![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
PPR : Summary
Code ![](/pdbe/static/images/help.png)
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PPR
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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PHOSPHONOPYRUVATE
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C3 H5 O6 P
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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168.042 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(O)C(=O)CP(=O)(O)O |
SMILES
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CACTVS |
3.341 |
OC(=O)C(=O)C[P](O)(O)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
C(C(=O)C(=O)O)P(=O)(O)O |
Canonical SMILES
|
CACTVS |
3.341 |
OC(=O)C(=O)C[P](O)(O)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C(C(=O)C(=O)O)P(=O)(O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | CHDDAVCOAOFSLD-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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15 (10 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2001-11-14
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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PPR : Atoms of Molecule
Total Number of Atoms: 15
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 |
0.246 |
-0.013 |
2.491 |
2 |
O1 |
O |
O1 |
N |
N |
N |
0 |
1.421 |
-0.073 |
2.784 |
3 |
O2' |
O |
O2' |
N |
N |
N |
0 |
-0.687 |
0.022 |
3.46 |
4 |
C2 |
C |
C2 |
N |
N |
N |
0 |
-0.163 |
0.02 |
1.058 |
5 |
C3 |
C |
C3 |
N |
N |
N |
0 |
0.882 |
-0.019 |
-0.025 |
6 |
O2 |
O |
O2 |
N |
N |
N |
0 |
-1.334 |
0.079 |
0.767 |
7 |
P |
P |
P |
N |
N |
N |
0 |
0.069 |
0.035 |
-1.656 |
8 |
O1P |
O |
O1P |
N |
N |
N |
0 |
-0.716 |
1.284 |
-1.774 |
9 |
O2P |
O |
O2P |
N |
N |
N |
0 |
1.186 |
-0.007 |
-2.814 |
10 |
O3P |
O |
O3P |
N |
N |
N |
0 |
-0.912 |
-1.232 |
-1.809 |
11 |
H2'O |
H |
OH2' |
N |
N |
N |
0 |
-0.421 |
0.0 |
4.389 |
12 |
H31 |
H |
1H3 |
N |
N |
N |
0 |
1.546 |
0.838 |
0.078 |
13 |
H32 |
H |
2H3 |
N |
N |
N |
0 |
1.46 |
-0.939 |
0.061 |
14 |
H2P |
H |
H2P |
N |
N |
N |
0 |
0.715 |
0.023 |
-3.658 |
15 |
H3P |
H |
H3P |
N |
N |
N |
0 |
-0.362 |
-2.023 |
-1.727 |
PPR : Chemical Bonds
Total Number of Bonds: 14
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
C1 |
O1 |
C |
O |
doub |
1.21 |
N |
N |
2 |
C1 |
O2' |
C |
O |
sing |
1.35 |
N |
N |
3 |
C1 |
C2 |
C |
C |
sing |
1.49 |
N |
N |
4 |
O2' |
H2'O |
O |
H |
sing |
0.97 |
N |
N |
5 |
C2 |
C3 |
C |
C |
sing |
1.51 |
N |
N |
6 |
C2 |
O2 |
C |
O |
doub |
1.21 |
N |
N |
7 |
C3 |
P |
C |
P |
sing |
1.82 |
N |
N |
8 |
C3 |
H31 |
C |
H |
sing |
1.09 |
N |
N |
9 |
C3 |
H32 |
C |
H |
sing |
1.09 |
N |
N |
10 |
P |
O1P |
P |
O |
doub |
1.48 |
N |
N |
11 |
P |
O2P |
P |
O |
sing |
1.61 |
N |
N |
12 |
P |
O3P |
P |
O |
sing |
1.61 |
N |
N |
13 |
O2P |
H2P |
O |
H |
sing |
0.97 |
N |
N |
14 |
O3P |
H3P |
O |
H |
sing |
0.97 |
N |
N |
PPR : Used in PDB Entries
Total Number of PDB Entries: 2
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
PPR |
1kc7 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724873009802) |
Bound ligand
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1 |
1 |
PPR |
2hjp ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724873009802) |
Bound ligand
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1 |
1 |
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