data_HX8 # _chem_comp.id HX8 _chem_comp.name 4-phenoxyphenol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-19 _chem_comp.pdbx_modified_date 2018-12-07 _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 186.207 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HX8 _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 5Z4O _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 HX8 C1 C1 C 0 1 Y N N -8.120 -18.526 -22.255 -2.559 -1.687 0.001 C1 HX8 1 HX8 C2 C2 C 0 1 Y N N -9.478 -18.555 -22.021 -3.838 -1.161 -0.004 C2 HX8 2 HX8 C3 C3 C 0 1 Y N N -9.959 -19.081 -20.843 -4.026 0.209 -0.005 C3 HX8 3 HX8 C4 C4 C 0 1 Y N N -9.089 -19.592 -19.895 -2.935 1.056 -0.002 C4 HX8 4 HX8 C5 C5 C 0 1 Y N N -7.729 -19.601 -20.156 -1.650 0.532 0.003 C5 HX8 5 HX8 C6 C6 C 0 1 Y N N -7.235 -19.054 -21.327 -1.465 -0.844 0.005 C6 HX8 6 HX8 O7 O1 O 0 1 N N N -6.835 -20.129 -19.214 -0.576 1.363 0.006 O7 HX8 7 HX8 C8 C7 C 0 1 Y N N -5.486 -20.261 -19.553 0.664 0.804 0.003 C8 HX8 8 HX8 C9 C8 C 0 1 Y N N -5.200 -21.435 -20.233 1.296 0.525 -1.199 C9 HX8 9 HX8 C10 C9 C 0 1 Y N N -3.911 -21.689 -20.663 2.558 -0.037 -1.202 C10 HX8 10 HX8 C11 C10 C 0 1 Y N N -2.904 -20.768 -20.421 3.192 -0.323 -0.002 C11 HX8 11 HX8 C12 C11 C 0 1 Y N N -3.190 -19.597 -19.732 2.560 -0.044 1.200 C12 HX8 12 HX8 C13 C12 C 0 1 Y N N -4.481 -19.348 -19.292 1.299 0.519 1.203 C13 HX8 13 HX8 O14 O2 O 0 1 N N N -1.643 -20.998 -20.895 4.434 -0.877 -0.005 O14 HX8 14 HX8 H1 H1 H 0 1 N N N -7.742 -18.089 -23.168 -2.416 -2.757 0.007 H1 HX8 15 HX8 H2 H2 H 0 1 N N N -10.163 -18.166 -22.760 -4.692 -1.822 -0.008 H2 HX8 16 HX8 H3 H3 H 0 1 N N N -11.023 -19.095 -20.657 -5.026 0.617 -0.010 H3 HX8 17 HX8 H4 H4 H 0 1 N N N -9.467 -19.980 -18.961 -3.082 2.126 -0.004 H4 HX8 18 HX8 H5 H5 H 0 1 N N N -6.172 -19.038 -21.516 -0.466 -1.254 0.009 H5 HX8 19 HX8 H6 H6 H 0 1 N N N -5.985 -22.151 -20.427 0.802 0.747 -2.134 H6 HX8 20 HX8 H7 H7 H 0 1 N N N -3.688 -22.606 -21.188 3.050 -0.255 -2.139 H7 HX8 21 HX8 H8 H8 H 0 1 N N N -2.406 -18.880 -19.539 3.054 -0.267 2.134 H8 HX8 22 HX8 H9 H9 H 0 1 N N N -4.701 -18.442 -18.746 0.808 0.740 2.140 H9 HX8 23 HX8 H10 H10 H 0 1 N N N -1.075 -20.279 -20.646 5.153 -0.230 -0.004 H10 HX8 24 # 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 HX8 C1 C2 DOUB Y N 1 HX8 C1 C6 SING Y N 2 HX8 C2 C3 SING Y N 3 HX8 C6 C5 DOUB Y N 4 HX8 O14 C11 SING N N 5 HX8 C3 C4 DOUB Y N 6 HX8 C10 C11 DOUB Y N 7 HX8 C10 C9 SING Y N 8 HX8 C11 C12 SING Y N 9 HX8 C9 C8 DOUB Y N 10 HX8 C5 C4 SING Y N 11 HX8 C5 O7 SING N N 12 HX8 C12 C13 DOUB Y N 13 HX8 C8 C13 SING Y N 14 HX8 C8 O7 SING N N 15 HX8 C1 H1 SING N N 16 HX8 C2 H2 SING N N 17 HX8 C3 H3 SING N N 18 HX8 C4 H4 SING N N 19 HX8 C6 H5 SING N N 20 HX8 C9 H6 SING N N 21 HX8 C10 H7 SING N N 22 HX8 C12 H8 SING N N 23 HX8 C13 H9 SING N N 24 HX8 O14 H10 SING N N 25 # 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 HX8 SMILES ACDLabs 12.01 "c2cccc(Oc1ccc(cc1)O)c2" HX8 InChI InChI 1.03 "InChI=1S/C12H10O2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,13H" HX8 InChIKey InChI 1.03 ZSBDGXGICLIJGD-UHFFFAOYSA-N HX8 SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(Oc2ccccc2)cc1" HX8 SMILES CACTVS 3.385 "Oc1ccc(Oc2ccccc2)cc1" HX8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)Oc2ccc(cc2)O" HX8 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)Oc2ccc(cc2)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 HX8 "SYSTEMATIC NAME" ACDLabs 12.01 4-phenoxyphenol HX8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 4-phenoxyphenol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HX8 "Create component" 2018-01-19 RCSB HX8 "Initial release" 2018-12-12 RCSB #