 |
PEJ : Summary
Code 
|
PEJ
|
One-letter code
|
X
|
Molecule name
|
PERIODATE
|
Systematic names
|
|
Formula
|
I O4
|
Formal charge
|
-1
|
Molecular weight
|
190.902 Da
|
SMILES
|
| Type | Program | Version | Descriptor |
|---|
|
SMILES
|
ACDLabs |
10.04 |
[O-]I(=O)(=O)=O |
|
SMILES
|
CACTVS |
3.385 |
[O-][I](=O)(=O)=O |
|
SMILES
|
OpenEye OEToolkits |
2.0.7 |
[O-]I(=O)(=O)=O |
|
Canonical SMILES
|
CACTVS |
3.385 |
[O-][I](=O)(=O)=O |
|
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
[O-]I(=O)(=O)=O |
|
IUPAC InChI | InChI=1S/HIO4/c2-1(3,4)5/h(H,2,3,4,5)/p-1 |
IUPAC InChI key | KHIWWQKSHDUIBK-UHFFFAOYSA-M |
|
wwPDB Information |
Atom count
|
5 (5 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2004-06-04
|
Last modified at
|
2023-09-23
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|
|
PEJ : Atoms of Molecule
Total Number of Atoms: 5
| Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
| 1 |
I |
I |
I |
N |
N |
N |
0 |
0.0 |
0.0 |
0.0 |
| 2 |
O1 |
O |
O1 |
N |
N |
N |
-1 |
0.0 |
-1.443 |
-1.021 |
| 3 |
O2 |
O |
O2 |
N |
N |
N |
0 |
0.0 |
1.443 |
-1.021 |
| 4 |
O3 |
O |
O3 |
N |
N |
N |
0 |
-1.443 |
0.0 |
1.02 |
| 5 |
O4 |
O |
O4 |
N |
N |
N |
0 |
1.443 |
0.0 |
1.021 |
PEJ : Chemical Bonds
Total Number of Bonds: 4
| Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
| 1 |
I |
O1 |
I |
O |
sing |
1.77 |
N |
N |
| 2 |
I |
O2 |
I |
O |
doub |
1.77 |
N |
N |
| 3 |
I |
O3 |
I |
O |
doub |
1.77 |
N |
N |
| 4 |
I |
O4 |
I |
O |
doub |
1.77 |
N |
N |
PEJ : Used in PDB Entries
Total Number of PDB Entries: 1
| Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
| PEJ |
1tb4  |
Bound ligand
|
1 |
1 |
|
Protein Data Bank 
