data_UQ5
# 
_chem_comp.id                                    UQ5 
_chem_comp.name                                  2,3-DIMETHOXY-5-METHYL-6-(3,11,15,19-TETRAMETHYL-EICOSA-2,6,10,14,18-PENTAENYL)-[1,4]BENZOQUINONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C34 H50 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-10-11 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        522.758 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UQ5 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2GMH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
UQ5 C1   C1   C 0 1 N N N 71.098 26.447 101.899 6.932   0.326  1.751  C1   UQ5 1  
UQ5 C2   C2   C 0 1 N N N 69.923 27.338 102.076 7.496   1.618  1.306  C2   UQ5 2  
UQ5 C3   C3   C 0 1 N N N 68.552 26.917 101.700 7.659   1.895  -0.134 C3   UQ5 3  
UQ5 C4   C4   C 0 1 N N N 68.359 25.612 101.176 7.302   0.960  -1.045 C4   UQ5 4  
UQ5 C5   C5   C 0 1 N N N 69.542 24.756 101.016 6.746   -0.330 -0.595 C5   UQ5 5  
UQ5 C6   C6   C 0 1 N N N 70.981 25.204 101.393 6.579   -0.599 0.850  C6   UQ5 6  
UQ5 C1M  C1M  C 0 1 N N N 72.450 26.930 102.304 6.760   0.046  3.222  C1M  UQ5 7  
UQ5 C3M  C3M  C 0 1 N N N 67.339 28.847 100.883 7.209   4.086  -0.211 C3M  UQ5 8  
UQ5 C4M  C4M  C 0 1 N N N 66.616 24.526 99.720  8.472   0.322  -2.842 C4M  UQ5 9  
UQ5 C7   C7   C 0 1 N N N 72.192 24.257 101.180 6.010   -1.917 1.308  C7   UQ5 10 
UQ5 C8   C8   C 0 1 N N N 72.090 23.084 100.372 4.505   -1.847 1.294  C8   UQ5 11 
UQ5 C9   C9   C 0 1 N N N 71.767 21.766 100.874 3.812   -2.757 0.657  C9   UQ5 12 
UQ5 C10  C10  C 0 1 N N N 71.548 21.647 102.342 4.507   -3.961 0.073  C10  UQ5 13 
UQ5 C11  C11  C 0 1 N N N 71.583 20.614 99.997  2.321   -2.602 0.507  C11  UQ5 14 
UQ5 C12  C12  C 0 1 N N N 70.052 20.552 100.100 2.009   -1.946 -0.840 C12  UQ5 15 
UQ5 C13  C13  C 0 1 N N N 69.091 19.935 99.162  0.517   -1.791 -0.990 C13  UQ5 16 
UQ5 C14  C14  C 0 1 N N N 68.276 20.644 98.267  0.007   -0.620 -1.283 C14  UQ5 17 
UQ5 C15  C15  C 0 1 N N N 68.358 22.173 98.175  0.914   0.533  -1.627 C15  UQ5 18 
UQ5 C16  C16  C 0 1 N N N 67.341 19.883 97.407  -1.487  -0.427 -1.276 C16  UQ5 19 
UQ5 C17  C17  C 0 1 N N N 67.076 20.394 96.006  -1.924  0.130  0.080  C17  UQ5 20 
UQ5 C18  C18  C 0 1 N N N 67.613 19.733 94.806  -3.418  0.323  0.087  C18  UQ5 21 
UQ5 C19  C19  C 0 1 N N N 67.718 18.332 94.450  -4.143  -0.206 1.041  C19  UQ5 22 
UQ5 C20  C20  C 0 1 N N N 67.254 17.312 95.342  -3.490  -1.055 2.101  C20  UQ5 23 
UQ5 C21  C21  C 0 1 N N N 68.365 17.980 93.065  -5.630  0.035  1.080  C21  UQ5 24 
UQ5 C22  C22  C 0 1 N N N 68.011 16.681 92.452  -6.353  -1.123 0.389  C22  UQ5 25 
UQ5 C23  C23  C 0 1 N N N 69.000 15.725 92.581  -7.840  -0.882 0.427  C23  UQ5 26 
UQ5 C24  C24  C 0 1 N N N 69.426 14.809 91.642  -8.509  -0.739 -0.689 C24  UQ5 27 
UQ5 C25  C25  C 0 1 N N N 68.690 14.784 90.212  -7.774  -0.646 -2.002 C25  UQ5 28 
UQ5 C26  C26  C 0 1 N N N 70.567 13.825 91.933  -10.014 -0.666 -0.662 C26  UQ5 29 
UQ5 C27  C27  C 0 1 N N N 70.848 12.983 90.733  -10.453 0.800  -0.637 C27  UQ5 30 
UQ5 C28  C28  C 0 1 N N N 70.128 11.669 90.443  -11.958 0.872  -0.609 C28  UQ5 31 
UQ5 C29  C29  C 0 1 N N N 68.630 11.347 90.600  -12.563 1.584  0.310  C29  UQ5 32 
UQ5 C30  C30  C 0 1 N N N 67.948 11.199 91.992  -11.759 2.464  1.232  C30  UQ5 33 
UQ5 C31  C31  C 0 1 N N N 67.556 11.247 89.488  -14.063 1.521  0.446  C31  UQ5 34 
UQ5 O2   O2   O 0 1 N N N 69.980 28.474 102.524 7.816   2.456  2.126  O2   UQ5 35 
UQ5 O3   O3   O 0 1 N N N 67.555 27.926 101.914 8.172   3.084  -0.545 O3   UQ5 36 
UQ5 O4   O4   O 0 1 N N N 67.006 25.267 100.870 7.456   1.209  -2.371 O4   UQ5 37 
UQ5 O5   O5   O 0 1 N N N 69.407 23.640 100.562 6.425   -1.171 -1.411 O5   UQ5 38 
UQ5 H1M1 1H1M H 0 0 N N N 73.080 27.049 101.410 7.666   -0.417 3.612  H1M1 UQ5 39 
UQ5 H1M2 2H1M H 0 0 N N N 72.355 27.898 102.817 6.574   0.982  3.750  H1M2 UQ5 40 
UQ5 H1M3 3H1M H 0 0 N N N 72.912 26.199 102.984 5.916   -0.627 3.367  H1M3 UQ5 41 
UQ5 H3M1 1H3M H 0 0 N N N 67.282 29.862 101.303 6.296   3.917  -0.783 H3M1 UQ5 42 
UQ5 H3M2 2H3M H 0 0 N N N 68.170 28.794 100.164 6.985   4.034  0.854  H3M2 UQ5 43 
UQ5 H3M3 3H3M H 0 0 N N N 66.395 28.609 100.371 7.611   5.070  -0.450 H3M3 UQ5 44 
UQ5 H4M1 1H4M H 0 0 N N N 66.515 25.206 98.862  9.419   0.564  -2.360 H4M1 UQ5 45 
UQ5 H4M2 2H4M H 0 0 N N N 67.379 23.766 99.498  8.196   -0.706 -2.605 H4M2 UQ5 46 
UQ5 H4M3 3H4M H 0 0 N N N 65.652 24.033 99.912  8.577   0.429  -3.922 H4M3 UQ5 47 
UQ5 H71  1H7  H 0 1 N N N 72.972 24.874 100.709 6.343   -2.710 0.637  H71  UQ5 48 
UQ5 H72  2H7  H 0 1 N N N 72.360 23.846 102.186 6.355   -2.129 2.320  H72  UQ5 49 
UQ5 H8   H8   H 0 1 N N N 72.266 23.188 99.312  3.997   -1.045 1.810  H8   UQ5 50 
UQ5 H101 1H10 H 0 0 N N N 72.520 21.618 102.857 5.558   -3.949 0.362  H101 UQ5 51 
UQ5 H102 2H10 H 0 0 N N N 70.971 22.513 102.698 4.037   -4.870 0.449  H102 UQ5 52 
UQ5 H103 3H10 H 0 0 N N N 70.992 20.722 102.556 4.428   -3.934 -1.014 H103 UQ5 53 
UQ5 H111 1H11 H 0 0 N N N 71.956 20.767 98.974  1.847   -3.583 0.552  H111 UQ5 54 
UQ5 H112 2H11 H 0 0 N N N 72.131 19.699 100.267 1.938   -1.976 1.313  H112 UQ5 55 
UQ5 H121 1H12 H 0 0 N N N 69.879 20.009 101.041 2.483   -0.965 -0.884 H121 UQ5 56 
UQ5 H122 2H12 H 0 0 N N N 69.822 21.611 99.913  2.392   -2.572 -1.646 H122 UQ5 57 
UQ5 H13  H13  H 0 1 N N N 69.010 18.858 99.166  -0.131  -2.644 -0.855 H13  UQ5 58 
UQ5 H151 1H15 H 0 0 N N N 68.378 22.601 99.188  1.946   0.182  -1.673 H151 UQ5 59 
UQ5 H152 2H15 H 0 0 N N N 69.275 22.459 97.638  0.627   0.945  -2.594 H152 UQ5 60 
UQ5 H153 3H15 H 0 0 N N N 67.481 22.555 97.633  0.827   1.304  -0.862 H153 UQ5 61 
UQ5 H161 1H16 H 0 0 N N N 67.764 18.873 97.299  -1.767  0.273  -2.064 H161 UQ5 62 
UQ5 H162 2H16 H 0 0 N N N 66.370 19.960 97.918  -1.978  -1.385 -1.451 H162 UQ5 63 
UQ5 H171 1H17 H 0 0 N N N 65.983 20.366 95.888  -1.645  -0.570 0.867  H171 UQ5 64 
UQ5 H172 2H17 H 0 0 N N N 67.613 21.354 96.003  -1.433  1.087  0.255  H172 UQ5 65 
UQ5 H18  H18  H 0 1 N N N 67.997 20.412 94.059  -3.892  0.898  -0.696 H18  UQ5 66 
UQ5 H201 1H20 H 0 0 N N N 67.135 16.368 94.790  -2.409  -1.047 1.958  H201 UQ5 67 
UQ5 H202 2H20 H 0 0 N N N 67.985 17.173 96.152  -3.729  -0.655 3.086  H202 UQ5 68 
UQ5 H203 3H20 H 0 0 N N N 66.285 17.611 95.769  -3.858  -2.078 2.024  H203 UQ5 69 
UQ5 H211 1H21 H 0 0 N N N 68.050 18.762 92.358  -5.960  0.103  2.116  H211 UQ5 70 
UQ5 H212 2H21 H 0 0 N N N 69.445 17.914 93.265  -5.861  0.967  0.563  H212 UQ5 71 
UQ5 H221 1H22 H 0 0 N N N 67.103 16.304 92.946  -6.022  -1.191 -0.648 H221 UQ5 72 
UQ5 H222 2H22 H 0 0 N N N 67.865 16.857 91.376  -6.122  -2.055 0.905  H222 UQ5 73 
UQ5 H23  H23  H 0 1 N N N 69.502 15.691 93.536  -8.353  -0.828 1.376  H23  UQ5 74 
UQ5 H251 1H25 H 0 0 N N N 67.600 14.778 90.360  -6.701  -0.613 -1.816 H251 UQ5 75 
UQ5 H252 2H25 H 0 0 N N N 68.977 15.676 89.636  -8.010  -1.518 -2.612 H252 UQ5 76 
UQ5 H253 3H25 H 0 0 N N N 68.990 13.880 89.661  -8.081  0.258  -2.527 H253 UQ5 77 
UQ5 H261 1H26 H 0 0 N N N 71.473 14.391 92.197  -10.418 -1.151 -1.550 H261 UQ5 78 
UQ5 H262 2H26 H 0 0 N N N 70.271 13.171 92.766  -10.386 -1.172 0.229  H262 UQ5 79 
UQ5 H271 1H27 H 0 0 N N N 70.623 13.629 89.871  -10.050 1.285  0.252  H271 UQ5 80 
UQ5 H272 2H27 H 0 0 N N N 71.873 12.639 90.934  -10.082 1.306  -1.528 H272 UQ5 81 
UQ5 H28  H28  H 0 1 N N N 70.748 10.862 90.082  -12.539 0.338  -1.347 H28  UQ5 82 
UQ5 H301 1H30 H 0 0 N N N 68.718 11.164 92.776  -10.697 2.344  1.014  H301 UQ5 83 
UQ5 H302 2H30 H 0 0 N N N 67.284 12.058 92.168  -12.045 3.505  1.081  H302 UQ5 84 
UQ5 H303 3H30 H 0 0 N N N 67.360 10.270 92.015  -11.952 2.180  2.266  H303 UQ5 85 
UQ5 H311 1H31 H 0 0 N N N 66.556 11.223 89.945  -14.467 0.838  -0.301 H311 UQ5 86 
UQ5 H312 2H31 H 0 0 N N N 67.635 12.120 88.823  -14.323 1.166  1.443  H312 UQ5 87 
UQ5 H313 3H31 H 0 0 N N N 67.715 10.327 88.907  -14.483 2.516  0.293  H313 UQ5 88 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
UQ5 C1  C2   SING N N 1  
UQ5 C1  C6   DOUB N N 2  
UQ5 C1  C1M  SING N N 3  
UQ5 C2  C3   SING N N 4  
UQ5 C2  O2   DOUB N N 5  
UQ5 C3  C4   DOUB N N 6  
UQ5 C3  O3   SING N N 7  
UQ5 C4  C5   SING N N 8  
UQ5 C4  O4   SING N N 9  
UQ5 C5  C6   SING N N 10 
UQ5 C5  O5   DOUB N N 11 
UQ5 C6  C7   SING N N 12 
UQ5 C1M H1M1 SING N N 13 
UQ5 C1M H1M2 SING N N 14 
UQ5 C1M H1M3 SING N N 15 
UQ5 C3M O3   SING N N 16 
UQ5 C3M H3M1 SING N N 17 
UQ5 C3M H3M2 SING N N 18 
UQ5 C3M H3M3 SING N N 19 
UQ5 C4M O4   SING N N 20 
UQ5 C4M H4M1 SING N N 21 
UQ5 C4M H4M2 SING N N 22 
UQ5 C4M H4M3 SING N N 23 
UQ5 C7  C8   SING N N 24 
UQ5 C7  H71  SING N N 25 
UQ5 C7  H72  SING N N 26 
UQ5 C8  C9   DOUB N E 27 
UQ5 C8  H8   SING N N 28 
UQ5 C9  C10  SING N N 29 
UQ5 C9  C11  SING N N 30 
UQ5 C10 H101 SING N N 31 
UQ5 C10 H102 SING N N 32 
UQ5 C10 H103 SING N N 33 
UQ5 C11 C12  SING N N 34 
UQ5 C11 H111 SING N N 35 
UQ5 C11 H112 SING N N 36 
UQ5 C12 C13  SING N N 37 
UQ5 C12 H121 SING N N 38 
UQ5 C12 H122 SING N N 39 
UQ5 C13 C14  DOUB N E 40 
UQ5 C13 H13  SING N N 41 
UQ5 C14 C15  SING N N 42 
UQ5 C14 C16  SING N N 43 
UQ5 C15 H151 SING N N 44 
UQ5 C15 H152 SING N N 45 
UQ5 C15 H153 SING N N 46 
UQ5 C16 C17  SING N N 47 
UQ5 C16 H161 SING N N 48 
UQ5 C16 H162 SING N N 49 
UQ5 C17 C18  SING N N 50 
UQ5 C17 H171 SING N N 51 
UQ5 C17 H172 SING N N 52 
UQ5 C18 C19  DOUB N E 53 
UQ5 C18 H18  SING N N 54 
UQ5 C19 C20  SING N N 55 
UQ5 C19 C21  SING N N 56 
UQ5 C20 H201 SING N N 57 
UQ5 C20 H202 SING N N 58 
UQ5 C20 H203 SING N N 59 
UQ5 C21 C22  SING N N 60 
UQ5 C21 H211 SING N N 61 
UQ5 C21 H212 SING N N 62 
UQ5 C22 C23  SING N N 63 
UQ5 C22 H221 SING N N 64 
UQ5 C22 H222 SING N N 65 
UQ5 C23 C24  DOUB N E 66 
UQ5 C23 H23  SING N N 67 
UQ5 C24 C25  SING N N 68 
UQ5 C24 C26  SING N N 69 
UQ5 C25 H251 SING N N 70 
UQ5 C25 H252 SING N N 71 
UQ5 C25 H253 SING N N 72 
UQ5 C26 C27  SING N N 73 
UQ5 C26 H261 SING N N 74 
UQ5 C26 H262 SING N N 75 
UQ5 C27 C28  SING N N 76 
UQ5 C27 H271 SING N N 77 
UQ5 C27 H272 SING N N 78 
UQ5 C28 C29  DOUB N N 79 
UQ5 C28 H28  SING N N 80 
UQ5 C29 C30  SING N N 81 
UQ5 C29 C31  SING N N 82 
UQ5 C30 H301 SING N N 83 
UQ5 C30 H302 SING N N 84 
UQ5 C30 H303 SING N N 85 
UQ5 C31 H311 SING N N 86 
UQ5 C31 H312 SING N N 87 
UQ5 C31 H313 SING N N 88 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
UQ5 SMILES           ACDLabs              10.04 O=C1C(=C(C(=O)C(OC)=C1OC)C)C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC/C=C(/C)C                                                                                                                            
UQ5 InChI            InChI                1.02b InChI=1/C34H50O4/c1-24(2)14-10-15-25(3)16-11-17-26(4)18-12-19-27(5)20-13-21-28(6)22-23-30-29(7)31(35)33(37-8)34(38-9)32(30)36/h14,16,18,20,22H,10-13,15,17,19,21,23H2,1-9H3/b25-16+,26-18+,27-20+,28-22+ 
UQ5 InChIKey         InChI                1.02b NYFAQDMDAFCWPU-UVCHAVPFBB                                                                                                                                                                                
UQ5 SMILES_CANONICAL CACTVS               3.341 COC1=C(OC)C(=O)C(=C(C)C1=O)C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C                                                                                                                              
UQ5 SMILES           CACTVS               3.341 COC1=C(OC)C(=O)C(=C(C)C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C                                                                                                                                      
UQ5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=C(C(=O)C(=C(C1=O)OC)OC)C\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C                                                                                                                          
UQ5 SMILES           "OpenEye OEToolkits" 1.5.0 CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C                                                                                                                                      
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
UQ5 "SYSTEMATIC NAME" ACDLabs              10.04 2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-yl]cyclohexa-2,5-diene-1,4-dione 
UQ5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenyl]cyclohexa-2,5-diene-1,4-dione    
# 
