data_A1L64
# 
_chem_comp.id                                    A1L64 
_chem_comp.name                                  "Coenzyme Q4" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H42 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "Ubiquinone-4; 2,3-dimethoxy-5-methyl-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-2,5-diene-1,4-dione" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-25 
_chem_comp.pdbx_modified_date                    2025-04-18 
_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                        454.641 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L64 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9KC5 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1L64 C1  C1  C 0 1 N N N N N N 110.971 126.260 114.117 5.264   -0.652 1.535  C1  A1L64 1  
A1L64 C2  C2  C 0 1 N N N N N N 112.210 126.977 113.986 6.002   0.629  1.556  C2  A1L64 2  
A1L64 C3  C3  C 0 1 N N N N N N 112.341 128.310 114.408 6.206   1.384  0.305  C3  A1L64 3  
A1L64 C4  C4  C 0 1 N N N N N N 111.198 129.003 114.877 5.715   0.902  -0.860 C4  A1L64 4  
A1L64 C5  C5  C 0 1 N N N N N N 109.993 128.279 115.031 4.979   -0.377 -0.875 C5  A1L64 5  
A1L64 C6  C6  C 0 1 N N N N N N 109.871 126.924 114.619 4.778   -1.129 0.383  C6  A1L64 6  
A1L64 C1M C7  C 0 1 N N N N N N 110.963 124.826 113.687 5.062   -1.425 2.813  C1M A1L64 7  
A1L64 C3M C8  C 0 1 N N N N N N 113.981 129.879 113.722 6.296   3.636  1.057  C3M A1L64 8  
A1L64 C4M C9  C 0 1 N N N N N N 112.101 130.844 116.092 6.743   0.996  -3.001 C4M A1L64 9  
A1L64 C7  C10 C 0 1 N N N N N N 108.545 126.230 114.781 4.026   -2.435 0.366  C7  A1L64 10 
A1L64 C8  C11 C 0 1 N N N N N N 108.384 125.577 116.125 2.547   -2.163 0.461  C8  A1L64 11 
A1L64 C9  C12 C 0 1 N N N N N N 107.452 125.829 117.027 1.747   -2.548 -0.503 C9  A1L64 12 
A1L64 C10 C13 C 0 1 N N N N N N 106.335 126.826 116.816 2.303   -3.282 -1.696 C10 A1L64 13 
A1L64 C11 C14 C 0 1 N N N N N N 107.474 125.142 118.361 0.271   -2.257 -0.418 C11 A1L64 14 
A1L64 C12 C15 C 0 1 N N N N N N 106.826 123.789 118.363 -0.038  -0.964 -1.174 C12 A1L64 15 
A1L64 C13 C16 C 0 1 N N N N N N 106.104 123.508 119.638 -1.514  -0.673 -1.090 C13 A1L64 16 
A1L64 C14 C17 C 0 1 N N N N N N 105.241 122.528 119.882 -1.933  0.429  -0.519 C14 A1L64 17 
A1L64 C15 C18 C 0 1 N N N N N N 105.418 121.106 119.453 -0.938  1.413  0.042  C15 A1L64 18 
A1L64 C16 C19 C 0 1 N N N N N N 103.837 122.884 120.269 -3.410  0.714  -0.422 C16 A1L64 19 
A1L64 C17 C20 C 0 1 N N N N N N 103.519 122.666 121.707 -3.932  0.244  0.937  C17 A1L64 20 
A1L64 C18 C21 C 0 1 N N N N N N 102.142 122.111 121.863 -5.409  0.528  1.034  C18 A1L64 21 
A1L64 C19 C22 C 0 1 N N N N N N 101.596 121.575 122.945 -6.259  -0.460 1.165  C19 A1L64 22 
A1L64 C20 C23 C 0 1 N N N N N N 102.250 121.564 124.293 -5.767  -1.884 1.150  C20 A1L64 23 
A1L64 C21 C24 C 0 1 N N N N N N 100.274 120.873 122.855 -7.729  -0.172 1.332  C21 A1L64 24 
A1L64 C22 C25 C 0 1 N N N N N N 100.422 119.395 122.549 -8.420  -0.242 -0.031 C22 A1L64 25 
A1L64 C23 C26 C 0 1 N N N N N N 99.774  118.578 123.622 -9.889  0.046  0.135  C23 A1L64 26 
A1L64 C24 C27 C 0 1 N N N N N N 100.095 117.363 124.056 -10.434 1.057  -0.494 C24 A1L64 27 
A1L64 C25 C28 C 0 1 N N N N N N 99.628  116.819 125.370 -9.569  2.016  -1.270 C25 A1L64 28 
A1L64 C26 C29 C 0 1 N N N N N N 100.891 116.404 123.214 -11.927 1.262  -0.443 C26 A1L64 29 
A1L64 O2  O1  O 0 1 N N N N N N 113.189 126.440 113.488 6.441   1.059  2.604  O2  A1L64 30 
A1L64 O3  O2  O 0 1 N N N N N N 113.657 128.631 114.318 6.884   2.560  0.323  O3  A1L64 31 
A1L64 O4  O3  O 0 1 N N N N N N 111.012 130.252 115.384 5.900   1.594  -2.014 O4  A1L64 32 
A1L64 O5  O4  O 0 1 N N N N N N 109.061 128.863 115.563 4.538   -0.812 -1.920 O5  A1L64 33 
A1L64 H1  H1  H 0 1 N N N N N N 109.960 124.402 113.840 5.895   -2.113 2.957  H1  A1L64 34 
A1L64 H2  H2  H 0 1 N N N N N N 111.229 124.761 112.622 5.013   -0.732 3.653  H2  A1L64 35 
A1L64 H3  H3  H 0 1 N N N N N N 111.695 124.261 114.283 4.131   -1.990 2.753  H3  A1L64 36 
A1L64 H4  H4  H 0 1 N N N N N N 115.073 130.010 113.714 5.281   3.808  0.700  H4  A1L64 37 
A1L64 H5  H5  H 0 1 N N N N N N 113.602 129.902 112.690 6.270   3.382  2.117  H5  A1L64 38 
A1L64 H6  H6  H 0 1 N N N N N N 113.519 130.692 114.301 6.889   4.540  0.914  H6  A1L64 39 
A1L64 H7  H7  H 0 1 N N N N N N 111.810 131.845 116.442 6.374   -0.001 -3.239 H7  A1L64 40 
A1L64 H8  H8  H 0 1 N N N N N N 112.362 130.215 116.956 6.739   1.610  -3.902 H8  A1L64 41 
A1L64 H9  H9  H 0 1 N N N N N N 112.971 130.928 115.424 7.760   0.924  -2.614 H9  A1L64 42 
A1L64 H10 H10 H 0 1 N N N N N N 107.743 126.972 114.654 4.239   -2.965 -0.562 H10 A1L64 43 
A1L64 H11 H11 H 0 1 N N N N N N 108.456 125.457 114.003 4.339   -3.045 1.214  H11 A1L64 44 
A1L64 H12 H12 H 0 1 N N N N N N 109.109 124.819 116.382 2.146   -1.651 1.323  H12 A1L64 45 
A1L64 H13 H13 H 0 1 N N N N N N 105.693 126.853 117.709 2.383   -4.345 -1.464 H13 A1L64 46 
A1L64 H14 H14 H 0 1 N N N N N N 106.763 127.824 116.642 1.639   -3.145 -2.549 H14 A1L64 47 
A1L64 H15 H15 H 0 1 N N N N N N 105.736 126.526 115.943 3.291   -2.888 -1.937 H15 A1L64 48 
A1L64 H16 H16 H 0 1 N N N N N N 108.523 125.023 118.671 -0.288  -3.081 -0.864 H16 A1L64 49 
A1L64 H17 H17 H 0 1 N N N N N N 106.947 125.779 119.086 -0.018  -2.146 0.627  H17 A1L64 50 
A1L64 H18 H18 H 0 1 N N N N N N 106.107 123.740 117.532 0.521   -0.140 -0.728 H18 A1L64 51 
A1L64 H19 H19 H 0 1 N N N N N N 107.604 123.024 118.221 0.251   -1.075 -2.219 H19 A1L64 52 
A1L64 H20 H20 H 0 1 N N N N N N 106.307 124.180 120.459 -2.227  -1.373 -1.500 H20 A1L64 53 
A1L64 H23 H23 H 0 1 N N N N N N 104.555 120.512 119.787 -0.588  2.069  -0.755 H23 A1L64 54 
A1L64 H24 H24 H 0 1 N N N N N N 105.492 121.060 118.356 -1.415  2.009  0.820  H24 A1L64 55 
A1L64 H25 H25 H 0 1 N N N N N N 106.338 120.700 119.900 -0.092  0.872  0.465  H25 A1L64 56 
A1L64 H26 H26 H 0 1 N N N N N N 103.676 123.948 120.039 -3.581  1.785  -0.526 H26 A1L64 57 
A1L64 H27 H27 H 0 1 N N N N N N 103.149 122.271 119.668 -3.935  0.183  -1.216 H27 A1L64 58 
A1L64 H28 H28 H 0 1 N N N N N N 104.244 121.958 122.134 -3.761  -0.828 1.041  H28 A1L64 59 
A1L64 H29 H29 H 0 1 N N N N N N 103.585 123.625 122.241 -3.407  0.775  1.731  H29 A1L64 60 
A1L64 H30 H30 H 0 1 N N N N N N 101.513 122.151 120.986 -5.766  1.546  0.994  H30 A1L64 61 
A1L64 H31 H31 H 0 1 N N N N N N 101.591 121.061 125.017 -5.492  -2.185 2.161  H31 A1L64 62 
A1L64 H32 H32 H 0 1 N N N N N N 103.207 121.025 124.232 -6.556  -2.537 0.779  H32 A1L64 63 
A1L64 H33 H33 H 0 1 N N N N N N 102.432 122.598 124.620 -4.896  -1.961 0.499  H33 A1L64 64 
A1L64 H34 H34 H 0 1 N N N N N N 99.680  121.341 122.056 -8.170  -0.911 2.001  H34 A1L64 65 
A1L64 H35 H35 H 0 1 N N N N N N 99.749  120.984 123.816 -7.858  0.824  1.755  H35 A1L64 66 
A1L64 H36 H36 H 0 1 N N N N N N 99.942  119.174 121.584 -7.978  0.497  -0.701 H36 A1L64 67 
A1L64 H37 H37 H 0 1 N N N N N N 101.491 119.141 122.494 -8.290  -1.238 -0.454 H37 A1L64 68 
A1L64 H38 H38 H 0 1 N N N N N N 98.929  119.039 124.112 -10.494 -0.582 0.774  H38 A1L64 69 
A1L64 H41 H41 H 0 1 N N N N N N 99.059  117.593 125.906 -9.498  1.685  -2.306 H41 A1L64 70 
A1L64 H42 H42 H 0 1 N N N N N N 98.984  115.944 125.197 -10.011 3.013  -1.237 H42 A1L64 71 
A1L64 H43 H43 H 0 1 N N N N N N 100.498 116.520 125.973 -8.573  2.046  -0.829 H43 A1L64 72 
A1L64 H44 H44 H 0 1 N N N N N N 101.039 115.465 123.768 -12.239 1.396  0.593  H44 A1L64 73 
A1L64 H45 H45 H 0 1 N N N N N N 100.347 116.197 122.281 -12.193 2.147  -1.021 H45 A1L64 74 
A1L64 H46 H46 H 0 1 N N N N N N 101.869 116.848 122.978 -12.428 0.389  -0.862 H46 A1L64 75 
# 
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 
A1L64 O2  C2  DOUB N N 1  
A1L64 C1M C1  SING N N 2  
A1L64 C3M O3  SING N N 3  
A1L64 C2  C1  SING N N 4  
A1L64 C2  C3  SING N N 5  
A1L64 C1  C6  DOUB N N 6  
A1L64 O3  C3  SING N N 7  
A1L64 C3  C4  DOUB N N 8  
A1L64 C6  C7  SING N N 9  
A1L64 C6  C5  SING N N 10 
A1L64 C7  C8  SING N N 11 
A1L64 C4  C5  SING N N 12 
A1L64 C4  O4  SING N N 13 
A1L64 C5  O5  DOUB N N 14 
A1L64 O4  C4M SING N N 15 
A1L64 C8  C9  DOUB N E 16 
A1L64 C10 C9  SING N N 17 
A1L64 C9  C11 SING N N 18 
A1L64 C11 C12 SING N N 19 
A1L64 C12 C13 SING N N 20 
A1L64 C15 C14 SING N N 21 
A1L64 C13 C14 DOUB N E 22 
A1L64 C14 C16 SING N N 23 
A1L64 C16 C17 SING N N 24 
A1L64 C17 C18 SING N N 25 
A1L64 C18 C19 DOUB N E 26 
A1L64 C22 C21 SING N N 27 
A1L64 C22 C23 SING N N 28 
A1L64 C21 C19 SING N N 29 
A1L64 C19 C20 SING N N 30 
A1L64 C26 C24 SING N N 31 
A1L64 C23 C24 DOUB N N 32 
A1L64 C24 C25 SING N N 33 
A1L64 C1M H1  SING N N 34 
A1L64 C1M H2  SING N N 35 
A1L64 C1M H3  SING N N 36 
A1L64 C3M H4  SING N N 37 
A1L64 C3M H5  SING N N 38 
A1L64 C3M H6  SING N N 39 
A1L64 C4M H7  SING N N 40 
A1L64 C4M H8  SING N N 41 
A1L64 C4M H9  SING N N 42 
A1L64 C7  H10 SING N N 43 
A1L64 C7  H11 SING N N 44 
A1L64 C8  H12 SING N N 45 
A1L64 C10 H13 SING N N 46 
A1L64 C10 H14 SING N N 47 
A1L64 C10 H15 SING N N 48 
A1L64 C11 H16 SING N N 49 
A1L64 C11 H17 SING N N 50 
A1L64 C12 H18 SING N N 51 
A1L64 C12 H19 SING N N 52 
A1L64 C13 H20 SING N N 53 
A1L64 C15 H23 SING N N 54 
A1L64 C15 H24 SING N N 55 
A1L64 C15 H25 SING N N 56 
A1L64 C16 H26 SING N N 57 
A1L64 C16 H27 SING N N 58 
A1L64 C17 H28 SING N N 59 
A1L64 C17 H29 SING N N 60 
A1L64 C18 H30 SING N N 61 
A1L64 C20 H31 SING N N 62 
A1L64 C20 H32 SING N N 63 
A1L64 C20 H33 SING N N 64 
A1L64 C21 H34 SING N N 65 
A1L64 C21 H35 SING N N 66 
A1L64 C22 H36 SING N N 67 
A1L64 C22 H37 SING N N 68 
A1L64 C23 H38 SING N N 69 
A1L64 C25 H41 SING N N 70 
A1L64 C25 H42 SING N N 71 
A1L64 C25 H43 SING N N 72 
A1L64 C26 H44 SING N N 73 
A1L64 C26 H45 SING N N 74 
A1L64 C26 H46 SING N N 75 
# 
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 
A1L64 InChI            InChI                1.06  "InChI=1S/C29H42O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-23(5)18-19-25-24(6)26(30)28(32-7)29(33-8)27(25)31/h12,14,16,18H,9-11,13,15,17,19H2,1-8H3/b21-14+,22-16+,23-18+" 
A1L64 InChIKey         InChI                1.06  XGCJRRDNIMSYNC-INVBOZNNSA-N                                                                                                                                                    
A1L64 SMILES_CANONICAL CACTVS               3.385 "COC1=C(OC)C(=O)C(=C(C)C1=O)C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C"                                                                                                            
A1L64 SMILES           CACTVS               3.385 "COC1=C(OC)C(=O)C(=C(C)C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C"                                                                                                                  
A1L64 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\C)/CCC=C(C)CC/C=C(\C)/CCC=C(C)C"                                                                                                            
A1L64 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C"                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1L64 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "2,3-dimethoxy-5-methyl-6-[(2~{E},10~{E})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-2,5-diene-1,4-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L64 "Create component" 2024-12-25 PDBJ 
A1L64 "Initial release"  2025-04-23 RCSB 
# 
loop_
_pdbx_chem_comp_synonyms.ordinal 
_pdbx_chem_comp_synonyms.comp_id 
_pdbx_chem_comp_synonyms.name 
_pdbx_chem_comp_synonyms.provenance 
_pdbx_chem_comp_synonyms.type 
1 A1L64 Ubiquinone-4                                                                                                            PUBCHEM ? 
2 A1L64 "2,3-dimethoxy-5-methyl-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-2,5-diene-1,4-dione" PUBCHEM ? 
# 
