![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
E0J : Summary
Code ![](/pdbe/static/images/help.png)
|
E0J
|
One-letter code ![](/pdbe/static/images/help.png)
|
X
|
Molecule name ![](/pdbe/static/images/help.png)
|
2-[(4-methoxy-2-methylphenoxy)methyl]pyridine
|
Systematic names ![](/pdbe/static/images/help.png)
|
|
Formula ![](/pdbe/static/images/help.png)
|
C14 H15 N O2
|
Formal charge ![](/pdbe/static/images/help.png)
|
0
|
Molecular weight ![](/pdbe/static/images/help.png)
|
229.274 Da
|
SMILES ![](/pdbe/static/images/help.png)
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
c1(ccc(c(C)c1)OCc2ccccn2)OC |
SMILES
|
CACTVS |
3.385 |
COc1ccc(OCc2ccccn2)c(C)c1 |
SMILES
|
OpenEye OEToolkits |
2.0.6 |
Cc1cc(ccc1OCc2ccccn2)OC |
Canonical SMILES
|
CACTVS |
3.385 |
COc1ccc(OCc2ccccn2)c(C)c1 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.6 |
Cc1cc(ccc1OCc2ccccn2)OC |
|
IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C14H15NO2/c1-11-9-13(16-2)6-7-14(11)17-10-12-5-3-4-8-15-12/h3-9H,10H2,1-2H3 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | IJQMLIQZWDSRCW-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
|
32 (17 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)
|
2017-11-20
|
Last modified at ![](/pdbe/static/images/help.png)
|
2018-08-31
|
Status ![](/pdbe/static/images/help.png)
|
Released
|
Obsoleted ![](/pdbe/static/images/help.png)
|
Not Assigned
|
|
|
E0J : Atoms of Molecule
Total Number of Atoms: 32
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C4 |
C |
C1 |
N |
Y |
N |
0 |
-3.6 |
-0.016 |
-0.004 |
2 |
C1 |
C |
C2 |
N |
N |
N |
0 |
-1.015 |
2.741 |
0.002 |
3 |
C2 |
C |
C3 |
N |
Y |
N |
0 |
-1.645 |
1.372 |
0.0 |
4 |
C3 |
C |
C4 |
N |
Y |
N |
0 |
-3.02 |
1.244 |
-0.001 |
5 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
-2.799 |
-1.148 |
-0.004 |
6 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
-1.423 |
-1.02 |
-0.003 |
7 |
C7 |
C |
C7 |
N |
Y |
N |
0 |
-0.844 |
0.24 |
-0.001 |
8 |
C9 |
C |
C8 |
N |
N |
N |
0 |
-5.482 |
-1.47 |
0.004 |
9 |
C11 |
C |
C9 |
N |
N |
N |
0 |
1.274 |
-0.842 |
0.0 |
10 |
C13 |
C |
C10 |
N |
Y |
N |
0 |
3.143 |
0.815 |
0.004 |
11 |
C12 |
C |
C11 |
N |
Y |
N |
0 |
2.743 |
-0.508 |
0.002 |
12 |
C15 |
C |
C12 |
N |
Y |
N |
0 |
5.403 |
0.063 |
-0.007 |
13 |
C14 |
C |
C13 |
N |
Y |
N |
0 |
4.497 |
1.112 |
0.0 |
14 |
O8 |
O |
O1 |
N |
N |
N |
0 |
-4.954 |
-0.142 |
0.001 |
15 |
O10 |
O |
O2 |
N |
N |
N |
0 |
0.511 |
0.365 |
0.001 |
16 |
C16 |
C |
C14 |
N |
Y |
N |
0 |
4.929 |
-1.235 |
0.003 |
17 |
N17 |
N |
N1 |
N |
Y |
N |
0 |
3.634 |
-1.481 |
0.002 |
18 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-0.863 |
3.072 |
-1.025 |
19 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-1.673 |
3.442 |
0.516 |
20 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-0.056 |
2.699 |
0.516 |
21 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-3.645 |
2.125 |
-0.001 |
22 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-3.25 |
-2.129 |
-0.006 |
23 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-0.799 |
-1.902 |
-0.003 |
24 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-5.142 |
-1.999 |
-0.886 |
25 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-5.136 |
-1.996 |
0.894 |
26 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-6.571 |
-1.427 |
0.007 |
27 |
H10 |
H |
H10 |
N |
N |
N |
0 |
1.035 |
-1.423 |
-0.891 |
28 |
H11 |
H |
H11 |
N |
N |
N |
0 |
1.033 |
-1.425 |
0.889 |
29 |
H12 |
H |
H12 |
N |
N |
N |
0 |
2.409 |
1.608 |
0.004 |
30 |
H13 |
H |
H13 |
N |
N |
N |
0 |
6.465 |
0.258 |
-0.006 |
31 |
H14 |
H |
H14 |
N |
N |
N |
0 |
4.838 |
2.137 |
0.0 |
32 |
H15 |
H |
H15 |
N |
N |
N |
0 |
5.628 |
-2.059 |
0.012 |
E0J : Chemical Bonds
Total Number of Bonds: 33
E0J : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
E0J |
6bnr ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724437349853) |
Bound ligand
|
2 |
1 |
|