|
MBN : Summary
Code
|
MBN
|
One-letter code
|
X
|
Molecule name
|
TOLUENE
|
Systematic names
|
|
Formula
|
C7 H8
|
Formal charge
|
0
|
Molecular weight
|
92.138 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
c1ccccc1C |
SMILES
|
CACTVS |
3.341 |
Cc1ccccc1 |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
Cc1ccccc1 |
Canonical SMILES
|
CACTVS |
3.341 |
Cc1ccccc1 |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
Cc1ccccc1 |
|
IUPAC InChI | InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3 |
IUPAC InChI key | YXFVVABEGXRONW-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
15 (7 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
1999-07-08
|
Last modified at
|
2011-06-04
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|
|
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: 29
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