data_UQ2
# 
_chem_comp.id                                    UQ2 
_chem_comp.name                                  UBIQUINONE-2 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H26 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        318.407 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     UQ2 
_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        2PRC 
_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 
UQ2 C1   C1   C 0 1 N N N 132.299 71.741 -4.049 -0.566 0.974  -1.360 C1   UQ2 1  
UQ2 C2   C2   C 0 1 N N N 132.441 73.097 -3.514 0.510  1.000  -2.368 C2   UQ2 2  
UQ2 C3   C3   C 0 1 N N N 132.289 73.322 -2.185 0.796  -0.115 -3.078 C3   UQ2 3  
UQ2 C4   C4   C 0 1 N N N 131.982 72.198 -1.285 0.024  -1.351 -2.846 C4   UQ2 4  
UQ2 C5   C5   C 0 1 N N N 131.873 70.839 -1.837 -1.049 -1.373 -1.830 C5   UQ2 5  
UQ2 C6   C6   C 0 1 N N N 132.031 70.618 -3.170 -1.332 -0.269 -1.127 C6   UQ2 6  
UQ2 CM2  CM2  C 0 1 N N N 134.049 73.854 -5.100 0.306  3.084  -3.155 CM2  UQ2 7  
UQ2 CM3  CM3  C 0 1 N N N 132.803 75.779 -2.213 2.824  -0.950 -3.521 CM3  UQ2 8  
UQ2 CM5  CM5  C 0 1 N N N 131.613 69.684 -0.839 -1.832 -2.638 -1.590 CM5  UQ2 9  
UQ2 C7   C7   C 0 1 N N N 132.010 69.224 -3.721 -2.431 -0.294 -0.097 C7   UQ2 10 
UQ2 C8   C8   C 0 1 N N N 130.807 68.869 -4.122 -1.860 -0.695 1.237  C8   UQ2 11 
UQ2 C9   C9   C 0 1 N N N 130.506 67.592 -4.515 -2.074 0.051  2.292  C9   UQ2 12 
UQ2 C10  C10  C 0 1 N N N 131.555 66.504 -4.609 -3.028 1.215  2.210  C10  UQ2 13 
UQ2 C11  C11  C 0 1 N N N 129.070 67.277 -4.908 -1.366 -0.252 3.587  C11  UQ2 14 
UQ2 C12  C12  C 0 1 N N N 128.610 65.852 -4.641 -0.040 0.507  3.635  C12  UQ2 15 
UQ2 C13  C13  C 0 1 N N N 127.566 65.699 -3.585 0.667  0.203  4.930  C13  UQ2 16 
UQ2 C14  C14  C 0 1 N N N 127.472 65.785 -2.193 1.907  -0.219 4.915  C14  UQ2 17 
UQ2 C15  C15  C 0 1 N N N 128.661 66.129 -1.285 2.560  -0.684 6.192  C15  UQ2 18 
UQ2 C16  C16  C 0 1 N N N 126.151 65.550 -1.388 2.681  -0.239 3.622  C16  UQ2 19 
UQ2 O1   O1   O 0 1 N N N 132.352 71.538 -5.292 -0.825 1.974  -0.721 O1   UQ2 20 
UQ2 O2   O2   O 0 1 N N N 132.818 74.057 -4.422 1.214  2.141  -2.582 O2   UQ2 21 
UQ2 O3   O3   O 0 1 N N N 132.460 74.582 -1.619 1.786  -0.095 -4.006 O3   UQ2 22 
UQ2 O4   O4   O 0 1 N N N 131.766 72.399 -0.025 0.278  -2.354 -3.483 O4   UQ2 23 
UQ2 H2M1 1H2M H 0 0 N N N 134.354 74.633 -5.836 0.810  4.042  -3.286 H2M1 UQ2 24 
UQ2 H2M2 2H2M H 0 0 N N N 134.864 73.706 -4.354 -0.035 2.718  -4.123 H2M2 UQ2 25 
UQ2 H2M3 3H2M H 0 0 N N N 134.040 72.855 -5.596 -0.550 3.213  -2.492 H2M3 UQ2 26 
UQ2 H3M1 1H3M H 0 0 N N N 132.940 76.788 -1.759 3.617  -1.018 -4.266 H3M1 UQ2 27 
UQ2 H3M2 2H3M H 0 0 N N N 133.755 75.572 -2.755 3.229  -0.540 -2.596 H3M2 UQ2 28 
UQ2 H3M3 3H3M H 0 0 N N N 132.054 75.924 -3.026 2.418  -1.943 -3.331 H3M3 UQ2 29 
UQ2 H5M1 1H5M H 0 0 N N N 131.530 68.653 -1.257 -1.463 -3.424 -2.249 H5M1 UQ2 30 
UQ2 H5M2 2H5M H 0 0 N N N 132.395 69.698 -0.044 -1.712 -2.948 -0.552 H5M2 UQ2 31 
UQ2 H5M3 3H5M H 0 0 N N N 130.702 69.912 -0.238 -2.887 -2.457 -1.795 H5M3 UQ2 32 
UQ2 H71  1H7  H 0 1 N N N 132.760 69.100 -4.536 -2.878 0.696  -0.019 H71  UQ2 33 
UQ2 H72  2H7  H 0 1 N N N 132.423 68.493 -2.987 -3.193 -1.014 -0.397 H72  UQ2 34 
UQ2 H8   H8   H 0 1 N N N 130.035 69.657 -4.128 -1.273 -1.597 1.325  H8   UQ2 35 
UQ2 H101 1H10 H 0 0 N N N 131.309 65.464 -4.928 -3.512 1.220  1.234  H101 UQ2 36 
UQ2 H102 2H10 H 0 0 N N N 132.370 66.877 -5.271 -3.783 1.121  2.990  H102 UQ2 37 
UQ2 H103 3H10 H 0 0 N N N 132.065 66.441 -3.619 -2.478 2.146  2.347  H103 UQ2 38 
UQ2 H111 1H11 H 0 0 N N N 128.374 67.998 -4.419 -1.992 0.055  4.425  H111 UQ2 39 
UQ2 H112 2H11 H 0 0 N N N 128.903 67.535 -5.979 -1.174 -1.323 3.653  H112 UQ2 40 
UQ2 H121 1H12 H 0 0 N N N 128.264 65.378 -5.589 0.585  0.199  2.798  H121 UQ2 41 
UQ2 H122 2H12 H 0 0 N N N 129.487 65.205 -4.405 -0.232 1.578  3.569  H122 UQ2 42 
UQ2 H13  H13  H 0 1 N N N 126.554 65.444 -3.942 0.152  0.333  5.870  H13  UQ2 43 
UQ2 H151 1H15 H 0 0 N N N 128.586 66.197 -0.174 3.583  -0.996 5.983  H151 UQ2 44 
UQ2 H152 2H15 H 0 0 N N N 129.475 65.403 -1.517 2.568  0.131  6.914  H152 UQ2 45 
UQ2 H153 3H15 H 0 0 N N N 129.086 67.093 -1.648 2.000  -1.525 6.600  H153 UQ2 46 
UQ2 H161 1H16 H 0 0 N N N 126.076 65.618 -0.277 2.084  0.219  2.834  H161 UQ2 47 
UQ2 H162 2H16 H 0 0 N N N 125.383 66.239 -1.810 3.610  0.317  3.746  H162 UQ2 48 
UQ2 H163 3H16 H 0 0 N N N 125.764 64.545 -1.680 2.909  -1.270 3.352  H163 UQ2 49 
# 
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 
UQ2 C1  C2   SING N N 1  
UQ2 C1  C6   SING N N 2  
UQ2 C1  O1   DOUB N N 3  
UQ2 C2  C3   DOUB N N 4  
UQ2 C2  O2   SING N N 5  
UQ2 C3  C4   SING N N 6  
UQ2 C3  O3   SING N N 7  
UQ2 C4  C5   SING N N 8  
UQ2 C4  O4   DOUB N N 9  
UQ2 C5  C6   DOUB N N 10 
UQ2 C5  CM5  SING N N 11 
UQ2 C6  C7   SING N N 12 
UQ2 CM2 O2   SING N N 13 
UQ2 CM2 H2M1 SING N N 14 
UQ2 CM2 H2M2 SING N N 15 
UQ2 CM2 H2M3 SING N N 16 
UQ2 CM3 O3   SING N N 17 
UQ2 CM3 H3M1 SING N N 18 
UQ2 CM3 H3M2 SING N N 19 
UQ2 CM3 H3M3 SING N N 20 
UQ2 CM5 H5M1 SING N N 21 
UQ2 CM5 H5M2 SING N N 22 
UQ2 CM5 H5M3 SING N N 23 
UQ2 C7  C8   SING N N 24 
UQ2 C7  H71  SING N N 25 
UQ2 C7  H72  SING N N 26 
UQ2 C8  C9   DOUB N E 27 
UQ2 C8  H8   SING N N 28 
UQ2 C9  C10  SING N N 29 
UQ2 C9  C11  SING N N 30 
UQ2 C10 H101 SING N N 31 
UQ2 C10 H102 SING N N 32 
UQ2 C10 H103 SING N N 33 
UQ2 C11 C12  SING N N 34 
UQ2 C11 H111 SING N N 35 
UQ2 C11 H112 SING N N 36 
UQ2 C12 C13  SING N N 37 
UQ2 C12 H121 SING N N 38 
UQ2 C12 H122 SING N N 39 
UQ2 C13 C14  DOUB N N 40 
UQ2 C13 H13  SING N N 41 
UQ2 C14 C15  SING N N 42 
UQ2 C14 C16  SING N N 43 
UQ2 C15 H151 SING N N 44 
UQ2 C15 H152 SING N N 45 
UQ2 C15 H153 SING N N 46 
UQ2 C16 H161 SING N N 47 
UQ2 C16 H162 SING N N 48 
UQ2 C16 H163 SING N N 49 
# 
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 
UQ2 SMILES           ACDLabs              10.04 O=C1C(=C(C(=O)C(OC)=C1OC)C)C\C=C(/C)CC\C=C(/C)C                                                                
UQ2 InChI            InChI                1.02b InChI=1/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+ 
UQ2 InChIKey         InChI                1.02b SQQWBSBBCSFQGC-JLHYYAGUBB                                                                                      
UQ2 SMILES_CANONICAL CACTVS               3.341 COC1=C(OC)C(=O)C(=C(C)C1=O)C\C=C(/C)CCC=C(C)C                                                                  
UQ2 SMILES           CACTVS               3.341 COC1=C(OC)C(=O)C(=C(C)C1=O)CC=C(C)CCC=C(C)C                                                                    
UQ2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=C(C(=O)C(=C(C1=O)OC)OC)C\C=C(/C)\CCC=C(C)C                                                                 
UQ2 SMILES           "OpenEye OEToolkits" 1.5.0 CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=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 
UQ2 "SYSTEMATIC NAME" ACDLabs              10.04 2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione 
UQ2 "SYSTEMATIC NAME" "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   
# 
