![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
SYN : Summary
Code ![](/pdbe/static/images/help.png)
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SYN
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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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ethenylbenzene
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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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C8 H8
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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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104.149 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 |
12.01 |
C=C\c1ccccc1 |
SMILES
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CACTVS |
3.370 |
C=Cc1ccccc1 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
C=Cc1ccccc1 |
Canonical SMILES
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CACTVS |
3.370 |
C=Cc1ccccc1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
C=Cc1ccccc1 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C8H8/c1-2-8-6-4-3-5-7-8/h2-7H,1H2 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | PPBRXRYQALVLMV-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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16 (8 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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2012-10-15
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Last modified at ![](/pdbe/static/images/help.png)
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2021-03-01
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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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SYN : Atoms of Molecule
Total Number of Atoms: 16
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
CAF |
C |
CAF |
N |
Y |
N |
0 |
-0.417 |
1.303 |
0.002 |
2 |
CAD |
C |
CAD |
N |
Y |
N |
0 |
-1.764 |
1.005 |
-0.001 |
3 |
CAC |
C |
CAC |
N |
Y |
N |
0 |
-2.184 |
-0.313 |
-0.001 |
4 |
CAE |
C |
CAE |
N |
Y |
N |
0 |
-1.257 |
-1.341 |
-0.001 |
5 |
CAG |
C |
CAG |
N |
Y |
N |
0 |
0.093 |
-1.056 |
0.001 |
6 |
CAH |
C |
CAH |
N |
Y |
N |
0 |
0.523 |
0.271 |
0.002 |
7 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-2.492 |
1.802 |
-0.001 |
8 |
CAB |
C |
CAB |
N |
N |
N |
0 |
1.968 |
0.583 |
-0.001 |
9 |
CAA |
C |
CAA |
N |
N |
N |
0 |
2.858 |
-0.399 |
-0.001 |
10 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-0.09 |
2.332 |
-0.002 |
11 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-3.239 |
-0.541 |
-0.002 |
12 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-1.591 |
-2.368 |
-0.001 |
13 |
H5 |
H |
H5 |
N |
N |
N |
0 |
0.815 |
-1.859 |
0.002 |
14 |
H6 |
H |
H6 |
N |
N |
N |
0 |
2.298 |
1.612 |
-0.004 |
15 |
H8 |
H |
H8 |
N |
N |
N |
0 |
3.914 |
-0.171 |
-0.003 |
16 |
H9 |
H |
H9 |
N |
N |
N |
0 |
2.528 |
-1.427 |
0.003 |
SYN : Chemical Bonds
Total Number of Bonds: 16
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
CAC |
CAE |
C |
C |
doub |
1.38 |
N |
Y |
2 |
CAC |
CAD |
C |
C |
sing |
1.38 |
N |
Y |
3 |
CAE |
CAG |
C |
C |
sing |
1.38 |
N |
Y |
4 |
CAD |
CAF |
C |
C |
doub |
1.38 |
N |
Y |
5 |
CAG |
CAH |
C |
C |
doub |
1.39 |
N |
Y |
6 |
CAF |
CAH |
C |
C |
sing |
1.4 |
N |
Y |
7 |
CAH |
CAB |
C |
C |
sing |
1.48 |
N |
N |
8 |
CAB |
CAA |
C |
C |
doub |
1.33 |
N |
N |
9 |
CAF |
H1 |
C |
H |
sing |
1.08 |
N |
N |
10 |
CAD |
H2 |
C |
H |
sing |
1.08 |
N |
N |
11 |
CAC |
H3 |
C |
H |
sing |
1.08 |
N |
N |
12 |
CAE |
H4 |
C |
H |
sing |
1.08 |
N |
N |
13 |
CAG |
H5 |
C |
H |
sing |
1.08 |
N |
N |
14 |
CAB |
H6 |
C |
H |
sing |
1.08 |
N |
N |
15 |
CAA |
H8 |
C |
H |
sing |
1.08 |
N |
N |
16 |
CAA |
H9 |
C |
H |
sing |
1.08 |
N |
N |
SYN : Used in PDB Entries
Total Number of PDB Entries: 14
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