Chemical Components in the PDB

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EOL : Summary

Code

EOL

One-letter code

X

Molecule name

2-methoxy-4-(prop-2-en-1-yl)phenol

Synonyms

eugenol

Systematic names

ProgramVersionName
ACDLabs 12.01 2-methoxy-4-(prop-2-en-1-yl)phenol
OpenEye OEToolkits 1.7.2 2-methoxy-4-prop-2-enyl-phenol

Formula

C10 H12 O2

Formal charge

0

Molecular weight

164.201 Da

SMILES

TypeProgramVersionDescriptor
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
EOL

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

2011-11-25

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 C10 C C10 N N N 0 2.042 -2.564 0.023
3 C2 C C2 N Y N 0 -0.989 0.132 -0.471
4 C3 C C3 N Y N 0 1.323 -0.297 -0.0050
5 C4 C C4 N Y N 0 -0.765 1.49 -0.35
6 C5 C C5 N Y N 0 1.549 1.071 0.117
7 C6 C C6 N Y N 0 0.502 1.961 -0.057
8 C7 C C7 N N N 0 -2.372 -0.376 -0.791
9 C8 C C8 N N N 0 -3.126 -0.621 0.49
10 C9 C C9 N N N 0 -4.289 -0.049 0.685
11 H1 H H1 N N N 0 -0.128 -1.823 -0.391
12 H10 H H10 N N N 0 2.945 -3.152 0.182
13 H10A H H10A N N N 0 1.29 -2.847 0.759
14 H10B H H10B N N N 0 1.658 -2.751 -0.98
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 HO1 H HO1 N N N 0 3.338 1.713 -0.372
23 O1 O O1 N N N 0 2.795 1.532 0.407
24 O2 O O2 N N N 0 2.348 -1.175 0.164



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: 1
Ligand Code PDB Entry ID Type Total Distinct
EOL 3s0e Open in New Window Bound ligand 1 1