 |
HYN : Summary
Code 
|
HYN
|
One-letter code
|
X
|
Molecule name
|
imidazolidine-2,4-dione
|
Systematic names
|
|
Formula
|
C3 H4 N2 O2
|
Formal charge
|
0
|
Molecular weight
|
100.076 Da
|
SMILES
|
| Type | Program | Version | Descriptor |
|---|
|
SMILES
|
ACDLabs |
10.04 |
O=C1NC(=O)NC1 |
|
SMILES
|
CACTVS |
3.341 |
O=C1CNC(=O)N1 |
|
SMILES
|
OpenEye OEToolkits |
1.5.0 |
C1C(=O)NC(=O)N1 |
|
Canonical SMILES
|
CACTVS |
3.341 |
O=C1CNC(=O)N1 |
|
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C1C(=O)NC(=O)N1 |
|
IUPAC InChI | InChI=1S/C3H4N2O2/c6-2-1-4-3(7)5-2/h1H2,(H2,4,5,6,7) |
IUPAC InChI key | WJRBRSLFGCUECM-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
11 (7 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2008-03-21
|
Last modified at
|
2020-06-17
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|
|
HYN : Atoms of Molecule
Total Number of Atoms: 11
| Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
| 1 |
O |
O |
O |
N |
N |
N |
0 |
-2.296 |
-0.534 |
-0.001 |
| 2 |
C |
C |
C |
N |
N |
N |
0 |
-1.146 |
-0.151 |
-0.001 |
| 3 |
C1 |
C |
C1 |
N |
N |
N |
0 |
-0.659 |
1.284 |
0.001 |
| 4 |
N |
N |
N |
N |
N |
N |
0 |
0.808 |
1.152 |
0.001 |
| 5 |
N1 |
N |
N1 |
N |
N |
N |
0 |
-0.034 |
-0.913 |
0.003 |
| 6 |
C2 |
C |
C2 |
N |
N |
N |
0 |
1.076 |
-0.166 |
-0.001 |
| 7 |
O1 |
O |
O1 |
N |
N |
N |
0 |
2.201 |
-0.627 |
-0.002 |
| 8 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-0.997 |
1.805 |
-0.895 |
| 9 |
H1A |
H |
H1A |
N |
N |
N |
0 |
-0.997 |
1.803 |
0.897 |
| 10 |
HN |
H |
HN |
N |
N |
N |
0 |
1.455 |
1.875 |
0.001 |
| 11 |
HN1 |
H |
HN1 |
N |
N |
N |
0 |
-0.038 |
-1.883 |
0.007 |
HYN : Chemical Bonds
Total Number of Bonds: 11
| Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
| 1 |
O |
C |
O |
C |
doub |
1.21 |
N |
N |
| 2 |
C |
C1 |
C |
C |
sing |
1.52 |
N |
N |
| 3 |
C |
N1 |
C |
N |
sing |
1.35 |
N |
N |
| 4 |
C1 |
N |
C |
N |
sing |
1.47 |
N |
N |
| 5 |
N |
C2 |
N |
C |
sing |
1.34 |
N |
N |
| 6 |
N1 |
C2 |
N |
C |
sing |
1.34 |
N |
N |
| 7 |
C2 |
O1 |
C |
O |
doub |
1.22 |
N |
N |
| 8 |
C1 |
H1 |
C |
H |
sing |
1.09 |
N |
N |
| 9 |
C1 |
H1A |
C |
H |
sing |
1.09 |
N |
N |
| 10 |
N |
HN |
N |
H |
sing |
0.97 |
N |
N |
| 11 |
N1 |
HN1 |
N |
H |
sing |
0.97 |
N |
N |
HYN : Used in PDB Entries
Total Number of PDB Entries: 5
|
Protein Data Bank 
