![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
2AL : Summary
Code ![](/pdbe/static/images/help.png)
|
2AL
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
1-(2,5-DIOXO-2,5-DIHYDRO-1H-IMIDAZOL-4-YL)UREA
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C4 H4 N4 O3
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
156.1 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
10.04 |
O=C1C(=NC(=O)N1)NC(=O)N |
SMILES
|
CACTVS |
3.341 |
NC(=O)NC1=NC(=O)NC1=O |
SMILES
|
OpenEye OEToolkits |
1.5.0 |
C1(=O)C(=NC(=O)N1)NC(=O)N |
Canonical SMILES
|
CACTVS |
3.341 |
NC(=O)NC1=NC(=O)NC1=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.5.0 |
C1(=O)C(=NC(=O)N1)NC(=O)N |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C4H4N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h(H4,5,6,7,8,9,10,11) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | MFAONEQLPARJAO-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
15 (11 without Hydrogen)
|
Polymer type ![](/pdbe/static/images/help.png)
|
Bound ligand
|
Type description ![](/pdbe/static/images/help.png)
|
NON-POLYMER
|
Type code ![](/pdbe/static/images/help.png)
|
HETAIN
|
Is modified ![](/pdbe/static/images/help.png)
|
No
|
Standard parent ![](/pdbe/static/images/help.png)
|
Not Assigned
|
Defined at ![](/pdbe/static/images/help.png)
|
2006-02-07
|
Last modified at ![](/pdbe/static/images/help.png)
|
2021-03-01
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|
|
2AL : 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 |
C4 |
C |
C4 |
N |
N |
N |
0 |
-0.008 |
-0.326 |
0.002 |
2 |
C5 |
C |
C5 |
N |
N |
N |
0 |
-1.22 |
-1.206 |
-0.002 |
3 |
O5 |
O |
O5 |
N |
N |
N |
0 |
-1.249 |
-2.418 |
-0.002 |
4 |
N7 |
N |
N7 |
N |
N |
N |
0 |
-2.274 |
-0.36 |
0.003 |
5 |
C8 |
C |
C8 |
N |
N |
N |
0 |
-1.799 |
0.898 |
0.001 |
6 |
O8 |
O |
O8 |
N |
N |
N |
0 |
-2.494 |
1.895 |
-0.001 |
7 |
N9 |
N |
N9 |
N |
N |
N |
0 |
-0.457 |
0.907 |
0.0 |
8 |
N3 |
N |
N3 |
N |
N |
N |
0 |
1.302 |
-0.727 |
0.002 |
9 |
C2 |
C |
C2 |
N |
N |
N |
0 |
2.288 |
0.192 |
0.0 |
10 |
N1 |
N |
N1 |
N |
N |
N |
0 |
3.577 |
-0.202 |
0.0 |
11 |
O2 |
O |
O2 |
N |
N |
N |
0 |
2.014 |
1.377 |
-0.001 |
12 |
HN7 |
H |
HN7 |
N |
N |
N |
0 |
-3.21 |
-0.616 |
0.003 |
13 |
HN3 |
H |
HN3 |
N |
N |
N |
0 |
1.52 |
-1.672 |
0.003 |
14 |
HN11 |
H |
1HN1 |
N |
N |
N |
0 |
4.286 |
0.46 |
-0.002 |
15 |
HN12 |
H |
2HN1 |
N |
N |
N |
0 |
3.795 |
-1.147 |
0.005 |
2AL : 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 |
C4 |
C5 |
C |
C |
sing |
1.5 |
N |
N |
2 |
C4 |
N9 |
C |
N |
doub |
1.31 |
N |
N |
3 |
C4 |
N3 |
C |
N |
sing |
1.37 |
N |
N |
4 |
C5 |
O5 |
C |
O |
doub |
1.21 |
N |
N |
5 |
C5 |
N7 |
C |
N |
sing |
1.35 |
N |
N |
6 |
N7 |
C8 |
N |
C |
sing |
1.34 |
N |
N |
7 |
N7 |
HN7 |
N |
H |
sing |
0.97 |
N |
N |
8 |
C8 |
O8 |
C |
O |
doub |
1.22 |
N |
N |
9 |
C8 |
N9 |
C |
N |
sing |
1.34 |
N |
N |
10 |
N3 |
C2 |
N |
C |
sing |
1.35 |
N |
N |
11 |
N3 |
HN3 |
N |
H |
sing |
0.97 |
N |
N |
12 |
C2 |
N1 |
C |
N |
sing |
1.35 |
N |
N |
13 |
C2 |
O2 |
C |
O |
doub |
1.22 |
N |
N |
14 |
N1 |
HN11 |
N |
H |
sing |
0.97 |
N |
N |
15 |
N1 |
HN12 |
N |
H |
sing |
0.97 |
N |
N |
2AL : Used in PDB Entries
Total Number of PDB Entries: 4
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
2AL |
2fxl ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1723979289173) |
Bound ligand
|
1 |
1 |
2AL |
2o73 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1723979289173) |
Bound ligand
|
6 |
1 |
2AL |
3o7j ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1723979289173) |
Bound ligand
|
1 |
1 |
2AL |
3qvk ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1723979289173) |
Bound ligand
|
2 |
1 |
|