data_BHQ # _chem_comp.id BHQ _chem_comp.name "2,5-DITERT-BUTYLBENZENE-1,4-DIOL" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H22 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2,5-DI-(TERT-BUTYL)-1,4,BENZOHYDROQUINONE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-07-29 _chem_comp.pdbx_modified_date 2021-03-13 _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 222.323 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BHQ _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 2AGV _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 BHQ O1 O1 O 0 1 N N N 7.413 -13.792 11.670 -1.607 2.224 0.007 O1 BHQ 1 BHQ O2 O2 O 0 1 N N N 1.946 -13.345 10.660 1.607 -2.224 0.007 O2 BHQ 2 BHQ C1 C1 C 0 1 Y N N 6.064 -13.670 11.390 -0.810 1.122 0.008 C1 BHQ 3 BHQ C2 C2 C 0 1 Y N N 5.644 -13.011 10.166 -1.378 -0.143 0.009 C2 BHQ 4 BHQ C3 C3 C 0 1 Y N N 4.228 -12.948 10.000 -0.569 -1.263 0.010 C3 BHQ 5 BHQ C4 C4 C 0 1 Y N N 3.299 -13.468 10.930 0.811 -1.122 0.005 C4 BHQ 6 BHQ C5 C5 C 0 1 Y N N 3.721 -14.121 12.143 1.378 0.143 0.009 C5 BHQ 7 BHQ C6 C6 C 0 1 Y N N 5.147 -14.188 12.317 0.569 1.263 0.008 C6 BHQ 8 BHQ C7 C7 C 0 1 N N N 6.624 -12.409 9.095 -2.877 -0.297 0.009 C7 BHQ 9 BHQ C8 C8 C 0 1 N N N 7.507 -11.311 9.724 -3.238 -1.784 0.010 C8 BHQ 10 BHQ C9 C9 C 0 1 N N N 7.525 -13.503 8.504 -3.458 0.370 1.258 C9 BHQ 11 BHQ C10 C10 C 0 1 N N N 5.906 -11.763 7.899 -3.458 0.368 -1.241 C10 BHQ 12 BHQ C11 C11 C 0 1 N N N 2.732 -14.700 13.190 2.877 0.297 0.009 C11 BHQ 13 BHQ C12 C12 C 0 1 N N N 1.832 -15.769 12.580 3.238 1.784 0.007 C12 BHQ 14 BHQ C13 C13 C 0 1 N N N 3.454 -15.347 14.390 3.458 -0.370 -1.239 C13 BHQ 15 BHQ C14 C14 C 0 1 N N N 1.886 -13.551 13.782 3.458 -0.367 1.259 C14 BHQ 16 BHQ HO1 HO1 H 0 1 N N N 7.687 -14.223 12.470 -1.770 2.450 -0.919 HO1 BHQ 17 BHQ HO2 HO2 H 0 1 N N N 1.321 -13.694 11.285 1.768 -2.454 -0.919 HO2 BHQ 18 BHQ H3 H3 H 0 1 N N N 3.825 -12.465 9.093 -1.011 -2.249 0.011 H3 BHQ 19 BHQ H6 H6 H 0 1 N N N 5.563 -14.667 13.218 1.011 2.249 0.007 H6 BHQ 20 BHQ H81 1H8 H 0 1 N N N 8.202 -10.883 8.964 -2.824 -2.257 0.900 H81 BHQ 21 BHQ H82 2H8 H 0 1 N N N 6.895 -10.519 10.216 -4.322 -1.895 0.010 H82 BHQ 22 BHQ H83 3H8 H 0 1 N N N 8.053 -11.682 10.622 -2.824 -2.259 -0.880 H83 BHQ 23 BHQ H91 1H9 H 0 1 N N N 8.220 -13.075 7.744 -3.201 1.429 1.257 H91 BHQ 24 BHQ H92 2H9 H 0 1 N N N 8.074 -14.059 9.299 -4.542 0.259 1.258 H92 BHQ 25 BHQ H93 3H9 H 0 1 N N N 6.928 -14.348 8.088 -3.044 -0.104 2.148 H93 BHQ 26 BHQ H101 1H10 H 0 0 N N N 6.601 -11.335 7.139 -3.044 -0.107 -2.130 H101 BHQ 27 BHQ H102 2H10 H 0 0 N N N 5.200 -12.485 7.425 -4.542 0.257 -1.241 H102 BHQ 28 BHQ H103 3H10 H 0 0 N N N 5.178 -10.992 8.245 -3.201 1.427 -1.241 H103 BHQ 29 BHQ H121 1H12 H 0 0 N N N 1.121 -16.184 13.332 2.824 2.257 -0.884 H121 BHQ 30 BHQ H122 2H12 H 0 0 N N N 1.295 -15.385 11.681 2.824 2.259 0.896 H122 BHQ 31 BHQ H123 3H12 H 0 0 N N N 2.429 -16.575 12.094 4.322 1.895 0.007 H123 BHQ 32 BHQ H131 1H13 H 0 0 N N N 2.743 -15.762 15.142 4.542 -0.260 -1.239 H131 BHQ 33 BHQ H132 2H13 H 0 0 N N N 4.179 -16.123 14.051 3.201 -1.430 -1.238 H132 BHQ 34 BHQ H133 3H13 H 0 0 N N N 4.165 -14.631 14.863 3.044 0.102 -2.130 H133 BHQ 35 BHQ H141 1H14 H 0 0 N N N 1.175 -13.966 14.534 3.044 0.108 2.149 H141 BHQ 36 BHQ H142 2H14 H 0 0 N N N 2.517 -12.734 14.203 3.201 -1.426 1.261 H142 BHQ 37 BHQ H143 3H14 H 0 0 N N N 1.367 -12.958 12.993 4.542 -0.256 1.259 H143 BHQ 38 # # 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 BHQ O1 C1 SING N N 1 BHQ O1 HO1 SING N N 2 BHQ O2 C4 SING N N 3 BHQ O2 HO2 SING N N 4 BHQ C1 C2 DOUB Y N 5 BHQ C1 C6 SING Y N 6 BHQ C2 C3 SING Y N 7 BHQ C2 C7 SING N N 8 BHQ C3 C4 DOUB Y N 9 BHQ C3 H3 SING N N 10 BHQ C4 C5 SING Y N 11 BHQ C5 C6 DOUB Y N 12 BHQ C5 C11 SING N N 13 BHQ C6 H6 SING N N 14 BHQ C7 C8 SING N N 15 BHQ C7 C9 SING N N 16 BHQ C7 C10 SING N N 17 BHQ C8 H81 SING N N 18 BHQ C8 H82 SING N N 19 BHQ C8 H83 SING N N 20 BHQ C9 H91 SING N N 21 BHQ C9 H92 SING N N 22 BHQ C9 H93 SING N N 23 BHQ C10 H101 SING N N 24 BHQ C10 H102 SING N N 25 BHQ C10 H103 SING N N 26 BHQ C11 C12 SING N N 27 BHQ C11 C13 SING N N 28 BHQ C11 C14 SING N N 29 BHQ C12 H121 SING N N 30 BHQ C12 H122 SING N N 31 BHQ C12 H123 SING N N 32 BHQ C13 H131 SING N N 33 BHQ C13 H132 SING N N 34 BHQ C13 H133 SING N N 35 BHQ C14 H141 SING N N 36 BHQ C14 H142 SING N N 37 BHQ C14 H143 SING N N 38 # # 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 BHQ SMILES ACDLabs 10.04 "Oc1cc(c(O)cc1C(C)(C)C)C(C)(C)C" BHQ SMILES_CANONICAL CACTVS 3.341 "CC(C)(C)c1cc(O)c(cc1O)C(C)(C)C" BHQ SMILES CACTVS 3.341 "CC(C)(C)c1cc(O)c(cc1O)C(C)(C)C" BHQ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)(C)c1cc(c(cc1O)C(C)(C)C)O" BHQ SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)(C)c1cc(c(cc1O)C(C)(C)C)O" BHQ InChI InChI 1.03 "InChI=1S/C14H22O2/c1-13(2,3)9-7-12(16)10(8-11(9)15)14(4,5)6/h7-8,15-16H,1-6H3" BHQ InChIKey InChI 1.03 JZODKRWQWUWGCD-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 BHQ "SYSTEMATIC NAME" ACDLabs 10.04 "2,5-di-tert-butylbenzene-1,4-diol" BHQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2,5-ditert-butylbenzene-1,4-diol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BHQ "Create component" 2005-07-29 RCSB BHQ "Modify descriptor" 2011-06-04 RCSB BHQ "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id BHQ _pdbx_chem_comp_synonyms.name "2,5-DI-(TERT-BUTYL)-1,4,BENZOHYDROQUINONE" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##