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MBN : Summary
Code ![](/pdbe/static/images/help.png)
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MBN
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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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TOLUENE
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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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C7 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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92.138 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 |
c1ccccc1C |
SMILES
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CACTVS |
3.341 |
Cc1ccccc1 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
Cc1ccccc1 |
Canonical SMILES
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CACTVS |
3.341 |
Cc1ccccc1 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
Cc1ccccc1 |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | YXFVVABEGXRONW-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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15 (7 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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|
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MBN : 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 |
C |
C |
C |
N |
N |
N |
0 |
0.0 |
0.001 |
2.432 |
2 |
C1 |
C |
C1 |
N |
Y |
N |
0 |
0.0 |
0.001 |
0.925 |
3 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
1.197 |
0.0 |
0.234 |
4 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
1.197 |
0.0 |
-1.147 |
5 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
0.0 |
0.0 |
-1.838 |
6 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
-1.197 |
0.001 |
-1.147 |
7 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
-1.197 |
-0.003 |
0.234 |
8 |
H1 |
H |
1H |
N |
N |
N |
0 |
0.889 |
-0.514 |
2.796 |
9 |
H2A |
H |
2H |
N |
N |
N |
0 |
0.001 |
1.028 |
2.796 |
10 |
H3A |
H |
3H |
N |
N |
N |
0 |
-0.89 |
-0.511 |
2.796 |
11 |
H2 |
H |
H2 |
N |
N |
N |
0 |
2.132 |
-0.001 |
0.774 |
12 |
H3 |
H |
H3 |
N |
N |
N |
0 |
2.132 |
-0.001 |
-1.687 |
13 |
H4 |
H |
H4 |
N |
N |
N |
0 |
0.0 |
0.001 |
-2.918 |
14 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-2.132 |
0.002 |
-1.687 |
15 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-2.132 |
-0.002 |
0.774 |
MBN : Chemical Bonds
Total Number of Bonds: 15
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
C |
C1 |
C |
C |
sing |
1.51 |
N |
N |
2 |
C |
H1 |
C |
H |
sing |
1.09 |
N |
N |
3 |
C |
H2A |
C |
H |
sing |
1.09 |
N |
N |
4 |
C |
H3A |
C |
H |
sing |
1.09 |
N |
N |
5 |
C1 |
C2 |
C |
C |
doub |
1.38 |
N |
Y |
6 |
C1 |
C6 |
C |
C |
sing |
1.38 |
N |
Y |
7 |
C2 |
C3 |
C |
C |
sing |
1.38 |
N |
Y |
8 |
C2 |
H2 |
C |
H |
sing |
1.08 |
N |
N |
9 |
C3 |
C4 |
C |
C |
doub |
1.38 |
N |
Y |
10 |
C3 |
H3 |
C |
H |
sing |
1.08 |
N |
N |
11 |
C4 |
C5 |
C |
C |
sing |
1.38 |
N |
Y |
12 |
C4 |
H4 |
C |
H |
sing |
1.08 |
N |
N |
13 |
C5 |
C6 |
C |
C |
doub |
1.38 |
N |
Y |
14 |
C5 |
H5 |
C |
H |
sing |
1.08 |
N |
N |
15 |
C6 |
H6 |
C |
H |
sing |
1.08 |
N |
N |
MBN : Used in PDB Entries
Total Number of PDB Entries: 28
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