![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
2ZO : Summary
Code ![](/pdbe/static/images/help.png)
|
2ZO
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
N,N,N-trimethyl-4-oxobutan-1-aminium
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C7 H16 N O
|
Formal charge ![](/pdbe/static/images/help.png)
|
1
|
Molecular weight ![](/pdbe/static/images/help.png)
|
130.208 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=CCCC[N+](C)(C)C |
SMILES
|
CACTVS |
3.385 |
C[N+](C)(C)CCCC=O |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
C[N+](C)(C)CCCC=O |
Canonical SMILES
|
CACTVS |
3.385 |
C[N+](C)(C)CCCC=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
C[N+](C)(C)CCCC=O |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C7H16NO/c1-8(2,3)6-4-5-7-9/h7H,4-6H2,1-3H3/q+1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | OITBLCDWXSXNCN-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
25 (9 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)
|
2014-05-01
|
Last modified at ![](/pdbe/static/images/help.png)
|
2020-06-17
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|
|
2ZO : Atoms of Molecule
Total Number of Atoms: 25
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 |
-3.964 |
-0.301 |
0.366 |
2 |
C4 |
C |
C4 |
N |
N |
N |
0 |
-3.056 |
-0.091 |
-0.402 |
3 |
C3 |
C |
C3 |
N |
N |
N |
0 |
-1.866 |
0.72 |
0.041 |
4 |
C2 |
C |
C2 |
N |
N |
N |
0 |
-0.585 |
-0.084 |
-0.193 |
5 |
C1 |
C |
C1 |
N |
N |
N |
0 |
0.623 |
0.74 |
0.257 |
6 |
N |
N |
N |
N |
N |
N |
1 |
1.853 |
-0.032 |
0.033 |
7 |
C7 |
C |
C7 |
N |
N |
N |
0 |
1.979 |
-0.346 |
-1.396 |
8 |
C6 |
C |
C6 |
N |
N |
N |
0 |
3.013 |
0.759 |
0.465 |
9 |
C5 |
C |
C5 |
N |
N |
N |
0 |
1.796 |
-1.28 |
0.805 |
10 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-3.095 |
-0.488 |
-1.406 |
11 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-1.824 |
1.646 |
-0.532 |
12 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-1.96 |
0.953 |
1.102 |
13 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-0.627 |
-1.01 |
0.381 |
14 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-0.491 |
-0.317 |
-1.253 |
15 |
H6 |
H |
H6 |
N |
N |
N |
0 |
0.666 |
1.666 |
-0.316 |
16 |
H7 |
H |
H7 |
N |
N |
N |
0 |
0.529 |
0.973 |
1.318 |
17 |
H8 |
H |
H8 |
N |
N |
N |
0 |
2.022 |
0.58 |
-1.97 |
18 |
H9 |
H |
H9 |
N |
N |
N |
0 |
2.892 |
-0.919 |
-1.563 |
19 |
H10 |
H |
H10 |
N |
N |
N |
0 |
1.119 |
-0.933 |
-1.717 |
20 |
H11 |
H |
H11 |
N |
N |
N |
0 |
2.919 |
0.992 |
1.526 |
21 |
H12 |
H |
H12 |
N |
N |
N |
0 |
3.925 |
0.186 |
0.298 |
22 |
H13 |
H |
H13 |
N |
N |
N |
0 |
3.055 |
1.685 |
-0.108 |
23 |
H14 |
H |
H14 |
N |
N |
N |
0 |
0.935 |
-1.867 |
0.485 |
24 |
H15 |
H |
H15 |
N |
N |
N |
0 |
2.708 |
-1.852 |
0.639 |
25 |
H16 |
H |
H16 |
N |
N |
N |
0 |
1.702 |
-1.047 |
1.866 |
2ZO : Chemical Bonds
Total Number of Bonds: 24
Record |
First Atom |
Second Atom |
First Element |
Second Element |
Bond Order Type |
Bond Length |
Bond Stereochemistry |
Is Aromatic |
1 |
O |
C4 |
O |
C |
doub |
1.21 |
N |
N |
2 |
C4 |
C3 |
C |
C |
sing |
1.51 |
N |
N |
3 |
C3 |
C2 |
C |
C |
sing |
1.53 |
N |
N |
4 |
C2 |
C1 |
C |
C |
sing |
1.53 |
N |
N |
5 |
C1 |
N |
C |
N |
sing |
1.47 |
N |
N |
6 |
N |
C7 |
N |
C |
sing |
1.47 |
N |
N |
7 |
N |
C6 |
N |
C |
sing |
1.47 |
N |
N |
8 |
N |
C5 |
N |
C |
sing |
1.47 |
N |
N |
9 |
C4 |
H1 |
C |
H |
sing |
1.08 |
N |
N |
10 |
C3 |
H2 |
C |
H |
sing |
1.09 |
N |
N |
11 |
C3 |
H3 |
C |
H |
sing |
1.09 |
N |
N |
12 |
C2 |
H4 |
C |
H |
sing |
1.09 |
N |
N |
13 |
C2 |
H5 |
C |
H |
sing |
1.09 |
N |
N |
14 |
C1 |
H6 |
C |
H |
sing |
1.09 |
N |
N |
15 |
C1 |
H7 |
C |
H |
sing |
1.09 |
N |
N |
16 |
C7 |
H8 |
C |
H |
sing |
1.09 |
N |
N |
17 |
C7 |
H9 |
C |
H |
sing |
1.09 |
N |
N |
18 |
C7 |
H10 |
C |
H |
sing |
1.09 |
N |
N |
19 |
C6 |
H11 |
C |
H |
sing |
1.09 |
N |
N |
20 |
C6 |
H12 |
C |
H |
sing |
1.09 |
N |
N |
21 |
C6 |
H13 |
C |
H |
sing |
1.09 |
N |
N |
22 |
C5 |
H14 |
C |
H |
sing |
1.09 |
N |
N |
23 |
C5 |
H15 |
C |
H |
sing |
1.09 |
N |
N |
24 |
C5 |
H16 |
C |
H |
sing |
1.09 |
N |
N |
2ZO : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
2ZO |
4q7n ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724250779812) |
Bound ligand
|
1 |
1 |
|