|
EOL : Summary
Code
|
EOL
|
One-letter code
|
X
|
Molecule name
|
2-methoxy-4-(prop-2-en-1-yl)phenol
|
Synonyms
|
eugenol
|
Systematic names
|
|
Formula
|
C10 H12 O2
|
Formal charge
|
0
|
Molecular weight
|
164.201 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
Oc1ccc(cc1OC)C\C=C |
SMILES
|
CACTVS |
3.370 |
COc1cc(CC=C)ccc1O |
SMILES
|
OpenEye OEToolkits |
1.7.2 |
COc1cc(ccc1O)CC=C |
Canonical SMILES
|
CACTVS |
3.370 |
COc1cc(CC=C)ccc1O |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.2 |
COc1cc(ccc1O)CC=C |
|
IUPAC InChI | InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3 |
IUPAC InChI key | RRAFCDWBNXTKKO-UHFFFAOYSA-N |
|
wwPDB Information |
Atom count
|
24 (12 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2011-05-17
|
Last modified at
|
2021-03-01
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|
|
EOL : Atoms of Molecule
Total Number of Atoms: 24
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C1 |
C |
C1 |
N |
Y |
N |
0 |
0.051 |
-0.762 |
-0.299 |
2 |
O1 |
O |
O1 |
N |
N |
N |
0 |
2.795 |
1.532 |
0.407 |
3 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
-0.989 |
0.132 |
-0.471 |
4 |
O2 |
O |
O2 |
N |
N |
N |
0 |
2.348 |
-1.175 |
0.164 |
5 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
1.323 |
-0.297 |
-0.005 |
6 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
-0.765 |
1.49 |
-0.35 |
7 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
1.549 |
1.071 |
0.117 |
8 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
0.502 |
1.961 |
-0.057 |
9 |
C7 |
C |
C7 |
N |
N |
N |
0 |
-2.372 |
-0.376 |
-0.791 |
10 |
C8 |
C |
C8 |
N |
N |
N |
0 |
-3.126 |
-0.621 |
0.49 |
11 |
C9 |
C |
C9 |
N |
N |
N |
0 |
-4.289 |
-0.049 |
0.685 |
12 |
C10 |
C |
C10 |
N |
N |
N |
0 |
2.042 |
-2.564 |
0.023 |
13 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-0.128 |
-1.823 |
-0.391 |
14 |
HO1 |
H |
HO1 |
N |
N |
N |
0 |
3.338 |
1.713 |
-0.372 |
15 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-1.58 |
2.185 |
-0.485 |
16 |
H6 |
H |
H6 |
N |
N |
N |
0 |
0.674 |
3.023 |
0.037 |
17 |
H7 |
H |
H7 |
N |
N |
N |
0 |
-2.902 |
0.365 |
-1.389 |
18 |
H7A |
H |
H7A |
N |
N |
N |
0 |
-2.296 |
-1.308 |
-1.352 |
19 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-2.709 |
-1.268 |
1.247 |
20 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-4.829 |
-0.225 |
1.603 |
21 |
H9A |
H |
H9A |
N |
N |
N |
0 |
-4.706 |
0.598 |
-0.072 |
22 |
H10 |
H |
H10 |
N |
N |
N |
0 |
2.945 |
-3.152 |
0.182 |
23 |
H10A |
H |
H10A |
N |
N |
N |
0 |
1.29 |
-2.847 |
0.759 |
24 |
H10B |
H |
H10B |
N |
N |
N |
0 |
1.658 |
-2.751 |
-0.98 |
EOL : 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 |
C1 |
C2 |
C |
C |
doub |
1.38 |
N |
Y |
2 |
C1 |
C3 |
C |
C |
sing |
1.39 |
N |
Y |
3 |
O1 |
C5 |
O |
C |
sing |
1.36 |
N |
N |
4 |
C2 |
C4 |
C |
C |
sing |
1.38 |
N |
Y |
5 |
C2 |
C7 |
C |
C |
sing |
1.51 |
N |
N |
6 |
O2 |
C3 |
O |
C |
sing |
1.36 |
N |
N |
7 |
O2 |
C10 |
O |
C |
sing |
1.43 |
N |
N |
8 |
C3 |
C5 |
C |
C |
doub |
1.39 |
N |
Y |
9 |
C4 |
C6 |
C |
C |
doub |
1.38 |
N |
Y |
10 |
C5 |
C6 |
C |
C |
sing |
1.39 |
N |
Y |
11 |
C7 |
C8 |
C |
C |
sing |
1.51 |
N |
N |
12 |
C8 |
C9 |
C |
C |
doub |
1.31 |
N |
N |
13 |
C1 |
H1 |
C |
H |
sing |
1.08 |
N |
N |
14 |
O1 |
HO1 |
O |
H |
sing |
0.97 |
N |
N |
15 |
C4 |
H4 |
C |
H |
sing |
1.08 |
N |
N |
16 |
C6 |
H6 |
C |
H |
sing |
1.08 |
N |
N |
17 |
C7 |
H7 |
C |
H |
sing |
1.09 |
N |
N |
18 |
C7 |
H7A |
C |
H |
sing |
1.09 |
N |
N |
19 |
C8 |
H8 |
C |
H |
sing |
1.08 |
N |
N |
20 |
C9 |
H9 |
C |
H |
sing |
1.08 |
N |
N |
21 |
C9 |
H9A |
C |
H |
sing |
1.08 |
N |
N |
22 |
C10 |
H10 |
C |
H |
sing |
1.09 |
N |
N |
23 |
C10 |
H10A |
C |
H |
sing |
1.09 |
N |
N |
24 |
C10 |
H10B |
C |
H |
sing |
1.09 |
N |
N |
EOL : Used in PDB Entries
Total Number of PDB Entries: 4
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
EOL |
3s0e |
Bound ligand
|
1 |
1 |
EOL |
7lid |
Bound ligand
|
4 |
1 |
EOL |
7ywu |
Bound ligand
|
5 |
1 |
EOL |
7ywv |
Bound ligand
|
5 |
1 |
|