Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

08O : Summary

Code

08O

One-letter code

X

Molecule name

(Z)-docos-13-enoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (~{Z})-docos-13-enoic acid

Formula

C22 H42 O2

Formal charge

0

Molecular weight

338.568 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCCCCC=CCCCCCCCCCCCC(O)=O
SMILES OpenEye OEToolkits 2.0.7 CCCCCCCCC=CCCCCCCCCCCCC(=O)O
Canonical SMILES CACTVS 3.385 CCCCCCCC\C=C/CCCCCCCCCCCC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O

IUPAC InChI

InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-

IUPAC InChI key

DPUOLQHDNGRHBS-KTKRTIGZSA-N
08O

wwPDB Information

Atom count

66 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-19

Last modified at

2023-01-20

Status

Released

Obsoleted

Not Assigned



08O : Atoms of Molecule

Total Number of Atoms: 66
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O1 O O1 N N N 0 -11.796 -2.229 -0.013
2 C1 C C1 N N N 0 -10.788 -1.372 0.21
3 O2 O O2 N N N 0 -11.001 -0.32 0.765
4 C2 C C2 N N N 0 -9.39 -1.722 -0.231
5 C3 C C3 N N N 0 -8.438 -0.583 0.141
6 C4 C C4 N N N 0 -7.019 -0.938 -0.307
7 C5 C C5 N N N 0 -6.067 0.201 0.065
8 C6 C C6 N N N 0 -4.648 -0.154 -0.383
9 C7 C C7 N N N 0 -3.696 0.984 -0.011
10 C8 C C8 N N N 0 -2.277 0.63 -0.458
11 C9 C C9 N N N 0 -1.325 1.768 -0.086
12 C10 C C10 N N N 0 0.095 1.413 -0.534
13 C11 C C11 N N N 0 1.046 2.552 -0.162
14 C12 C C12 N N N 0 2.466 2.197 -0.61
15 C13 C C13 N N N 0 3.403 3.319 -0.244
16 C14 C C14 N N N 0 4.494 3.065 0.437
17 C15 C C15 N N N 0 4.899 1.639 0.706
18 C16 C C16 N N N 0 6.338 1.42 0.235
19 C17 C C17 N N N 0 6.749 -0.028 0.508
20 C18 C C18 N N N 0 8.188 -0.248 0.037
21 C19 C C19 N N N 0 8.599 -1.696 0.31
22 C20 C C20 N N N 0 10.038 -1.915 -0.161
23 C21 C C21 N N N 0 10.45 -3.363 0.113
24 C22 C C22 N N N 0 11.889 -3.582 -0.359
25 H1 H H1 N N N 0 -12.675 -1.961 0.287
26 H2 H H2 N N N 0 -9.071 -2.638 0.265
27 H3 H H3 N N N 0 -8.757 0.334 -0.355
28 H4 H H4 N N N 0 -6.7 -1.855 0.189
29 H6 H H6 N N N 0 -6.386 1.118 -0.431
30 H5 H H5 N N N 0 -7.005 -1.085 -1.387
31 H7 H H7 N N N 0 -6.081 0.348 1.145
32 H8 H H8 N N N 0 -4.329 -1.071 0.113
33 H9 H H9 N N N 0 -4.634 -0.301 -1.462
34 H10 H H10 N N N 0 -4.015 1.901 -0.507
35 H11 H H11 N N N 0 -3.71 1.132 1.069
36 H12 H H12 N N N 0 -1.958 -0.287 0.037
37 H13 H H13 N N N 0 -2.263 0.482 -1.538
38 H14 H H14 N N N 0 -1.644 2.685 -0.582
39 H15 H H15 N N N 0 -1.339 1.916 0.993
40 H16 H H16 N N N 0 0.414 0.497 -0.038
41 H17 H H17 N N N 0 0.109 1.266 -1.614
42 H18 H H18 N N N 0 0.728 3.469 -0.658
43 H19 H H19 N N N 0 1.032 2.699 0.918
44 H20 H H20 N N N 0 2.785 1.28 -0.114
45 H26 H H26 N N N 0 4.833 1.438 1.776
46 H21 H H21 N N N 0 2.48 2.05 -1.69
47 H22 H H22 N N N 0 3.176 4.332 -0.542
48 H24 H H24 N N N 0 5.102 3.878 0.804
49 H27 H H27 N N N 0 4.233 0.964 0.168
50 H28 H H28 N N N 0 6.404 1.62 -0.835
51 H29 H H29 N N N 0 7.003 2.094 0.773
52 H30 H H30 N N N 0 6.683 -0.229 1.578
53 H31 H H31 N N N 0 6.084 -0.703 -0.03
54 H32 H H32 N N N 0 8.255 -0.047 -1.033
55 H33 H H33 N N N 0 8.854 0.427 0.575
56 H34 H H34 N N N 0 8.533 -1.896 1.38
57 H35 H H35 N N N 0 7.934 -2.371 -0.228
58 H36 H H36 N N N 0 10.105 -1.714 -1.23
59 H37 H H37 N N N 0 10.704 -1.24 0.377
60 H38 H H38 N N N 0 10.384 -3.563 1.182
61 H39 H H39 N N N 0 9.784 -4.038 -0.426
62 H40 H H40 N N N 0 11.955 -3.382 -1.428
63 H41 H H41 N N N 0 12.554 -2.907 0.179
64 H42 H H42 N N N 0 12.182 -4.614 -0.164
65 H43 H H43 N N N 0 -9.376 -1.869 -1.311
66 H44 H H44 N N N 0 -8.452 -0.436 1.221



08O : Chemical Bonds

Total Number of Bonds: 65
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C6 C7 C C sing 1.53 N N
2 C6 C5 C C sing 1.53 N N
3 C7 C8 C C sing 1.53 N N
4 C5 C4 C C sing 1.53 N N
5 C8 C9 C C sing 1.53 N N
6 C4 C3 C C sing 1.53 N N
7 C9 C10 C C sing 1.53 N N
8 C3 C2 C C sing 1.53 N N
9 C10 C11 C C sing 1.53 N N
10 C2 C1 C C sing 1.51 N N
11 C11 C12 C C sing 1.53 N N
12 C12 C13 C C sing 1.51 N N
13 C1 O2 C O doub 1.21 N N
14 C1 O1 C O sing 1.34 N N
15 C13 C14 C C doub 1.31 Z N
16 C20 C19 C C sing 1.53 N N
17 C20 C21 C C sing 1.53 N N
18 C19 C18 C C sing 1.53 N N
19 C17 C18 C C sing 1.53 N N
20 C17 C16 C C sing 1.53 N N
21 C22 C21 C C sing 1.53 N N
22 C14 C15 C C sing 1.51 N N
23 C15 C16 C C sing 1.53 N N
24 O1 H1 O H sing 0.97 N N
25 C2 H2 C H sing 1.09 N N
26 C3 H3 C H sing 1.09 N N
27 C4 H4 C H sing 1.09 N N
28 C4 H5 C H sing 1.09 N N
29 C5 H6 C H sing 1.09 N N
30 C5 H7 C H sing 1.09 N N
31 C6 H8 C H sing 1.09 N N
32 C6 H9 C H sing 1.09 N N
33 C7 H10 C H sing 1.09 N N
34 C7 H11 C H sing 1.09 N N
35 C8 H12 C H sing 1.09 N N
36 C8 H13 C H sing 1.09 N N
37 C9 H14 C H sing 1.09 N N
38 C9 H15 C H sing 1.09 N N
39 C10 H16 C H sing 1.09 N N
40 C10 H17 C H sing 1.09 N N
41 C11 H18 C H sing 1.09 N N
42 C11 H19 C H sing 1.09 N N
43 C12 H20 C H sing 1.09 N N
44 C12 H21 C H sing 1.09 N N
45 C13 H22 C H sing 1.08 N N
46 C14 H24 C H sing 1.08 N N
47 C15 H26 C H sing 1.09 N N
48 C15 H27 C H sing 1.09 N N
49 C16 H28 C H sing 1.09 N N
50 C16 H29 C H sing 1.09 N N
51 C17 H30 C H sing 1.09 N N
52 C17 H31 C H sing 1.09 N N
53 C18 H32 C H sing 1.09 N N
54 C18 H33 C H sing 1.09 N N
55 C19 H34 C H sing 1.09 N N
56 C19 H35 C H sing 1.09 N N
57 C20 H36 C H sing 1.09 N N
58 C20 H37 C H sing 1.09 N N
59 C21 H38 C H sing 1.09 N N
60 C21 H39 C H sing 1.09 N N
61 C22 H40 C H sing 1.09 N N
62 C22 H41 C H sing 1.09 N N
63 C22 H42 C H sing 1.09 N N
64 C2 H43 C H sing 1.09 N N
65 C3 H44 C H sing 1.09 N N



08O : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
08O 7wkg Open in New Window Bound ligand 1 1