 |
CFO : Summary
Code 
|
CFO
|
One-letter code
|
X
|
Molecule name
|
CHLORO DIIRON-OXO MOIETY
|
Systematic names
|
|
Formula
|
Cl Fe2 O
|
Formal charge
|
0
|
Molecular weight
|
163.142 Da
|
SMILES
|
| Type | Program | Version | Descriptor |
|---|
|
SMILES
|
CACTVS |
3.341 |
Cl[Fe]O[Fe] |
|
SMILES
|
OpenEye OEToolkits |
1.5.0 |
O([Fe])[Fe]Cl |
|
Canonical SMILES
|
CACTVS |
3.341 |
Cl[Fe]O[Fe] |
|
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
O([Fe])[Fe]Cl |
|
IUPAC InChI | InChI=1S/ClH.2Fe.O/h1H;;;/q;;+1;/p-1 |
IUPAC InChI key | KBTPJIQAZMMQJH-UHFFFAOYSA-M |
|
wwPDB Information |
Atom count
|
4 (4 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
|
|
|
CFO : Atoms of Molecule
Total Number of Atoms: 4
| Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
| 1 |
CL |
CL |
CL |
N |
N |
N |
0 |
0.438 |
0.0 |
-2.676 |
| 2 |
FE2 |
FE |
FE2 |
N |
N |
N |
0 |
-0.359 |
0.0 |
-0.68 |
| 3 |
O |
O |
O |
N |
N |
N |
0 |
-1.024 |
0.0 |
0.981 |
| 4 |
FE1 |
FE |
FE1 |
N |
N |
N |
0 |
0.375 |
0.0 |
2.098 |
CFO : Chemical Bonds
Total Number of Bonds: 3
| Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
| 1 |
CL |
FE2 |
CL |
FE |
sing |
2.15 |
N |
N |
| 2 |
FE2 |
O |
FE |
O |
sing |
1.79 |
N |
N |
| 3 |
O |
FE1 |
O |
FE |
sing |
1.79 |
N |
N |
CFO : Used in PDB Entries
Total Number of PDB Entries: 4
| Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
| CFO |
1a7d  |
Bound ligand
|
1 |
1 |
| CFO |
3agt |
Bound ligand
|
2 |
1 |
| CFO |
3agu |
Bound ligand
|
2 |
1 |
| CFO |
3whn |
Bound ligand
|
2 |
1 |
|
Protein Data Bank 
