data_DCQ # _chem_comp.id DCQ _chem_comp.name "2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H30 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms decylubiquinone _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-04-17 _chem_comp.pdbx_modified_date 2020-06-17 _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 322.439 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DCQ _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 3H28 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 DCQ O2 O2 O 0 1 N N N 62.139 112.027 142.644 4.446 -2.513 0.198 O2 DCQ 1 DCQ C2 C2 C 0 1 N N N 62.947 112.581 143.423 3.896 -1.447 0.013 C2 DCQ 2 DCQ C3 C3 C 0 1 N N N 63.017 112.174 144.747 4.556 -0.194 0.428 C3 DCQ 3 DCQ O3 O3 O 0 1 N N N 62.199 111.168 145.199 5.779 -0.232 1.017 O3 DCQ 4 DCQ C3M C3M C 0 1 N N N 62.087 109.943 144.469 5.859 -0.846 2.305 C3M DCQ 5 DCQ C4 C4 C 0 1 N N N 63.917 112.790 145.608 3.941 0.993 0.220 C4 DCQ 6 DCQ O4 O4 O 0 1 N N N 63.997 112.403 146.925 4.545 2.148 0.600 O4 DCQ 7 DCQ C4M C4M C 0 1 N N N 64.662 111.196 147.304 4.936 3.048 -0.440 C4M DCQ 8 DCQ C5 C5 C 0 1 N N N 64.737 113.810 145.139 2.612 1.030 -0.421 C5 DCQ 9 DCQ O5 O5 O 0 1 N N N 65.542 114.352 145.934 2.057 2.094 -0.609 O5 DCQ 10 DCQ C1 C1 C 0 1 N N N 63.764 113.595 142.948 2.567 -1.403 -0.634 C1 DCQ 11 DCQ C1M C1M C 0 1 N N N 63.607 113.961 141.495 1.896 -2.683 -1.062 C1M DCQ 12 DCQ C6 C6 C 0 1 N N N 64.675 114.227 143.807 1.955 -0.229 -0.835 C6 DCQ 13 DCQ C7 C7 C 0 1 N N N 65.620 115.349 143.383 0.599 -0.190 -1.489 C7 DCQ 14 DCQ C8 C8 C 0 1 N N N 65.546 115.752 141.912 -0.487 -0.149 -0.411 C8 DCQ 15 DCQ C9 C9 C 0 1 N N N 66.680 115.171 141.076 -1.864 -0.109 -1.076 C9 DCQ 16 DCQ C10 C10 C 0 1 N N N 66.464 115.455 139.593 -2.949 -0.069 0.002 C10 DCQ 17 DCQ C11 C11 C 0 1 N N N 67.131 114.383 138.742 -4.327 -0.029 -0.662 C11 DCQ 18 DCQ C12 C12 C 0 1 N N N 67.552 114.925 137.383 -5.412 0.012 0.416 C12 DCQ 19 DCQ C13 C13 C 0 1 N N N 67.429 113.838 136.320 -6.790 0.051 -0.249 C13 DCQ 20 DCQ C14 C14 C 0 1 N N N 68.684 113.726 135.461 -7.875 0.092 0.829 C14 DCQ 21 DCQ C15 C15 C 0 1 N N N 68.458 114.328 134.077 -9.252 0.132 0.165 C15 DCQ 22 DCQ C16 C16 C 0 1 N N N 68.869 113.361 132.988 -10.337 0.173 1.243 C16 DCQ 23 DCQ H3M H3M H 0 1 N N N 62.058 110.159 143.391 6.868 -0.729 2.701 H3M DCQ 24 DCQ H3MA H3MA H 0 0 N N N 62.954 109.303 144.691 5.147 -0.370 2.979 H3MA DCQ 25 DCQ H3MB H3MB H 0 0 N N N 61.163 109.424 144.763 5.624 -1.906 2.217 H3MB DCQ 26 DCQ H4M H4M H 0 1 N N N 64.833 110.575 146.412 5.707 2.582 -1.053 H4M DCQ 27 DCQ H4MA H4MA H 0 0 N N N 65.628 111.441 147.771 4.071 3.284 -1.060 H4MA DCQ 28 DCQ H4MB H4MB H 0 0 N N N 64.037 110.643 148.021 5.328 3.964 0.002 H4MB DCQ 29 DCQ H1M H1M H 0 1 N N N 63.569 115.056 141.394 2.537 -3.529 -0.814 H1M DCQ 30 DCQ H1MA H1MA H 0 0 N N N 64.462 113.570 140.924 0.943 -2.785 -0.543 H1MA DCQ 31 DCQ H1MB H1MB H 0 0 N N N 62.675 113.524 141.106 1.723 -2.660 -2.138 H1MB DCQ 32 DCQ H7 H7 H 0 1 N N N 65.369 116.237 143.982 0.522 0.699 -2.115 H7 DCQ 33 DCQ H7A H7A H 0 1 N N N 66.639 114.967 143.543 0.466 -1.080 -2.104 H7A DCQ 34 DCQ H8 H8 H 0 1 N N N 64.593 115.387 141.502 -0.411 -1.038 0.215 H8 DCQ 35 DCQ H8A H8A H 0 1 N N N 65.629 116.848 141.865 -0.354 0.741 0.204 H8A DCQ 36 DCQ H9 H9 H 0 1 N N N 67.629 115.628 141.393 -1.940 0.780 -1.701 H9 DCQ 37 DCQ H9A H9A H 0 1 N N N 66.705 114.082 141.226 -1.997 -0.999 -1.691 H9A DCQ 38 DCQ H10 H10 H 0 1 N N N 65.385 115.464 139.381 -2.873 -0.958 0.628 H10 DCQ 39 DCQ H10A H10A H 0 0 N N N 66.908 116.431 139.349 -2.817 0.821 0.618 H10A DCQ 40 DCQ H11 H11 H 0 1 N N N 68.025 114.018 139.269 -4.403 0.860 -1.288 H11 DCQ 41 DCQ H11A H11A H 0 0 N N N 66.406 113.572 138.580 -4.459 -0.919 -1.277 H11A DCQ 42 DCQ H12 H12 H 0 1 N N N 66.902 115.770 137.113 -5.336 -0.877 1.042 H12 DCQ 43 DCQ H12A H12A H 0 0 N N N 68.599 115.257 137.438 -5.280 0.902 1.031 H12A DCQ 44 DCQ H13 H13 H 0 1 N N N 67.262 112.874 136.823 -6.866 0.941 -0.874 H13 DCQ 45 DCQ H13A H13A H 0 0 N N N 66.590 114.103 135.660 -6.922 -0.839 -0.864 H13A DCQ 46 DCQ H14 H14 H 0 1 N N N 69.504 114.267 135.956 -7.799 -0.797 1.455 H14 DCQ 47 DCQ H14A H14A H 0 0 N N N 68.934 112.661 135.343 -7.742 0.982 1.445 H14A DCQ 48 DCQ H15 H15 H 0 1 N N N 67.390 114.564 133.960 -9.328 1.021 -0.461 H15 DCQ 49 DCQ H15A H15A H 0 0 N N N 69.070 115.238 133.987 -9.385 -0.758 -0.450 H15A DCQ 50 DCQ H16 H16 H 0 1 N N N 68.969 113.902 132.035 -10.261 -0.717 1.869 H16 DCQ 51 DCQ H16A H16A H 0 0 N N N 69.833 112.901 133.251 -10.205 1.062 1.858 H16A DCQ 52 DCQ H16B H16B H 0 0 N N N 68.104 112.577 132.886 -11.319 0.201 0.770 H16B DCQ 53 # # 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 DCQ O2 C2 DOUB N N 1 DCQ C2 C3 SING N N 2 DCQ C2 C1 SING N N 3 DCQ C3 O3 SING N N 4 DCQ C3 C4 DOUB N N 5 DCQ O3 C3M SING N N 6 DCQ C4 O4 SING N N 7 DCQ C4 C5 SING N N 8 DCQ O4 C4M SING N N 9 DCQ C5 O5 DOUB N N 10 DCQ C5 C6 SING N N 11 DCQ C1 C1M SING N N 12 DCQ C1 C6 DOUB N N 13 DCQ C6 C7 SING N N 14 DCQ C7 C8 SING N N 15 DCQ C8 C9 SING N N 16 DCQ C9 C10 SING N N 17 DCQ C10 C11 SING N N 18 DCQ C11 C12 SING N N 19 DCQ C12 C13 SING N N 20 DCQ C13 C14 SING N N 21 DCQ C14 C15 SING N N 22 DCQ C15 C16 SING N N 23 DCQ C3M H3M SING N N 24 DCQ C3M H3MA SING N N 25 DCQ C3M H3MB SING N N 26 DCQ C4M H4M SING N N 27 DCQ C4M H4MA SING N N 28 DCQ C4M H4MB SING N N 29 DCQ C1M H1M SING N N 30 DCQ C1M H1MA SING N N 31 DCQ C1M H1MB SING N N 32 DCQ C7 H7 SING N N 33 DCQ C7 H7A SING N N 34 DCQ C8 H8 SING N N 35 DCQ C8 H8A SING N N 36 DCQ C9 H9 SING N N 37 DCQ C9 H9A SING N N 38 DCQ C10 H10 SING N N 39 DCQ C10 H10A SING N N 40 DCQ C11 H11 SING N N 41 DCQ C11 H11A SING N N 42 DCQ C12 H12 SING N N 43 DCQ C12 H12A SING N N 44 DCQ C13 H13 SING N N 45 DCQ C13 H13A SING N N 46 DCQ C14 H14 SING N N 47 DCQ C14 H14A SING N N 48 DCQ C15 H15 SING N N 49 DCQ C15 H15A SING N N 50 DCQ C16 H16 SING N N 51 DCQ C16 H16A SING N N 52 DCQ C16 H16B SING N N 53 # # 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 DCQ SMILES ACDLabs 10.04 "O=C1C(=C(C(=O)C(OC)=C1OC)C)CCCCCCCCCC" DCQ SMILES_CANONICAL CACTVS 3.341 "CCCCCCCCCCC1=C(C)C(=O)C(=C(OC)C1=O)OC" DCQ SMILES CACTVS 3.341 "CCCCCCCCCCC1=C(C)C(=O)C(=C(OC)C1=O)OC" DCQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCC1=C(C(=O)C(=C(C1=O)OC)OC)C" DCQ SMILES "OpenEye OEToolkits" 1.5.0 "CCCCCCCCCCC1=C(C(=O)C(=C(C1=O)OC)OC)C" DCQ InChI InChI 1.03 "InChI=1S/C19H30O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h5-13H2,1-4H3" DCQ InChIKey InChI 1.03 VMEGFMNVSYVVOM-UHFFFAOYSA-N # # 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 DCQ "SYSTEMATIC NAME" ACDLabs 10.04 "2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione" DCQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-decyl-5,6-dimethoxy-3-methyl-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 DCQ "Create component" 2009-04-17 PDBJ DCQ "Modify descriptor" 2011-06-04 RCSB DCQ "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DCQ _pdbx_chem_comp_synonyms.name decylubiquinone _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##