Chemical Components in the PDB

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E0J : Summary

Code

E0J

One-letter code

X

Molecule name

2-[(4-methoxy-2-methylphenoxy)methyl]pyridine

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(4-methoxy-2-methylphenoxy)methyl]pyridine
OpenEye OEToolkits 2.0.6 2-[(4-methoxy-2-methyl-phenoxy)methyl]pyridine

Formula

C14 H15 N O2

Formal charge

0

Molecular weight

229.274 Da

SMILES

TypeProgramVersionDescriptor
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

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

IJQMLIQZWDSRCW-UHFFFAOYSA-N
E0J

wwPDB Information

Atom count

32 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-11-20

Last modified at

2018-08-31

Status

Released

Obsoleted

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
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C sing 1.51 N N
2 C3 C2 C C doub 1.38 N Y
3 C3 C4 C C sing 1.39 N Y
4 C2 C7 C C sing 1.39 N Y
5 C9 O8 C O sing 1.43 N N
6 O8 C4 O C sing 1.36 N N
7 C4 C5 C C doub 1.39 N Y
8 C14 C15 C C doub 1.39 N Y
9 C14 C13 C C sing 1.39 N Y
10 C7 O10 C O sing 1.36 N N
11 C7 C6 C C doub 1.39 N Y
12 O10 C11 O C sing 1.43 N N
13 C15 C16 C C sing 1.38 N Y
14 C13 C12 C C doub 1.38 N Y
15 C16 N17 C N doub 1.32 N Y
16 C12 N17 C N sing 1.32 N Y
17 C12 C11 C C sing 1.51 N N
18 C5 C6 C C sing 1.38 N Y
19 C1 H1 C H sing 1.09 N N
20 C1 H2 C H sing 1.09 N N
21 C1 H3 C H sing 1.09 N N
22 C3 H4 C H sing 1.08 N N
23 C5 H5 C H sing 1.08 N N
24 C6 H6 C H sing 1.08 N N
25 C9 H7 C H sing 1.09 N N
26 C9 H8 C H sing 1.09 N N
27 C9 H9 C H sing 1.09 N N
28 C11 H10 C H sing 1.09 N N
29 C11 H11 C H sing 1.09 N N
30 C13 H12 C H sing 1.08 N N
31 C15 H13 C H sing 1.08 N N
32 C14 H14 C H sing 1.08 N N
33 C16 H15 C H sing 1.08 N N



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 Bound ligand 2 1