Chemical Components in the PDB

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3SW : Summary

Code

3SW

One-letter code

X

Molecule name

(2E,4E,6Z,8E)-8-[3-cyclopropyl-2-(3-methylbutyl)cyclohex-2-en-1-ylidene]-3,7-dimethylocta-2,4,6-trienoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2E,4E,6Z,8E)-8-[3-cyclopropyl-2-(3-methylbutyl)cyclohex-2-en-1-ylidene]-3,7-dimethylocta-2,4,6-trienoic acid
OpenEye OEToolkits 1.7.6 (2E,4E,6Z,8E)-8-[3-cyclopropyl-2-(3-methylbutyl)cyclohex-2-en-1-ylidene]-3,7-dimethyl-octa-2,4,6-trienoic acid

Formula

C24 H34 O2

Formal charge

0

Molecular weight

354.526 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)\C=C(\C=C\C=C(/C=C1/C(=C(CCC1)C2CC2)CCC(C)C)C)C
SMILES CACTVS 3.385 CC(C)CCC1=C(CCCC1=CC(C)=CC=CC(C)=CC(O)=O)C2CC2
SMILES OpenEye OEToolkits 1.7.6 CC(C)CCC1=C(CCCC1=CC(=CC=CC(=CC(=O)O)C)C)C2CC2
Canonical SMILES CACTVS 3.385 CC(C)CCC1=C(CCC/C1=C\C(C)=C/C=C/C(C)=C/C(O)=O)C2CC2
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)CCC\1=C(CCC/C1=C\C(=C/C=C/C(=C/C(=O)O)/C)\C)C2CC2

IUPAC InChI

InChI=1S/C24H34O2/c1-17(2)11-14-23-21(9-6-10-22(23)20-12-13-20)15-18(3)7-5-8-19(4)16-24(25)26/h5,7-8,15-17,20H,6,9-14H2,1-4H3,(H,25,26)/b8-5+,18-7-,19-16+,21-15+

IUPAC InChI key

SCCVQQDOUFNKGM-RBEOCVBDSA-N
3SW

wwPDB Information

Atom count

60 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-10-21

Last modified at

2015-09-18

Status

Released

Obsoleted

Not Assigned



3SW : 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 C1 C C1 N N N 0 -2.126 -2.45 -0.664
2 C10 C C10 N N N 0 1.816 -1.548 0.539
3 C11 C C11 N N N 0 3.141 -1.626 0.217
4 C9 C C9 N N N 0 1.147 -2.677 1.037
5 O2 O O2 N N N 0 7.154 0.513 -1.266
6 C14 C C14 N N N 0 5.843 0.59 -0.952
7 C20 C C20 N N N 0 3.066 0.801 -0.458
8 C19 C C19 N N N 0 -0.895 -3.811 1.892
9 C12 C C12 N N N 0 3.81 -0.498 -0.28
10 C13 C C13 N N N 0 5.133 -0.576 -0.601
11 C2 C C2 N N N 0 -2.671 -1.919 -1.994
12 C4 C C4 N N N 0 -3.552 0.052 -0.773
13 C5 C C5 N N N 0 -2.585 -0.086 0.131
14 C6 C C6 N N N 0 -1.843 -1.285 0.249
15 C7 C C7 N N N 0 -0.87 -1.386 1.191
16 C8 C C8 N N N 0 -0.176 -2.598 1.358
17 C3 C C3 N N N 0 -3.911 -1.066 -1.714
18 O1 O O1 N N N 0 5.274 1.667 -0.972
19 C4' C C4' N N N 0 -0.291 2.487 2.773
20 C3' C C3' N N N 0 -0.773 3.029 1.425
21 C5' C C5' N N N 0 0.323 3.897 0.803
22 C2' C C2' N N N 0 -1.091 1.861 0.49
23 C1' C C1' N N N 0 -2.271 1.065 1.052
24 C6' C C6' N N N 0 -4.305 1.355 -0.854
25 C7' C C7' N N N 0 -5.787 1.339 -0.475
26 C8' C C8' N N N 0 -5.374 1.487 -1.941
27 H1 H H1 N N N 0 -2.865 -3.105 -0.202
28 H2 H H2 N N N 0 -1.206 -3.006 -0.843
29 H3 H H3 N N N 0 1.283 -0.617 0.411
30 H4 H H4 N N N 0 3.674 -2.557 0.345
31 H5 H H5 N N N 0 1.68 -3.607 1.165
32 H6 H H6 N N N 0 7.555 1.364 -1.493
33 H7 H H7 N N N 0 3.218 1.43 0.419
34 H8 H H8 N N N 0 3.441 1.315 -1.343
35 H9 H H9 N N N 0 2.003 0.597 -0.579
36 H10 H H10 N N N 0 -0.872 -3.796 2.982
37 H11 H H11 N N N 0 -1.93 -3.799 1.551
38 H12 H H12 N N N 0 -0.402 -4.713 1.53
39 H13 H H13 N N N 0 5.636 -1.531 -0.587
40 H14 H H14 N N N 0 -1.911 -1.31 -2.483
41 H15 H H15 N N N 0 -2.942 -2.756 -2.638
42 H16 H H16 N N N 0 -0.629 -0.536 1.813
43 H17 H H17 N N N 0 -4.283 -0.647 -2.65
44 H18 H H18 N N N 0 -4.685 -1.686 -1.262
45 H19 H H19 N N N 0 0.606 1.887 2.623
46 H20 H H20 N N N 0 -0.064 3.32 3.439
47 H21 H H21 N N N 0 -1.072 1.869 3.216
48 H22 H H22 N N N 0 -1.671 3.629 1.575
49 H23 H H23 N N N 0 1.22 3.296 0.653
50 H24 H H24 N N N 0 -0.021 4.283 -0.157
51 H25 H H25 N N N 0 0.549 4.729 1.469
52 H26 H H26 N N N 0 -1.349 2.245 -0.497
53 H27 H H27 N N N 0 -0.22 1.211 0.411
54 H28 H H28 N N N 0 -3.143 1.714 1.131
55 H29 H H29 N N N 0 -2.013 0.68 2.039
56 H30 H H30 N N N 0 -3.731 2.246 -0.601
57 H31 H H31 N N N 0 -6.218 0.386 -0.167
58 H32 H H32 N N N 0 -6.188 2.22 0.026
59 H33 H H33 N N N 0 -5.503 2.465 -2.403
60 H34 H H34 N N N 0 -5.532 0.631 -2.597



3SW : Chemical Bonds

Total Number of Bonds: 61
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C19 C8 C C sing 1.51 N N
2 C9 C8 C C doub 1.36 Z N
3 C9 C10 C C sing 1.4 N N
4 C11 C10 C C doub 1.37 E N
5 C11 C12 C C sing 1.4 N N
6 C8 C7 C C sing 1.41 N N
7 C13 C12 C C doub 1.36 E N
8 C13 C14 C C sing 1.41 N N
9 C1 C2 C C sing 1.53 N N
10 C1 C6 C C sing 1.51 N N
11 C12 C20 C C sing 1.51 N N
12 O1 C14 O C doub 1.22 N N
13 C2 C3 C C sing 1.53 N N
14 C14 O2 C O sing 1.35 N N
15 C7 C6 C C doub 1.36 E N
16 C6 C5 C C sing 1.41 N N
17 C3 C4 C C sing 1.5 N N
18 C5 C4 C C doub 1.33 N N
19 C5 C1' C C sing 1.51 N N
20 C4 C6' C C sing 1.51 N N
21 C1' C2' C C sing 1.53 N N
22 C2' C3' C C sing 1.53 N N
23 C6' C7' C C sing 1.53 N N
24 C6' C8' C C sing 1.53 N N
25 C7' C8' C C sing 1.53 N N
26 C3' C5' C C sing 1.53 N N
27 C3' C4' C C sing 1.53 N N
28 C1 H1 C H sing 1.09 N N
29 C1 H2 C H sing 1.09 N N
30 C10 H3 C H sing 1.08 N N
31 C11 H4 C H sing 1.08 N N
32 C9 H5 C H sing 1.08 N N
33 O2 H6 O H sing 0.97 N N
34 C20 H7 C H sing 1.09 N N
35 C20 H8 C H sing 1.09 N N
36 C20 H9 C H sing 1.09 N N
37 C19 H10 C H sing 1.09 N N
38 C19 H11 C H sing 1.09 N N
39 C19 H12 C H sing 1.09 N N
40 C13 H13 C H sing 1.08 N N
41 C2 H14 C H sing 1.09 N N
42 C2 H15 C H sing 1.09 N N
43 C7 H16 C H sing 1.08 N N
44 C3 H17 C H sing 1.09 N N
45 C3 H18 C H sing 1.09 N N
46 C4' H19 C H sing 1.09 N N
47 C4' H20 C H sing 1.09 N N
48 C4' H21 C H sing 1.09 N N
49 C3' H22 C H sing 1.09 N N
50 C5' H23 C H sing 1.09 N N
51 C5' H24 C H sing 1.09 N N
52 C5' H25 C H sing 1.09 N N
53 C2' H26 C H sing 1.09 N N
54 C2' H27 C H sing 1.09 N N
55 C1' H28 C H sing 1.09 N N
56 C1' H29 C H sing 1.09 N N
57 C6' H30 C H sing 1.09 N N
58 C7' H31 C H sing 1.09 N N
59 C7' H32 C H sing 1.09 N N
60 C8' H33 C H sing 1.09 N N
61 C8' H34 C H sing 1.09 N N



3SW : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
3SW 4rmd Open in New Window Bound ligand 1 1