data_O0S # _chem_comp.id O0S _chem_comp.name "N-{4-[(pyrimidin-2-yl)oxy]phenyl}acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H11 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-06-04 _chem_comp.pdbx_modified_date 2019-08-16 _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 229.235 _chem_comp.one_letter_code ? _chem_comp.three_letter_code O0S _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 5QSD _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 O0S N1 N1 N 0 1 Y N N 12.350 -24.078 -6.049 -3.975 0.780 0.227 N1 O0S 1 O0S C4 C1 C 0 1 Y N N 14.642 -22.589 -6.113 -0.094 0.490 -1.330 C4 O0S 2 O0S C5 C2 C 0 1 Y N N 13.940 -22.382 -7.261 -0.463 1.020 -0.101 C5 O0S 3 O0S C6 C3 C 0 1 Y N N 12.763 -24.387 -7.336 -2.703 0.431 0.119 C6 O0S 4 O0S C7 C4 C 0 1 Y N N 11.610 -25.017 -5.438 -4.930 -0.136 0.232 C7 O0S 5 O0S C8 C5 C 0 1 Y N N 11.284 -26.206 -6.053 -4.584 -1.473 0.122 C8 O0S 6 O0S C10 C6 C 0 1 Y N N 13.727 -21.170 -7.780 0.481 1.166 0.904 C10 O0S 7 O0S N N2 N 0 1 N N N 15.663 -19.185 -5.477 3.488 -0.131 -0.771 N O0S 8 O0S C C7 C 0 1 N N N 17.043 -17.772 -4.024 5.731 -0.782 0.043 C O0S 9 O0S O O1 O 0 1 N N N 16.602 -20.015 -3.678 3.795 -0.588 1.378 O O0S 10 O0S C1 C8 C 0 1 N N N 16.446 -19.121 -4.362 4.269 -0.494 0.266 C1 O0S 11 O0S C11 C9 C 0 1 Y N N 14.291 -20.120 -7.133 1.790 0.785 0.683 C11 O0S 12 O0S C2 C10 C 0 1 Y N N 15.041 -20.296 -5.996 2.161 0.256 -0.546 C2 O0S 13 O0S C3 C11 C 0 1 Y N N 15.202 -21.533 -5.465 1.215 0.109 -1.552 C3 O0S 14 O0S C9 C12 C 0 1 Y N N 11.765 -26.399 -7.365 -3.242 -1.803 0.010 C9 O0S 15 O0S N2 N3 N 0 1 Y N N 12.507 -25.504 -8.025 -2.339 -0.836 0.011 N2 O0S 16 O0S O1 O2 O 0 1 N N N 13.537 -23.482 -7.935 -1.752 1.395 0.117 O1 O0S 17 O0S H1 H1 H 0 1 N N N 14.754 -23.588 -5.719 -0.831 0.372 -2.110 H1 O0S 18 O0S H2 H2 H 0 1 N N N 11.259 -24.835 -4.433 -5.966 0.155 0.322 H2 O0S 19 O0S H3 H3 H 0 1 N N N 10.688 -26.956 -5.554 -5.343 -2.242 0.124 H3 O0S 20 O0S H4 H4 H 0 1 N N N 13.134 -21.033 -8.672 0.193 1.579 1.860 H4 O0S 21 O0S H5 H5 H 0 1 N N N 15.526 -18.327 -5.973 3.845 -0.138 -1.673 H5 O0S 22 O0S H6 H6 H 0 1 N N N 17.598 -17.843 -3.077 6.220 0.106 -0.357 H6 O0S 23 O0S H7 H7 H 0 1 N N N 17.728 -17.462 -4.827 6.196 -1.057 0.990 H7 O0S 24 O0S H8 H8 H 0 1 N N N 16.238 -17.030 -3.922 5.836 -1.604 -0.665 H8 O0S 25 O0S H9 H9 H 0 1 N N N 14.147 -19.122 -7.521 2.526 0.900 1.465 H9 O0S 26 O0S H10 H10 H 0 1 N N N 15.760 -21.676 -4.552 1.501 -0.307 -2.507 H10 O0S 27 O0S H11 H11 H 0 1 N N N 11.519 -27.324 -7.866 -2.938 -2.835 -0.078 H11 O0S 28 # # 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 O0S N2 C9 DOUB Y N 1 O0S N2 C6 SING Y N 2 O0S O1 C6 SING N N 3 O0S O1 C5 SING N N 4 O0S C10 C5 DOUB Y N 5 O0S C10 C11 SING Y N 6 O0S C9 C8 SING Y N 7 O0S C6 N1 DOUB Y N 8 O0S C5 C4 SING Y N 9 O0S C11 C2 DOUB Y N 10 O0S C4 C3 DOUB Y N 11 O0S C8 C7 DOUB Y N 12 O0S N1 C7 SING Y N 13 O0S C2 N SING N N 14 O0S C2 C3 SING Y N 15 O0S N C1 SING N N 16 O0S C1 C SING N N 17 O0S C1 O DOUB N N 18 O0S C4 H1 SING N N 19 O0S C7 H2 SING N N 20 O0S C8 H3 SING N N 21 O0S C10 H4 SING N N 22 O0S N H5 SING N N 23 O0S C H6 SING N N 24 O0S C H7 SING N N 25 O0S C H8 SING N N 26 O0S C11 H9 SING N N 27 O0S C3 H10 SING N N 28 O0S C9 H11 SING N N 29 # # 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 O0S SMILES ACDLabs 12.01 "n1cccnc1Oc2ccc(NC(C)=O)cc2" O0S InChI InChI 1.03 "InChI=1S/C12H11N3O2/c1-9(16)15-10-3-5-11(6-4-10)17-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,16)" O0S InChIKey InChI 1.03 DXVKZDBYLFVMFB-UHFFFAOYSA-N O0S SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1ccc(Oc2ncccn2)cc1" O0S SMILES CACTVS 3.385 "CC(=O)Nc1ccc(Oc2ncccn2)cc1" O0S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1ccc(cc1)Oc2ncccn2" O0S SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)Nc1ccc(cc1)Oc2ncccn2" # # 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 O0S "SYSTEMATIC NAME" ACDLabs 12.01 "N-{4-[(pyrimidin-2-yl)oxy]phenyl}acetamide" O0S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-(4-pyrimidin-2-yloxyphenyl)ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site O0S "Create component" 2019-06-04 RCSB O0S "Initial release" 2019-08-21 RCSB ##