data_16Q # _chem_comp.id 16Q _chem_comp.name ethoxybenzene _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H10 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-10-22 _chem_comp.pdbx_modified_date 2013-10-25 _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 122.164 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 16Q _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 4HM6 _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 16Q C9 C9 C 0 1 N N N 13.232 52.414 82.588 3.658 0.043 0.000 C9 16Q 1 16Q C8 C8 C 0 1 N N N 13.147 53.420 81.495 2.226 -0.496 -0.002 C8 16Q 2 16Q O7 O7 O 0 1 N N N 13.241 52.766 80.261 1.306 0.597 0.001 O7 16Q 3 16Q C1 C1 C 0 1 Y N N 13.818 51.546 80.083 -0.018 0.290 -0.001 C1 16Q 4 16Q C2 C2 C 0 1 Y N N 14.134 51.174 78.790 -0.423 -1.037 0.002 C2 16Q 5 16Q C6 C6 C 0 1 Y N N 14.037 50.702 81.139 -0.967 1.302 0.001 C6 16Q 6 16Q C5 C5 C 0 1 Y N N 14.630 49.473 80.893 -2.312 0.986 0.000 C5 16Q 7 16Q C4 C4 C 0 1 Y N N 14.959 49.098 79.612 -2.713 -0.337 -0.003 C4 16Q 8 16Q C3 C3 C 0 1 Y N N 14.725 49.961 78.566 -1.769 -1.347 0.001 C3 16Q 9 16Q H1 H1 H 0 1 N N N 13.159 52.922 83.561 3.817 0.654 -0.888 H1 16Q 10 16Q H2 H2 H 0 1 N N N 12.407 51.693 82.488 3.817 0.650 0.891 H2 16Q 11 16Q H3 H3 H 0 1 N N N 14.193 51.883 82.523 4.360 -0.791 -0.002 H3 16Q 12 16Q H4 H4 H 0 1 N N N 13.972 54.141 81.593 2.067 -1.103 -0.893 H4 16Q 13 16Q H5 H5 H 0 1 N N N 12.186 53.951 81.558 2.066 -1.107 0.887 H5 16Q 14 16Q H6 H6 H 0 1 N N N 13.916 51.835 77.964 0.314 -1.827 0.004 H6 16Q 15 16Q H7 H7 H 0 1 N N N 13.754 50.987 82.141 -0.654 2.336 0.004 H7 16Q 16 16Q H8 H8 H 0 1 N N N 14.835 48.804 81.716 -3.051 1.774 0.002 H8 16Q 17 16Q H9 H9 H 0 1 N N N 15.400 48.129 79.427 -3.765 -0.581 -0.003 H9 16Q 18 16Q H10 H10 H 0 1 N N N 15.009 49.679 77.563 -2.085 -2.380 0.002 H10 16Q 19 # 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 16Q C3 C2 DOUB Y N 1 16Q C3 C4 SING Y N 2 16Q C2 C1 SING Y N 3 16Q C4 C5 DOUB Y N 4 16Q C1 O7 SING N N 5 16Q C1 C6 DOUB Y N 6 16Q O7 C8 SING N N 7 16Q C5 C6 SING Y N 8 16Q C8 C9 SING N N 9 16Q C9 H1 SING N N 10 16Q C9 H2 SING N N 11 16Q C9 H3 SING N N 12 16Q C8 H4 SING N N 13 16Q C8 H5 SING N N 14 16Q C2 H6 SING N N 15 16Q C6 H7 SING N N 16 16Q C5 H8 SING N N 17 16Q C4 H9 SING N N 18 16Q C3 H10 SING N N 19 # 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 16Q SMILES ACDLabs 12.01 "ethyl phenyl ether" 16Q InChI InChI 1.03 InChI=1S/C8H10O/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3 16Q InChIKey InChI 1.03 DLRJIFUOBPOJNS-UHFFFAOYSA-N 16Q SMILES_CANONICAL CACTVS 3.370 CCOc1ccccc1 16Q SMILES CACTVS 3.370 CCOc1ccccc1 16Q SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 CCOc1ccccc1 16Q SMILES "OpenEye OEToolkits" 1.7.6 CCOc1ccccc1 # 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 16Q "SYSTEMATIC NAME" ACDLabs 12.01 ethoxybenzene 16Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 ethoxybenzene # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 16Q "Create component" 2012-10-22 RCSB 16Q "Initial release" 2013-10-30 RCSB #