 |
2PO : Summary
Code 
|
2PO
|
One-letter code
|
X
|
Molecule name
|
PHOSPHONATE
|
Systematic names
|
|
Formula
|
H O3 P
|
Formal charge
|
-2
|
Molecular weight
|
79.98 Da
|
SMILES
|
| Type | Program | Version | Descriptor |
|---|
|
SMILES
|
ACDLabs |
10.04 |
[O-]P([O-])=O |
|
SMILES
|
CACTVS |
3.341 |
[O-][PH]([O-])=O |
|
SMILES
|
OpenEye OEToolkits |
1.5.0 |
[O-]P(=O)[O-] |
|
Canonical SMILES
|
CACTVS |
3.341 |
[O-][PH]([O-])=O |
|
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
[O-]P(=O)[O-] |
|
IUPAC InChI | InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)/p-2 |
IUPAC InChI key | ABLZXFCXXLZCGV-UHFFFAOYSA-L |
|
wwPDB Information |
Atom count
|
5 (4 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAI
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2003-05-08
|
Last modified at
|
2011-06-04
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|
|
2PO : 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 |
P |
P |
P |
N |
N |
N |
0 |
-0.972 |
1.143 |
0.28 |
| 2 |
O1P |
O |
O1P |
N |
N |
N |
-1 |
0.0 |
0.0 |
0.0 |
| 3 |
O2P |
O |
O2P |
N |
N |
N |
-1 |
-2.066 |
0.79 |
1.284 |
| 4 |
O3P |
O |
O3P |
N |
N |
N |
0 |
-1.489 |
1.835 |
-0.979 |
| 5 |
HP |
H |
HP |
N |
N |
N |
0 |
-0.193 |
2.122 |
0.931 |
2PO : 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 |
P |
O1P |
P |
O |
sing |
1.53 |
N |
N |
| 2 |
P |
O2P |
P |
O |
sing |
1.53 |
N |
N |
| 3 |
P |
O3P |
P |
O |
doub |
1.53 |
N |
N |
| 4 |
P |
HP |
P |
H |
sing |
1.41 |
N |
N |
2PO : Used in PDB Entries
Total Number of PDB Entries: 11
|
Protein Data Bank 
