data_S07 # _chem_comp.id S07 _chem_comp.name "2-(2,4-dimethylphenoxy)-1-morpholin-4-yl-ethanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H19 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-03 _chem_comp.pdbx_modified_date 2020-06-26 _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 249.306 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S07 _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 5R56 _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 S07 N1 N1 N 0 1 N N N 5.831 21.863 -0.524 2.797 0.167 -0.381 N1 S07 1 S07 C4 C1 C 0 1 Y N N 10.303 22.861 1.845 -2.141 -1.112 -0.150 C4 S07 2 S07 C5 C2 C 0 1 Y N N 9.333 23.831 2.069 -2.014 0.264 -0.019 C5 S07 3 S07 C6 C3 C 0 1 Y N N 9.696 25.079 2.599 -3.146 1.050 0.145 C6 S07 4 S07 C7 C4 C 0 1 Y N N 11.035 25.304 2.890 -4.395 0.461 0.176 C7 S07 5 S07 C8 C5 C 0 1 N N N 8.661 26.143 2.852 -3.012 2.544 0.287 C8 S07 6 S07 C10 C6 C 0 1 N N N 6.206 22.617 0.533 1.606 0.780 -0.231 C10 S07 7 S07 C13 C7 C 0 1 N N N 6.037 19.708 -1.711 3.914 -1.823 0.472 C13 S07 8 S07 C1 C8 C 0 1 N N N 13.454 24.614 2.990 -5.883 -1.549 0.081 C1 S07 9 S07 C11 C9 C 0 1 N N N 4.486 21.991 -1.096 4.050 0.938 -0.394 C11 S07 10 S07 C12 C10 C 0 1 N N N 3.939 20.647 -1.493 5.023 0.296 0.601 C12 S07 11 S07 C14 C11 C 0 1 N N N 6.732 20.968 -1.267 2.882 -1.295 -0.530 C14 S07 12 S07 C2 C12 C 0 1 Y N N 12.011 24.345 2.664 -4.519 -0.910 0.046 C2 S07 13 S07 C3 C13 C 0 1 Y N N 11.626 23.126 2.139 -3.393 -1.695 -0.117 C3 S07 14 S07 C9 C14 C 0 1 N N N 7.661 22.556 0.968 0.336 -0.031 -0.221 C9 S07 15 S07 O1 O1 O 0 1 N N N 7.998 23.654 1.805 -0.784 0.840 -0.050 O1 S07 16 S07 O2 O2 O 0 1 N N N 5.433 23.368 1.125 1.557 1.986 -0.105 O2 S07 17 S07 O3 O3 O 0 1 N N N 4.819 19.982 -2.386 5.134 -1.101 0.317 O3 S07 18 S07 H1 H1 H 0 1 N N N 10.022 21.900 1.441 -1.262 -1.725 -0.282 H1 S07 19 S07 H2 H2 H 0 1 N N N 11.326 26.257 3.306 -5.276 1.073 0.304 H2 S07 20 S07 H3 H3 H 0 1 N N N 8.265 26.034 3.872 -3.055 3.009 -0.698 H3 S07 21 S07 H4 H4 H 0 1 N N N 9.121 27.136 2.741 -3.826 2.924 0.904 H4 S07 22 S07 H5 H5 H 0 1 N N N 7.841 26.036 2.127 -2.058 2.780 0.760 H5 S07 23 S07 H6 H6 H 0 1 N N N 5.822 19.091 -0.826 3.538 -1.691 1.486 H6 S07 24 S07 H7 H7 H 0 1 N N N 6.703 19.156 -2.390 4.094 -2.882 0.286 H7 S07 25 S07 H8 H8 H 0 1 N N N 13.954 25.050 2.112 -6.287 -1.599 -0.930 H8 S07 26 S07 H9 H9 H 0 1 N N N 13.514 25.318 3.833 -5.802 -2.556 0.491 H9 S07 27 S07 H10 H10 H 0 1 N N N 13.950 23.671 3.264 -6.547 -0.954 0.709 H10 S07 28 S07 H11 H11 H 0 1 N N N 4.533 22.637 -1.985 4.483 0.918 -1.395 H11 S07 29 S07 H12 H12 H 0 1 N N N 3.819 22.444 -0.348 3.850 1.968 -0.101 H12 S07 30 S07 H13 H13 H 0 1 N N N 2.965 20.786 -1.985 6.002 0.765 0.507 H13 S07 31 S07 H14 H14 H 0 1 N N N 3.809 20.031 -0.591 4.649 0.433 1.616 H14 S07 32 S07 H15 H15 H 0 1 N N N 7.578 20.697 -0.618 1.909 -1.741 -0.325 H15 S07 33 S07 H16 H16 H 0 1 N N N 7.106 21.499 -2.155 3.194 -1.544 -1.544 H16 S07 34 S07 H17 H17 H 0 1 N N N 12.373 22.368 1.955 -3.492 -2.766 -0.219 H17 S07 35 S07 H18 H18 H 0 1 N N N 7.831 21.620 1.520 0.240 -0.566 -1.166 H18 S07 36 S07 H19 H19 H 0 1 N N N 8.303 22.576 0.075 0.369 -0.746 0.600 H19 S07 37 # # 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 S07 O3 C13 SING N N 1 S07 O3 C12 SING N N 2 S07 C13 C14 SING N N 3 S07 C12 C11 SING N N 4 S07 C14 N1 SING N N 5 S07 C11 N1 SING N N 6 S07 N1 C10 SING N N 7 S07 C10 C9 SING N N 8 S07 C10 O2 DOUB N N 9 S07 C9 O1 SING N N 10 S07 O1 C5 SING N N 11 S07 C4 C5 DOUB Y N 12 S07 C4 C3 SING Y N 13 S07 C5 C6 SING Y N 14 S07 C3 C2 DOUB Y N 15 S07 C6 C8 SING N N 16 S07 C6 C7 DOUB Y N 17 S07 C2 C7 SING Y N 18 S07 C2 C1 SING N N 19 S07 C4 H1 SING N N 20 S07 C7 H2 SING N N 21 S07 C8 H3 SING N N 22 S07 C8 H4 SING N N 23 S07 C8 H5 SING N N 24 S07 C13 H6 SING N N 25 S07 C13 H7 SING N N 26 S07 C1 H8 SING N N 27 S07 C1 H9 SING N N 28 S07 C1 H10 SING N N 29 S07 C11 H11 SING N N 30 S07 C11 H12 SING N N 31 S07 C12 H13 SING N N 32 S07 C12 H14 SING N N 33 S07 C14 H15 SING N N 34 S07 C14 H16 SING N N 35 S07 C3 H17 SING N N 36 S07 C9 H18 SING N N 37 S07 C9 H19 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 S07 InChI InChI 1.03 "InChI=1S/C14H19NO3/c1-11-3-4-13(12(2)9-11)18-10-14(16)15-5-7-17-8-6-15/h3-4,9H,5-8,10H2,1-2H3" S07 InChIKey InChI 1.03 SPKPARPPRVMDOW-UHFFFAOYSA-N S07 SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(OCC(=O)N2CCOCC2)c(C)c1" S07 SMILES CACTVS 3.385 "Cc1ccc(OCC(=O)N2CCOCC2)c(C)c1" S07 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(c(c1)C)OCC(=O)N2CCOCC2" S07 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(c(c1)C)OCC(=O)N2CCOCC2" # _pdbx_chem_comp_identifier.comp_id S07 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2-(2,4-dimethylphenoxy)-1-morpholin-4-yl-ethanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S07 "Create component" 2020-03-03 RCSB S07 "Initial release" 2020-07-01 RCSB ##