Chemical Components in the PDB

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UQ2 : Summary

Code

UQ2

One-letter code

X

Molecule name

UBIQUINONE-2

Systematic names

ProgramVersionName
ACDLabs 10.04 2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
OpenEye OEToolkits 1.5.0 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,6-dimethoxy-3-methyl-cyclohexa-2,5-diene-1,4-dione

Formula

C19 H26 O4

Formal charge

0

Molecular weight

318.407 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C(=C(C(=O)C(OC)=C1OC)C)C\C=C(/C)CC\C=C(/C)C
SMILES CACTVS 3.341 COC1=C(OC)C(=O)C(=C(C)C1=O)CC=C(C)CCC=C(C)C
SMILES OpenEye OEToolkits 1.5.0 CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)C
Canonical SMILES CACTVS 3.341 COC1=C(OC)C(=O)C(=C(C)C1=O)C\C=C(/C)CCC=C(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=C(C(=O)C(=C(C1=O)OC)OC)C\C=C(/C)\CCC=C(C)C

IUPAC InChI

InChI=1S/C19H26O4/c1-12(2)8-7-9-13(3)10-11-15-14(4)16(20)18(22-5)19(23-6)17(15)21/h8,10H,7,9,11H2,1-6H3/b13-10+

IUPAC InChI key

SQQWBSBBCSFQGC-JLHYYAGUSA-N
UQ2

wwPDB Information

Atom count

49 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



UQ2 : Atoms of Molecule

Total Number of Atoms: 49
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 -0.566 0.974 -1.36
2 C2 C C2 N N N 0 0.51 1.0 -2.368
3 C3 C C3 N N N 0 0.796 -0.115 -3.078
4 C4 C C4 N N N 0 0.024 -1.351 -2.846
5 C5 C C5 N N N 0 -1.049 -1.373 -1.83
6 C6 C C6 N N N 0 -1.332 -0.269 -1.127
7 CM2 C CM2 N N N 0 0.306 3.084 -3.155
8 CM3 C CM3 N N N 0 2.824 -0.95 -3.521
9 CM5 C CM5 N N N 0 -1.832 -2.638 -1.59
10 C7 C C7 N N N 0 -2.431 -0.294 -0.097
11 C8 C C8 N N N 0 -1.86 -0.695 1.237
12 C9 C C9 N N N 0 -2.074 0.051 2.292
13 C10 C C10 N N N 0 -3.028 1.215 2.21
14 C11 C C11 N N N 0 -1.366 -0.252 3.587
15 C12 C C12 N N N 0 -0.04 0.507 3.635
16 C13 C C13 N N N 0 0.667 0.203 4.93
17 C14 C C14 N N N 0 1.907 -0.219 4.915
18 C15 C C15 N N N 0 2.56 -0.684 6.192
19 C16 C C16 N N N 0 2.681 -0.239 3.622
20 O1 O O1 N N N 0 -0.825 1.974 -0.721
21 O2 O O2 N N N 0 1.214 2.141 -2.582
22 O3 O O3 N N N 0 1.786 -0.095 -4.006
23 O4 O O4 N N N 0 0.278 -2.354 -3.483
24 H2M1 H 1H2M N N N 0 0.81 4.042 -3.286
25 H2M2 H 2H2M N N N 0 -0.035 2.718 -4.123
26 H2M3 H 3H2M N N N 0 -0.55 3.213 -2.492
27 H3M1 H 1H3M N N N 0 3.617 -1.018 -4.266
28 H3M2 H 2H3M N N N 0 3.229 -0.54 -2.596
29 H3M3 H 3H3M N N N 0 2.418 -1.943 -3.331
30 H5M1 H 1H5M N N N 0 -1.463 -3.424 -2.249
31 H5M2 H 2H5M N N N 0 -1.712 -2.948 -0.552
32 H5M3 H 3H5M N N N 0 -2.887 -2.457 -1.795
33 H71 H 1H7 N N N 0 -2.878 0.696 -0.019
34 H72 H 2H7 N N N 0 -3.193 -1.014 -0.397
35 H8 H H8 N N N 0 -1.273 -1.597 1.325
36 H101 H 1H10 N N N 0 -3.512 1.22 1.234
37 H102 H 2H10 N N N 0 -3.783 1.121 2.99
38 H103 H 3H10 N N N 0 -2.478 2.146 2.347
39 H111 H 1H11 N N N 0 -1.992 0.055 4.425
40 H112 H 2H11 N N N 0 -1.174 -1.323 3.653
41 H121 H 1H12 N N N 0 0.585 0.199 2.798
42 H122 H 2H12 N N N 0 -0.232 1.578 3.569
43 H13 H H13 N N N 0 0.152 0.333 5.87
44 H151 H 1H15 N N N 0 3.583 -0.996 5.983
45 H152 H 2H15 N N N 0 2.568 0.131 6.914
46 H153 H 3H15 N N N 0 2.0 -1.525 6.6
47 H161 H 1H16 N N N 0 2.084 0.219 2.834
48 H162 H 2H16 N N N 0 3.61 0.317 3.746
49 H163 H 3H16 N N N 0 2.909 -1.27 3.352



UQ2 : Chemical Bonds

Total Number of Bonds: 49
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 C2 C C sing 1.47 N N
2 C1 C6 C C sing 1.48 N N
3 C1 O1 C O doub 1.21 N N
4 C2 C3 C C doub 1.35 N N
5 C2 O2 C O sing 1.36 N N
6 C3 C4 C C sing 1.48 N N
7 C3 O3 C O sing 1.36 N N
8 C4 C5 C C sing 1.48 N N
9 C4 O4 C O doub 1.22 N N
10 C5 C6 C C doub 1.34 N N
11 C5 CM5 C C sing 1.51 N N
12 C6 C7 C C sing 1.51 N N
13 CM2 O2 C O sing 1.43 N N
14 CM2 H2M1 C H sing 1.09 N N
15 CM2 H2M2 C H sing 1.09 N N
16 CM2 H2M3 C H sing 1.09 N N
17 CM3 O3 C O sing 1.43 N N
18 CM3 H3M1 C H sing 1.09 N N
19 CM3 H3M2 C H sing 1.09 N N
20 CM3 H3M3 C H sing 1.09 N N
21 CM5 H5M1 C H sing 1.09 N N
22 CM5 H5M2 C H sing 1.09 N N
23 CM5 H5M3 C H sing 1.09 N N
24 C7 C8 C C sing 1.51 N N
25 C7 H71 C H sing 1.09 N N
26 C7 H72 C H sing 1.09 N N
27 C8 C9 C C doub 1.31 E N
28 C8 H8 C H sing 1.08 N N
29 C9 C10 C C sing 1.51 N N
30 C9 C11 C C sing 1.51 N N
31 C10 H101 C H sing 1.09 N N
32 C10 H102 C H sing 1.09 N N
33 C10 H103 C H sing 1.09 N N
34 C11 C12 C C sing 1.53 N N
35 C11 H111 C H sing 1.09 N N
36 C11 H112 C H sing 1.09 N N
37 C12 C13 C C sing 1.51 N N
38 C12 H121 C H sing 1.09 N N
39 C12 H122 C H sing 1.09 N N
40 C13 C14 C C doub 1.31 N N
41 C13 H13 C H sing 1.08 N N
42 C14 C15 C C sing 1.51 N N
43 C14 C16 C C sing 1.51 N N
44 C15 H151 C H sing 1.09 N N
45 C15 H152 C H sing 1.09 N N
46 C15 H153 C H sing 1.09 N N
47 C16 H161 C H sing 1.09 N N
48 C16 H162 C H sing 1.09 N N
49 C16 H163 C H sing 1.09 N N



UQ2 : Used in PDB Entries

Total Number of PDB Entries: 27
Ligand Code PDB Entry ID Type Total Distinct
UQ2 1nek Open in New Window Bound ligand 1 1
UQ2 1ntz Open in New Window Bound ligand 2 1
UQ2 1r2c Open in New Window Bound ligand 1 1
UQ2 1sqq Open in New Window Bound ligand 1 1
UQ2 1sqv Open in New Window Bound ligand 1 1
UQ2 1sqx Open in New Window Bound ligand 1 1
UQ2 2k74 Open in New Window Bound ligand 1 1
UQ2 2prc Open in New Window Bound ligand 1 1
UQ2 2qjy Open in New Window Bound ligand 6 1
UQ2 2uws Open in New Window Bound ligand 1 1
UQ2 2uwt Open in New Window Bound ligand 1 1
UQ2 2uwu Open in New Window Bound ligand 1 1
UQ2 2uwv Open in New Window Bound ligand 1 1
UQ2 2uww Open in New Window Bound ligand 1 1
UQ2 2ux3 Open in New Window Bound ligand 1 1
UQ2 2ux4 Open in New Window Bound ligand 1 1
UQ2 2ux5 Open in New Window Bound ligand 1 1
UQ2 2uxj Open in New Window Bound ligand 1 1
UQ2 2uxk Open in New Window Bound ligand 1 1
UQ2 2uxl Open in New Window Bound ligand 1 1
UQ2 2uxm Open in New Window Bound ligand 1 1
UQ2 4gav Open in New Window Bound ligand 2 1
UQ2 7dgq Open in New Window Bound ligand 1 1
UQ2 7jz2 Open in New Window Bound ligand 3 1
UQ2 7q7q Open in New Window Bound ligand 2 1
UQ2 8a1u Open in New Window Bound ligand 1 1
UQ2 8a1v Open in New Window Bound ligand 1 1