXO

One-letter code

X

Molecule name

CYCLOHEXANE-1,2-DIONE

Systematic names

ProgramVersionName
ACDLabs 10.04 cyclohexane-1,2-dione
OpenEye OEToolkits 1.5.0 cyclohexane-1,2-dione

Formula

C6 H8 O2

Formal charge

0

Molecular weight

112.127 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C(=O)CCCC1
SMILES CACTVS 3.341 O=C1CCCCC1=O
SMILES OpenEye OEToolkits 1.5.0 C1CCC(=O)C(=O)C1
Canonical SMILES CACTVS 3.341 O=C1CCCCC1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C1CCC(=O)C(=O)C1

IUPAC InChI

InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2

IUPAC InChI key

OILAIQUEIWYQPH-UHFFFAOYSA-N
CXO

wwPDB Information

Atom count

16 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2007-04-20

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



CXO : Atoms of Molecule

Total Number of Atoms: 16
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 -0.674 -0.749 -0.0040
2 C2 C C2 N N N 0 -0.676 0.751 0.0030
3 C3 C C3 N N N 0 0.588 1.434 -0.479
4 C4 C C4 N N N 0 1.788 0.744 0.177
5 C5 C C5 N N N 0 1.789 -0.744 -0.175
6 C6 C C6 N N N 0 0.586 -1.433 0.477
7 H31 H 1H3 N N N 0 0.662 1.347 -1.564
8 H32 H 2H3 N N N 0 0.568 2.486 -0.195
9 H41 H 1H4 N N N 0 2.71 1.201 -0.183
10 H42 H 2H4 N N N 0 1.726 0.861 1.259
11 H51 H 1H5 N N N 0 1.731 -0.86 -1.257
12 H52 H 2H5 N N N 0 2.709 -1.201 0.189
13 H61 H 1H6 N N N 0 0.567 -2.486 0.193
14 H62 H 2H6 N N N 0 0.656 -1.347 1.561
15 O1 O O1 N N N 0 -1.632 -1.383 -0.378
16 O2 O O2 N N N 0 -1.635 1.382 0.379



CXO : Chemical Bonds

Total Number of Bonds: 16
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O2 C2 O C doub 1.21 N N
2 C2 C3 C C sing 1.52 N N
3 C2 C1 C C sing 1.5 N N
4 C3 C4 C C sing 1.53 N N
5 C3 H31 C H sing 1.09 N N
6 C3 H32 C H sing 1.09 N N
7 C4 C5 C C sing 1.53 N N
8 C4 H41 C H sing 1.09 N N
9 C4 H42 C H sing 1.09 N N
10 C5 C6 C C sing 1.53 N N
11 C5 H51 C H sing 1.09 N N
12 C5 H52 C H sing 1.09 N N
13 C6 C1 C C sing 1.51 N N
14 C6 H61 C H sing 1.09 N N
15 C6 H62 C H sing 1.09 N N
16 C1 O1 C O doub 1.21 N N



CXO : Used in PDB Entries

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