Chemical Components in the PDB

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PW6 : Summary

Code

PW6

One-letter code

X

Molecule name

(2E,5E,7Z,9E,11E,13E,15Z,17E,19Z,21E,23E)-24-methyl-25-oxohexacosa-2,5,7,9,11,13,15,17,19,21,23-undecaenoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (5~{E},7~{Z},9~{E},11~{E},13~{E},15~{Z},17~{E},19~{Z},21~{E},23~{E})-24-methyl-25-oxidanylidene-hexacosa-2,5,7,9,11,13,15,17,19,21,23-undecaenoic acid

Formula

C27 H30 O3

Formal charge

0

Molecular weight

402.525 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)C(C)=CC=CC=CC=CC=CC=CC=CC=CC=CC=CCC=CC(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC(=CC=CC=CC=CC=CC=CC=CC=CC=CC=CCC=CC(=O)O)C(=O)C
Canonical SMILES CACTVS 3.385 CC(=O)C(/C)=C/C=C/C=C\C=C\C=C/C=C/C=C/C=C/C=C\C=C\C/C=C/C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C/C(=C\C=C\C=C/C=C/C=C\C=C\C=C\C=C\C=C/C=C/CC=CC(=O)O)/C(=O)C

IUPAC InChI

InChI=1S/C27H30O3/c1-25(26(2)28)23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-27(29)30/h3-19,21-24H,20H2,1-2H3,(H,29,30)/b5-3+,6-4+,9-7-,10-8+,13-11+,14-12-,17-15-,18-16+,21-19+,24-22+,25-23+

IUPAC InChI key

ZUWHINCAQDXMJU-JXLQPSFDSA-N
PW6

wwPDB Information

Atom count

60 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-03-07

Last modified at

2024-08-09

Status

Released

Obsoleted

Not Assigned



PW6 : Atoms of Molecule

Total Number of Atoms: 60
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C4 C C1 N N N 0 11.952 1.062 0.654
2 C14 C C2 N N N 0 0.92 -0.237 -0.372
3 C5 C C3 N N N 0 10.005 -0.41 0.098
4 C6 C C4 N N N 0 9.159 0.663 0.373
5 C11 C C5 N N N 0 3.67 0.063 -0.124
6 C7 C C6 N N N 0 7.789 0.513 0.249
7 C8 C C7 N N N 0 6.943 1.587 0.524
8 C9 C C8 N N N 0 5.574 1.438 0.4
9 C10 C C9 N N N 0 5.039 0.213 0.0
10 C12 C C10 N N N 0 3.135 -1.163 -0.524
11 C13 C C11 N N N 0 1.767 -1.312 -0.647
12 C3 C C12 N N N 0 11.375 -0.261 0.221
13 C1 C C13 N N N 0 13.713 -1.171 0.082
14 C2 C C14 N N N 0 12.221 -1.334 -0.053
15 O1 O O1 N N N 0 11.755 -2.403 -0.402
16 C15 C C15 N N N 0 -0.447 -0.386 -0.496
17 C16 C C16 N N N 0 -1.296 0.69 -0.22
18 C17 C C17 N N N 0 -2.661 0.541 -0.344
19 C18 C C18 N N N 0 -3.511 1.619 -0.068
20 C19 C C19 N N N 0 -4.863 1.471 -0.19
21 C20 C C20 N N N 0 -5.716 2.553 0.087
22 C21 C C21 N N N 0 -7.062 2.406 -0.035
23 C22 C C22 N N N 0 -7.605 1.162 -0.441
24 C23 C C23 N N N 0 -8.929 1.017 -0.561
25 C24 C C24 N N N 0 -9.506 -0.306 -0.993
26 C25 C C25 N N N 0 -10.514 -0.771 0.027
27 C26 C C26 N N N 0 -11.755 -1.069 -0.352
28 C27 C C27 N N N 0 -12.738 -1.522 0.642
29 O2 O O2 N N N 0 -12.417 -1.626 1.81
30 O3 O O3 N N N 0 -13.994 -1.824 0.259
31 H1 H H1 N N N 0 12.035 1.085 1.74
32 H2 H H2 N N N 0 12.94 1.189 0.211
33 H3 H H3 N N N 0 11.299 1.87 0.322
34 H4 H H4 N N N 0 1.334 0.712 -0.063
35 H5 H H5 N N N 0 9.591 -1.359 -0.212
36 H6 H H6 N N N 0 9.573 1.611 0.682
37 H8 H H8 N N N 0 3.015 0.895 0.089
38 H10 H H10 N N N 0 7.375 -0.435 -0.061
39 H11 H H11 N N N 0 7.357 2.536 0.833
40 H12 H H12 N N N 0 4.918 2.269 0.613
41 H13 H H13 N N N 0 5.694 -0.619 -0.213
42 H14 H H14 N N N 0 3.791 -1.994 -0.737
43 H15 H H15 N N N 0 1.354 -2.26 -0.957
44 H16 H H16 N N N 0 14.017 -1.428 1.097
45 H22 H H22 N N N 0 -3.097 2.568 0.242
46 H17 H H17 N N N 0 14.216 -1.831 -0.626
47 H18 H H18 N N N 0 13.986 -0.137 -0.129
48 H19 H H19 N N N 0 -0.861 -1.334 -0.805
49 H20 H H20 N N N 0 -0.882 1.639 0.089
50 H21 H H21 N N N 0 -3.075 -0.407 -0.653
51 H23 H H23 N N N 0 -5.277 0.523 -0.499
52 H24 H H24 N N N 0 -5.302 3.501 0.397
53 H25 H H25 N N N 0 -7.718 3.237 0.178
54 H26 H H26 N N N 0 -6.95 0.33 -0.654
55 H27 H H27 N N N 0 -9.585 1.849 -0.348
56 H28 H H28 N N N 0 -9.995 -0.191 -1.96
57 H29 H H29 N N N 0 -10.23 -0.863 1.065
58 H30 H H30 N N N 0 -12.04 -0.977 -1.39
59 H32 H H32 N N N 0 -14.605 -2.118 0.948
60 H7 H H7 N N N 0 -8.707 -1.042 -1.075



PW6 : Chemical Bonds

Total Number of Bonds: 59
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O2 C27 O C doub 1.22 N N
2 O3 C27 O C sing 1.35 N N
3 C27 C26 C C sing 1.47 N N
4 C26 C25 C C doub 1.33 E N
5 C25 C24 C C sing 1.51 N N
6 C24 C23 C C sing 1.51 N N
7 C23 C22 C C doub 1.34 E N
8 C22 C21 C C sing 1.42 N N
9 C21 C20 C C doub 1.36 Z N
10 C20 C19 C C sing 1.41 N N
11 C19 C18 C C doub 1.37 E N
12 C18 C17 C C sing 1.4 N N
13 C17 C16 C C doub 1.38 E N
14 C16 C15 C C sing 1.4 N N
15 C15 C14 C C doub 1.38 E N
16 C14 C13 C C sing 1.4 N N
17 C13 C12 C C doub 1.38 Z N
18 C12 C11 C C sing 1.4 N N
19 C11 C10 C C doub 1.38 E N
20 C10 C9 C C sing 1.4 N N
21 C9 C8 C C doub 1.38 Z N
22 C8 C7 C C sing 1.39 N N
23 C7 C6 C C doub 1.38 E N
24 C6 C5 C C sing 1.39 N N
25 C5 C3 C C doub 1.38 E N
26 C1 C2 C C sing 1.51 N N
27 C3 C2 C C sing 1.39 N N
28 C3 C4 C C sing 1.51 N N
29 C2 O1 C O doub 1.22 N N
30 C4 H1 C H sing 1.09 N N
31 C4 H2 C H sing 1.09 N N
32 C4 H3 C H sing 1.09 N N
33 C14 H4 C H sing 1.08 N N
34 C5 H5 C H sing 1.08 N N
35 C6 H6 C H sing 1.08 N N
36 C11 H8 C H sing 1.08 N N
37 C7 H10 C H sing 1.08 N N
38 C8 H11 C H sing 1.08 N N
39 C9 H12 C H sing 1.08 N N
40 C10 H13 C H sing 1.08 N N
41 C12 H14 C H sing 1.08 N N
42 C13 H15 C H sing 1.08 N N
43 C1 H16 C H sing 1.09 N N
44 C1 H17 C H sing 1.09 N N
45 C1 H18 C H sing 1.09 N N
46 C15 H19 C H sing 1.08 N N
47 C16 H20 C H sing 1.08 N N
48 C17 H21 C H sing 1.08 N N
49 C18 H22 C H sing 1.08 N N
50 C19 H23 C H sing 1.08 N N
51 C20 H24 C H sing 1.08 N N
52 C21 H25 C H sing 1.08 N N
53 C22 H26 C H sing 1.08 N N
54 C23 H27 C H sing 1.08 N N
55 C24 H28 C H sing 1.09 N N
56 C25 H29 C H sing 1.08 N N
57 C26 H30 C H sing 1.08 N N
58 O3 H32 O H sing 0.97 N N
59 C24 H7 C H sing 1.09 N N



PW6 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
PW6 8ii8 Open in New Window Bound ligand 1 1