data_HQE # _chem_comp.id HQE _chem_comp.name benzene-1,4-diol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-03-14 _chem_comp.pdbx_modified_date 2012-06-22 _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 110.111 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HQE _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 4E3H _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 HQE C1 C1 C 0 1 Y N N 14.624 4.417 17.599 0.691 1.201 0.018 C1 HQE 1 HQE C2 C2 C 0 1 Y N N 14.804 3.116 18.184 -0.691 1.201 0.017 C2 HQE 2 HQE C3 C3 C 0 1 Y N N 15.340 2.105 17.395 -1.384 -0.000 0.016 C3 HQE 3 HQE O3 O3 O 0 1 N N N 15.490 0.805 17.920 -2.744 -0.000 0.015 O3 HQE 4 HQE C4 C4 C 0 1 Y N N 15.669 2.399 16.037 -0.691 -1.201 0.017 C4 HQE 5 HQE C5 C5 C 0 1 Y N N 15.518 3.670 15.470 0.691 -1.201 0.018 C5 HQE 6 HQE C6 C6 C 0 1 Y N N 15.007 4.697 16.281 1.384 0.000 0.013 C6 HQE 7 HQE O6 O6 O 0 1 N N N 14.873 6.006 15.768 2.744 0.000 0.015 O6 HQE 8 HQE H1 H1 H 0 1 N N N 14.180 5.202 18.194 1.230 2.137 0.019 H1 HQE 9 HQE H2 H2 H 0 1 N N N 14.529 2.929 19.212 -1.231 2.136 0.016 H2 HQE 10 HQE H3 H3 H 0 1 N N N 15.224 0.799 18.832 -3.136 -0.000 -0.869 H3 HQE 11 HQE H4 H4 H 0 1 N N N 16.053 1.602 15.417 -1.231 -2.136 0.016 H4 HQE 12 HQE H5 H5 H 0 1 N N N 15.786 3.855 14.440 1.231 -2.136 0.019 H5 HQE 13 HQE H6 H6 H 0 1 N N N 14.516 6.575 16.440 3.138 -0.004 -0.868 H6 HQE 14 # 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 HQE C5 C4 DOUB Y N 1 HQE C5 C6 SING Y N 2 HQE O6 C6 SING N N 3 HQE C4 C3 SING Y N 4 HQE C6 C1 DOUB Y N 5 HQE C3 O3 SING N N 6 HQE C3 C2 DOUB Y N 7 HQE C1 C2 SING Y N 8 HQE C1 H1 SING N N 9 HQE C2 H2 SING N N 10 HQE O3 H3 SING N N 11 HQE C4 H4 SING N N 12 HQE C5 H5 SING N N 13 HQE O6 H6 SING N N 14 # 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 HQE SMILES ACDLabs 12.01 "Oc1ccc(O)cc1" HQE InChI InChI 1.03 "InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H" HQE InChIKey InChI 1.03 QIGBRXMKCJKVMJ-UHFFFAOYSA-N HQE SMILES_CANONICAL CACTVS 3.370 "Oc1ccc(O)cc1" HQE SMILES CACTVS 3.370 "Oc1ccc(O)cc1" HQE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1O)O" HQE SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1O)O" # 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 HQE "SYSTEMATIC NAME" ACDLabs 12.01 benzene-1,4-diol HQE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 benzene-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 HQE "Create component" 2012-03-14 PDBJ #