![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
PPY : Summary
Code ![](/pdbe/static/images/help.png)
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PPY
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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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3-PHENYLPYRUVIC ACID
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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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C9 H8 O3
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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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164.158 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(C(=O)O)Cc1ccccc1 |
SMILES
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CACTVS |
3.341 |
OC(=O)C(=O)Cc1ccccc1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)CC(=O)C(=O)O |
Canonical SMILES
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CACTVS |
3.341 |
OC(=O)C(=O)Cc1ccccc1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1ccc(cc1)CC(=O)C(=O)O |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C9H8O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,11,12) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | BTNMPGBKDVTSJY-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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20 (12 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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1999-07-08
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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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PPY : Atoms of Molecule
Total Number of Atoms: 20
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 |
-0.051 |
0.0 |
2.793 |
2 |
O1 |
O |
O1 |
N |
N |
N |
0 |
-1.179 |
-0.011 |
3.238 |
3 |
O2 |
O |
O2 |
N |
N |
N |
0 |
1.002 |
0.01 |
3.63 |
4 |
C2 |
C |
C2 |
N |
N |
N |
0 |
0.168 |
0.001 |
1.318 |
5 |
O3 |
O |
O3 |
N |
N |
N |
0 |
1.292 |
0.013 |
0.875 |
6 |
C3 |
C |
C3 |
N |
N |
N |
0 |
-1.011 |
-0.01 |
0.381 |
7 |
C1' |
C |
C1' |
N |
Y |
N |
0 |
-0.52 |
-0.005 |
-1.043 |
8 |
C2' |
C |
C2' |
N |
Y |
N |
0 |
-0.283 |
-1.2 |
-1.697 |
9 |
C3' |
C |
C3' |
N |
Y |
N |
0 |
0.166 |
-1.195 |
-3.004 |
10 |
C4' |
C |
C4' |
N |
Y |
N |
0 |
0.379 |
0.003 |
-3.657 |
11 |
C5' |
C |
C5' |
N |
Y |
N |
0 |
0.141 |
1.198 |
-3.004 |
12 |
C6' |
C |
C6' |
N |
Y |
N |
0 |
-0.313 |
1.193 |
-1.699 |
13 |
HO2 |
H |
HO2 |
N |
N |
N |
0 |
0.86 |
0.009 |
4.586 |
14 |
H31 |
H |
1H3 |
N |
N |
N |
0 |
-1.606 |
-0.906 |
0.557 |
15 |
H32 |
H |
2H3 |
N |
N |
N |
0 |
-1.624 |
0.873 |
0.557 |
16 |
H2' |
H |
H2' |
N |
N |
N |
0 |
-0.449 |
-2.137 |
-1.186 |
17 |
H3' |
H |
H3' |
N |
N |
N |
0 |
0.352 |
-2.129 |
-3.514 |
18 |
H4' |
H |
H4' |
N |
N |
N |
0 |
0.731 |
0.007 |
-4.678 |
19 |
H5' |
H |
H5' |
N |
N |
N |
0 |
0.307 |
2.135 |
-3.515 |
20 |
H6' |
H |
H6' |
N |
N |
N |
0 |
-0.499 |
2.127 |
-1.188 |
PPY : Chemical Bonds
Total Number of Bonds: 20
PPY : Used in PDB Entries
Total Number of PDB Entries: 17
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