data_DP8 # _chem_comp.id DP8 _chem_comp.name "N,N-dimethyl-2-(4-phenoxyphenoxy)ethanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H19 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-06 _chem_comp.pdbx_modified_date 2015-02-06 _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 257.328 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DP8 _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 5AEN _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 DP8 C C C 0 1 N N N 3.583 -2.143 -1.811 -6.506 1.019 -0.663 C DP8 1 DP8 N N N 0 1 N N N 4.981 -1.867 -1.554 -5.349 0.194 -0.290 N DP8 2 DP8 O O O 0 1 N N N 7.348 -0.649 -1.689 -2.500 0.501 -0.106 O DP8 3 DP8 C01 C01 C 0 1 Y N N 13.942 -2.365 1.873 6.009 0.015 0.034 C01 DP8 4 DP8 O01 O01 O 0 1 N N N 12.418 0.624 0.289 2.658 -1.362 -0.298 O01 DP8 5 DP8 C02 C02 C 0 1 Y N N 14.323 -1.826 3.090 5.717 1.339 0.310 C02 DP8 6 DP8 C03 C03 C 0 1 Y N N 14.060 -0.488 3.372 4.401 1.758 0.382 C03 DP8 7 DP8 C04 C04 C 0 1 Y N N 13.416 0.309 2.438 3.375 0.856 0.179 C04 DP8 8 DP8 C05 C05 C 0 1 Y N N 13.029 -0.223 1.225 3.666 -0.473 -0.098 C05 DP8 9 DP8 C06 C06 C 0 1 Y N N 13.288 -1.559 0.930 4.987 -0.891 -0.169 C06 DP8 10 DP8 C07 C07 C 0 1 Y N N 11.139 0.261 -0.219 1.380 -0.900 -0.250 C07 DP8 11 DP8 C08 C08 C 0 1 Y N N 10.027 0.423 0.580 0.893 -0.100 -1.273 C08 DP8 12 DP8 C09 C09 C 0 1 Y N N 8.796 0.128 0.076 -0.405 0.369 -1.225 C09 DP8 13 DP8 C10 C10 C 0 1 Y N N 8.669 -0.352 -1.226 -1.222 0.039 -0.154 C10 DP8 14 DP8 C11 C11 C 0 1 Y N N 9.783 -0.503 -2.034 -0.736 -0.762 0.869 C11 DP8 15 DP8 C12 C12 C 0 1 Y N N 11.019 -0.187 -1.531 0.561 -1.235 0.818 C12 DP8 16 DP8 C13 C13 C 0 1 N N N 7.194 -1.687 -2.642 -3.285 0.121 1.026 C13 DP8 17 DP8 C14 C14 C 0 1 N N N 5.698 -1.865 -2.811 -4.683 0.731 0.904 C14 DP8 18 DP8 C15 C15 C 0 1 N N N 5.458 -2.894 -0.678 -5.744 -1.206 -0.089 C15 DP8 19 DP8 H H H 0 1 N N N 3.029 -2.147 -0.861 -6.189 2.054 -0.790 H DP8 20 DP8 HA HA H 0 1 N N N 3.172 -1.366 -2.472 -6.929 0.651 -1.598 HA DP8 21 DP8 HB HB H 0 1 N N N 3.486 -3.126 -2.295 -7.260 0.964 0.122 HB DP8 22 DP8 H01 H01 H 0 1 N N N 14.148 -3.402 1.651 7.037 -0.309 -0.026 H01 DP8 23 DP8 H02 H02 H 0 1 N N N 14.824 -2.443 3.821 6.518 2.046 0.469 H02 DP8 24 DP8 H03 H03 H 0 1 N N N 14.359 -0.070 4.322 4.176 2.792 0.598 H03 DP8 25 DP8 H04 H04 H 0 1 N N N 13.217 1.347 2.660 2.348 1.184 0.237 H04 DP8 26 DP8 H06 H06 H 0 1 N N N 12.986 -1.973 -0.021 5.215 -1.924 -0.385 H06 DP8 27 DP8 H08 H08 H 0 1 N N N 10.131 0.780 1.594 1.530 0.158 -2.107 H08 DP8 28 DP8 H09 H09 H 0 1 N N N 7.916 0.267 0.687 -0.784 0.993 -2.021 H09 DP8 29 DP8 H11 H11 H 0 1 N N N 9.680 -0.865 -3.046 -1.372 -1.019 1.703 H11 DP8 30 DP8 H12 H12 H 0 1 N N N 11.897 -0.286 -2.152 0.939 -1.862 1.612 H12 DP8 31 DP8 H13 H13 H 0 1 N N N 7.657 -1.403 -3.598 -3.365 -0.965 1.065 H13 DP8 32 DP8 H13A H13A H 0 0 N N N 7.652 -2.617 -2.275 -2.809 0.484 1.936 H13A DP8 33 DP8 H14 H14 H 0 1 N N N 5.515 -2.823 -3.320 -4.601 1.814 0.819 H14 DP8 34 DP8 H14A H14A H 0 0 N N N 5.315 -1.041 -3.431 -5.268 0.479 1.789 H14A DP8 35 DP8 H15 H15 H 0 1 N N N 6.522 -2.722 -0.456 -6.234 -1.579 -0.988 H15 DP8 36 DP8 H15A H15A H 0 0 N N N 4.880 -2.875 0.258 -4.858 -1.807 0.117 H15A DP8 37 DP8 H15B H15B H 0 0 N N N 5.339 -3.874 -1.163 -6.432 -1.272 0.754 H15B DP8 38 # 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 DP8 C N SING N N 1 DP8 N C14 SING N N 2 DP8 N C15 SING N N 3 DP8 O C10 SING N N 4 DP8 O C13 SING N N 5 DP8 C01 C02 DOUB Y N 6 DP8 C01 C06 SING Y N 7 DP8 O01 C05 SING N N 8 DP8 O01 C07 SING N N 9 DP8 C02 C03 SING Y N 10 DP8 C03 C04 DOUB Y N 11 DP8 C04 C05 SING Y N 12 DP8 C05 C06 DOUB Y N 13 DP8 C07 C08 DOUB Y N 14 DP8 C07 C12 SING Y N 15 DP8 C08 C09 SING Y N 16 DP8 C09 C10 DOUB Y N 17 DP8 C10 C11 SING Y N 18 DP8 C11 C12 DOUB Y N 19 DP8 C13 C14 SING N N 20 DP8 C H SING N N 21 DP8 C HA SING N N 22 DP8 C HB SING N N 23 DP8 C01 H01 SING N N 24 DP8 C02 H02 SING N N 25 DP8 C03 H03 SING N N 26 DP8 C04 H04 SING N N 27 DP8 C06 H06 SING N N 28 DP8 C08 H08 SING N N 29 DP8 C09 H09 SING N N 30 DP8 C11 H11 SING N N 31 DP8 C12 H12 SING N N 32 DP8 C13 H13 SING N N 33 DP8 C13 H13A SING N N 34 DP8 C14 H14 SING N N 35 DP8 C14 H14A SING N N 36 DP8 C15 H15 SING N N 37 DP8 C15 H15A SING N N 38 DP8 C15 H15B SING N N 39 # 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 DP8 SMILES ACDLabs 12.01 "O(c2ccc(Oc1ccccc1)cc2)CCN(C)C" DP8 InChI InChI 1.03 "InChI=1S/C16H19NO2/c1-17(2)12-13-18-14-8-10-16(11-9-14)19-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3" DP8 InChIKey InChI 1.03 INAQPAUETXGHJF-UHFFFAOYSA-N DP8 SMILES_CANONICAL CACTVS 3.385 "CN(C)CCOc1ccc(Oc2ccccc2)cc1" DP8 SMILES CACTVS 3.385 "CN(C)CCOc1ccc(Oc2ccccc2)cc1" DP8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(C)CCOc1ccc(cc1)Oc2ccccc2" DP8 SMILES "OpenEye OEToolkits" 1.7.6 "CN(C)CCOc1ccc(cc1)Oc2ccccc2" # 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 DP8 "SYSTEMATIC NAME" ACDLabs 12.01 "N,N-dimethyl-2-(4-phenoxyphenoxy)ethanamine" DP8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N,N-dimethyl-2-(4-phenoxyphenoxy)ethanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DP8 "Create component" 2015-01-06 EBI DP8 "Initial release" 2015-02-11 RCSB #