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2HP : Summary
Code
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2HP
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One-letter code
|
X
|
Molecule name
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DIHYDROGENPHOSPHATE ION
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Systematic names
|
|
Formula
|
H2 O4 P
|
Formal charge
|
-1
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Molecular weight
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96.987 Da
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SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
[O-]P(=O)(O)O |
SMILES
|
CACTVS |
3.341 |
O[P](O)([O-])=O |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
OP(=O)(O)[O-] |
Canonical SMILES
|
CACTVS |
3.341 |
O[P](O)([O-])=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
OP(=O)(O)[O-] |
|
IUPAC InChI | InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-1 |
IUPAC InChI key | NBIIXXVUZAFLBC-UHFFFAOYSA-M |
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wwPDB Information |
Atom count
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7 (5 without Hydrogen)
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Polymer type
|
Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
|
Is modified
|
No
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Standard parent
|
Not Assigned
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Defined at
|
1999-07-08
|
Last modified at
|
2011-06-04
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Status
|
Released
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Obsoleted
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Not Assigned
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|
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2HP : Atoms of Molecule
Total Number of Atoms: 7
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 |
0.0 |
0.019 |
0.0 |
2 |
O1 |
O |
O1 |
N |
N |
N |
0 |
0.0 |
0.911 |
1.261 |
3 |
O2 |
O |
O2 |
N |
N |
N |
-1 |
1.315 |
-0.91 |
0.0 |
4 |
O3 |
O |
O3 |
N |
N |
N |
0 |
-1.315 |
-0.91 |
0.0 |
5 |
O4 |
O |
O4 |
N |
N |
N |
0 |
0.0 |
0.911 |
-1.261 |
6 |
HO3 |
H |
HO3 |
N |
N |
N |
0 |
-2.077 |
-0.316 |
0.0 |
7 |
HO4 |
H |
HO4 |
N |
N |
N |
0 |
|
|
|
2HP : Chemical Bonds
Total Number of Bonds: 6
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
P |
O1 |
P |
O |
doub |
1.54 |
N |
N |
2 |
P |
O2 |
P |
O |
sing |
1.61 |
N |
N |
3 |
P |
O3 |
P |
O |
sing |
1.61 |
N |
N |
4 |
P |
O4 |
P |
O |
sing |
1.54 |
N |
N |
5 |
O3 |
HO3 |
O |
H |
sing |
0.97 |
N |
N |
6 |
O4 |
HO4 |
O |
H |
sing |
|
N |
N |
2HP : Used in PDB Entries
Total Number of PDB Entries: 35
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