 |
NSM : Summary
Code 
|
NSM
|
One-letter code
|
X
|
Molecule name
|
NITROSOMETHANE
|
Systematic names
|
|
Formula
|
C H3 N O
|
Formal charge
|
0
|
Molecular weight
|
45.041 Da
|
SMILES
|
| Type | Program | Version | Descriptor |
|---|
|
SMILES
|
ACDLabs |
10.04 |
O=NC |
|
SMILES
|
CACTVS |
3.341 |
CN=O |
|
SMILES
|
OpenEye OEToolkits |
1.5.0 |
CN=O |
|
Canonical SMILES
|
CACTVS |
3.341 |
CN=O |
|
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
CN=O |
|
IUPAC InChI | InChI=1S/CH3NO/c1-2-3/h1H3 |
IUPAC InChI key | IMHRONYAKYWGCC-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
6 (3 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2006-11-10
|
Last modified at
|
2011-06-04
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|
|
NSM : Atoms of Molecule
Total Number of Atoms: 6
| Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
| 1 |
O1 |
O |
O1 |
N |
N |
N |
0 |
-1.497 |
2.284 |
0.589 |
| 2 |
N |
N |
N |
N |
N |
N |
0 |
-0.355 |
2.066 |
0.142 |
| 3 |
C1 |
C |
C1 |
N |
N |
N |
0 |
0.238 |
0.839 |
0.659 |
| 4 |
H11 |
H |
1H1 |
N |
N |
N |
0 |
1.324 |
0.944 |
0.722 |
| 5 |
H12 |
H |
2H1 |
N |
N |
N |
0 |
0.0 |
0.0 |
0.0 |
| 6 |
H13 |
H |
3H1 |
N |
N |
N |
0 |
-0.155 |
0.627 |
1.657 |
NSM : Chemical Bonds
Total Number of Bonds: 5
| Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
| 1 |
O1 |
N |
O |
N |
doub |
1.25 |
N |
N |
| 2 |
N |
C1 |
N |
C |
sing |
1.46 |
N |
N |
| 3 |
C1 |
H11 |
C |
H |
sing |
1.09 |
N |
N |
| 4 |
C1 |
H12 |
C |
H |
sing |
1.09 |
N |
N |
| 5 |
C1 |
H13 |
C |
H |
sing |
1.09 |
N |
N |
NSM : Used in PDB Entries
Total Number of PDB Entries: 5
|
Protein Data Bank 
