Chemical Components in the PDB

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ELX : Summary

Code

ELX

One-letter code

X

Molecule name

(2~{E},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{E},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-ol

Formula

C20 H34 O

Formal charge

0

Molecular weight

290.483 Da

SMILES

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

IUPAC InChI

InChI=1S/C20H34O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h9,11,13,15,21H,6-8,10,12,14,16H2,1-5H3/b18-11+,19-13+,20-15+

IUPAC InChI key

OJISWRZIEWCUBN-QIRCYJPOSA-N
ELX

wwPDB Information

Atom count

55 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-15

Last modified at

2020-11-13

Status

Released

Obsoleted

Not Assigned



ELX : Atoms of Molecule

Total Number of Atoms: 55
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C20 C C1 N N N 0 8.645 0.424 0.769
2 C19 C C2 N N N 0 6.367 1.605 1.247
3 C18 C C3 N N N 0 7.139 0.401 0.77
4 C17 C C4 N N N 0 6.499 -0.664 0.357
5 C16 C C5 N N N 0 4.992 -0.687 0.358
6 C14 C C6 N N N 0 2.244 -2.303 -0.626
7 C13 C C7 N N N 0 2.979 -1.055 -1.043
8 C15 C C8 N N N 0 4.486 -1.033 -1.044
9 C12 C C9 N N N 0 2.308 0.01 -1.404
10 C11 C C10 N N N 0 0.803 0.016 -1.324
11 C9 C C11 N N N 0 0.345 1.171 -0.431
12 C8 C C12 N N N 0 -1.16 1.177 -0.35
13 C10 C C13 N N N 0 -1.969 1.87 -1.416
14 C7 C C14 N N N 0 -1.765 0.579 0.646
15 C6 C C15 N N N 0 -3.263 0.674 0.784
16 C5 C C16 N N N 0 -3.867 -0.732 0.761
17 C3 C C17 N N N 0 -5.365 -0.637 0.899
18 C4 C C18 N N N 0 -5.991 -0.546 2.267
19 C2 C C19 N N N 0 -6.122 -0.633 -0.17
20 C1 C C20 N N N 0 -7.607 -0.408 -0.041
21 H3 H H3 N N N 0 8.993 1.445 0.615
22 O1 O O1 N N N 0 -8.03 0.55 -1.013
23 H1 H H1 N N N 0 9.015 0.054 1.726
24 H2 H H2 N N N 0 9.017 -0.212 -0.034
25 H4 H H4 N N N 0 7.064 2.387 1.549
26 H5 H H5 N N N 0 5.735 1.974 0.44
27 H6 H H6 N N N 0 5.746 1.325 2.098
28 H7 H H7 N N N 0 7.051 -1.527 0.015
29 H8 H H8 N N N 0 4.64 -1.436 1.067
30 H9 H H9 N N N 0 4.614 0.294 0.648
31 H10 H H10 N N N 0 2.962 -3.102 -0.438
32 H11 H H11 N N N 0 1.676 -2.104 0.282
33 H12 H H12 N N N 0 1.563 -2.606 -1.421
34 H13 H H13 N N N 0 4.838 -0.283 -1.753
35 H14 H H14 N N N 0 4.864 -2.013 -1.334
36 H15 H H15 N N N 0 2.833 0.885 -1.759
37 H16 H H16 N N N 0 0.387 0.142 -2.323
38 H19 H H19 N N N 0 0.69 2.115 -0.852
39 H17 H H17 N N N 0 0.458 -0.928 -0.902
40 H18 H H18 N N N 0 0.761 1.045 0.568
41 H20 H H20 N N N 0 -2.509 2.708 -0.975
42 H21 H H21 N N N 0 -1.303 2.238 -2.197
43 H22 H H22 N N N 0 -2.681 1.166 -1.848
44 H23 H H23 N N N 0 -1.191 0.018 1.368
45 H24 H H24 N N N 0 -3.511 1.161 1.727
46 H25 H H25 N N N 0 -3.668 1.257 -0.043
47 H26 H H26 N N N 0 -3.619 -1.219 -0.182
48 H27 H H27 N N N 0 -3.462 -1.315 1.588
49 H28 H H28 N N N 0 -6.661 -1.393 2.416
50 H29 H H29 N N N 0 -5.21 -0.563 3.026
51 H30 H H30 N N N 0 -6.556 0.383 2.347
52 H31 H H31 N N N 0 -5.683 -0.791 -1.143
53 H32 H H32 N N N 0 -8.133 -1.348 -0.204
54 H33 H H33 N N N 0 -7.832 -0.035 0.959
55 H34 H H34 N N N 0 -8.976 0.745 -0.988



ELX : Chemical Bonds

Total Number of Bonds: 54
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C4 C3 C C sing 1.51 N N
2 C1 O1 C O sing 1.43 N N
3 C1 C2 C C sing 1.51 N N
4 C10 C8 C C sing 1.51 N N
5 C3 C2 C C doub 1.31 E N
6 C3 C5 C C sing 1.51 N N
7 C6 C5 C C sing 1.53 N N
8 C6 C7 C C sing 1.51 N N
9 C8 C7 C C doub 1.31 E N
10 C8 C9 C C sing 1.51 N N
11 C9 C11 C C sing 1.53 N N
12 C12 C11 C C sing 1.51 N N
13 C12 C13 C C doub 1.31 E N
14 C15 C13 C C sing 1.51 N N
15 C15 C16 C C sing 1.53 N N
16 C13 C14 C C sing 1.51 N N
17 C17 C16 C C sing 1.51 N N
18 C17 C18 C C doub 1.31 N N
19 C19 C18 C C sing 1.51 N N
20 C18 C20 C C sing 1.51 N N
21 C20 H1 C H sing 1.09 N N
22 C20 H2 C H sing 1.09 N N
23 C20 H3 C H sing 1.09 N N
24 C19 H4 C H sing 1.09 N N
25 C19 H5 C H sing 1.09 N N
26 C19 H6 C H sing 1.09 N N
27 C17 H7 C H sing 1.08 N N
28 C16 H8 C H sing 1.09 N N
29 C16 H9 C H sing 1.09 N N
30 C14 H10 C H sing 1.09 N N
31 C14 H11 C H sing 1.09 N N
32 C14 H12 C H sing 1.09 N N
33 C15 H13 C H sing 1.09 N N
34 C15 H14 C H sing 1.09 N N
35 C12 H15 C H sing 1.08 N N
36 C11 H16 C H sing 1.09 N N
37 C11 H17 C H sing 1.09 N N
38 C9 H18 C H sing 1.09 N N
39 C9 H19 C H sing 1.09 N N
40 C10 H20 C H sing 1.09 N N
41 C10 H21 C H sing 1.09 N N
42 C10 H22 C H sing 1.09 N N
43 C7 H23 C H sing 1.08 N N
44 C6 H24 C H sing 1.09 N N
45 C6 H25 C H sing 1.09 N N
46 C5 H26 C H sing 1.09 N N
47 C5 H27 C H sing 1.09 N N
48 C4 H28 C H sing 1.09 N N
49 C4 H29 C H sing 1.09 N N
50 C4 H30 C H sing 1.09 N N
51 C2 H31 C H sing 1.08 N N
52 C1 H32 C H sing 1.09 N N
53 C1 H33 C H sing 1.09 N N
54 O1 H34 O H sing 0.97 N N



ELX : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
ELX 6lop Open in New Window Bound ligand 2 1