 |
3MT : Summary
Code 
|
3MT
|
One-letter code
|
X
|
Molecule name
|
3-METHYLTHIAZOLIUM ION
|
Systematic names
|
|
Formula
|
C4 H6 N S
|
Formal charge
|
1
|
Molecular weight
|
100.162 Da
|
SMILES
|
| Type | Program | Version | Descriptor |
|---|
|
SMILES
|
ACDLabs |
10.04 |
s1cc[n+](c1)C |
|
SMILES
|
CACTVS |
3.341 |
C[n+]1cscc1 |
|
SMILES
|
OpenEye OEToolkits |
1.5.0 |
C[n+]1ccsc1 |
|
Canonical SMILES
|
CACTVS |
3.341 |
C[n+]1cscc1 |
|
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C[n+]1ccsc1 |
|
IUPAC InChI | InChI=1S/C4H6NS/c1-5-2-3-6-4-5/h2-4H,1H3/q+1 |
IUPAC InChI key | PIDRHKDECUFWTG-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
12 (6 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
|
|
|
3MT : Atoms of Molecule
Total Number of Atoms: 12
| 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 |
2.39 |
0.169 |
0.001 |
| 2 |
N7 |
N |
N7 |
N |
Y |
N |
1 |
0.931 |
0.036 |
0.001 |
| 3 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
0.394 |
-1.166 |
-0.003 |
| 4 |
C11 |
C |
C11 |
N |
Y |
N |
0 |
-0.959 |
-1.268 |
0.002 |
| 5 |
S10 |
S |
S10 |
N |
Y |
N |
0 |
-1.419 |
0.459 |
0.0 |
| 6 |
C8 |
C |
C8 |
N |
Y |
N |
0 |
0.188 |
1.118 |
-0.001 |
| 7 |
H11A |
H |
1H1 |
N |
N |
N |
0 |
2.672 |
1.088 |
-0.514 |
| 8 |
H12 |
H |
2H1 |
N |
N |
N |
0 |
2.752 |
0.203 |
1.029 |
| 9 |
H13 |
H |
3H1 |
N |
N |
N |
0 |
2.833 |
-0.685 |
-0.512 |
| 10 |
H5 |
H |
H5 |
N |
N |
N |
0 |
1.016 |
-2.049 |
-0.003 |
| 11 |
H11 |
H |
H11 |
N |
N |
N |
0 |
-1.585 |
-2.148 |
0.003 |
| 12 |
H8 |
H |
H8 |
N |
N |
N |
0 |
0.497 |
2.153 |
-0.002 |
3MT : Chemical Bonds
Total Number of Bonds: 12
| Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
| 1 |
C1 |
N7 |
C |
N |
sing |
1.47 |
N |
N |
| 2 |
C1 |
H11A |
C |
H |
sing |
1.09 |
N |
N |
| 3 |
C1 |
H12 |
C |
H |
sing |
1.09 |
N |
N |
| 4 |
C1 |
H13 |
C |
H |
sing |
1.09 |
N |
N |
| 5 |
N7 |
C5 |
N |
C |
sing |
1.32 |
N |
Y |
| 6 |
N7 |
C8 |
N |
C |
doub |
1.31 |
N |
Y |
| 7 |
C5 |
C11 |
C |
C |
doub |
1.36 |
N |
Y |
| 8 |
C5 |
H5 |
C |
H |
sing |
1.08 |
N |
N |
| 9 |
C11 |
S10 |
C |
S |
sing |
1.79 |
N |
Y |
| 10 |
C11 |
H11 |
C |
H |
sing |
1.08 |
N |
N |
| 11 |
S10 |
C8 |
S |
C |
sing |
1.74 |
N |
Y |
| 12 |
C8 |
H8 |
C |
H |
sing |
1.08 |
N |
N |
3MT : Used in PDB Entries
Total Number of PDB Entries: 1
| Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
| 3MT |
1aeb  |
Bound ligand
|
1 |
1 |
|
Protein Data Bank 
