data_41X # _chem_comp.id 41X _chem_comp.name "(2R)-2-[(R)-(2-ethoxyphenoxy)(phenyl)methyl]morpholine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H23 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms Reboxetine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-16 _chem_comp.pdbx_modified_date 2020-06-17 _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 313.391 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 41X _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 4XNX _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 41X C12 C1 C 0 1 N N N -13.547 -2.784 29.124 -4.015 2.624 2.039 C12 41X 1 41X C11 C2 C 0 1 N N N -12.777 -3.962 28.551 -4.089 1.370 1.165 C11 41X 2 41X O2 O1 O 0 1 N N N -11.483 -3.551 28.106 -2.774 1.014 0.732 O2 41X 3 41X C10 C3 C 0 1 Y N N -11.152 -3.642 26.781 -2.662 -0.087 -0.060 C10 41X 4 41X C9 C4 C 0 1 Y N N -12.149 -3.899 25.848 -3.792 -0.806 -0.412 C9 41X 5 41X C8 C5 C 0 1 Y N N -11.838 -3.996 24.489 -3.677 -1.925 -1.216 C8 41X 6 41X C7 C6 C 0 1 Y N N -10.517 -3.832 24.056 -2.435 -2.328 -1.671 C7 41X 7 41X C6 C7 C 0 1 Y N N -9.526 -3.570 25.002 -1.303 -1.613 -1.323 C6 41X 8 41X C5 C8 C 0 1 Y N N -9.840 -3.470 26.358 -1.413 -0.488 -0.522 C5 41X 9 41X O1 O2 O 0 1 N N N -8.814 -3.218 27.240 -0.300 0.215 -0.180 O1 41X 10 41X C4 C9 C 0 1 N N R -8.910 -2.321 28.354 0.933 -0.190 -0.777 C4 41X 11 41X C13 C10 C 0 1 Y N N -9.259 -0.951 27.906 1.532 -1.318 0.023 C13 41X 12 41X C18 C11 C 0 1 Y N N -8.462 -0.314 26.956 1.380 -1.348 1.397 C18 41X 13 41X C17 C12 C 0 1 Y N N -8.811 0.967 26.531 1.929 -2.382 2.131 C17 41X 14 41X C16 C13 C 0 1 Y N N -9.944 1.610 27.046 2.632 -3.387 1.491 C16 41X 15 41X C15 C14 C 0 1 Y N N -10.743 0.964 27.998 2.783 -3.357 0.118 C15 41X 16 41X C14 C15 C 0 1 Y N N -10.403 -0.323 28.428 2.230 -2.325 -0.617 C14 41X 17 41X C C16 C 0 1 N N R -7.607 -2.413 29.148 1.903 0.993 -0.796 C 41X 18 41X O O3 O 0 1 N N N -7.583 -1.553 30.276 2.235 1.360 0.546 O 41X 19 41X C3 C17 C 0 1 N N N -6.677 -2.161 31.207 3.117 2.483 0.634 C3 41X 20 41X C2 C18 C 0 1 N N N -5.272 -2.263 30.582 2.470 3.688 -0.052 C2 41X 21 41X N N1 N 0 1 N N N -5.276 -2.792 29.190 2.149 3.340 -1.444 N 41X 22 41X C1 C19 C 0 1 N N N -6.329 -2.161 28.363 1.243 2.184 -1.497 C1 41X 23 41X H1 H1 H 0 1 N N N -14.538 -3.122 29.460 -3.388 2.425 2.908 H1 41X 24 41X H2 H2 H 0 1 N N N -12.994 -2.365 29.977 -3.587 3.444 1.463 H2 41X 25 41X H3 H3 H 0 1 N N N -13.666 -2.012 28.349 -5.018 2.896 2.369 H3 41X 26 41X H4 H4 H 0 1 N N N -13.336 -4.379 27.700 -4.516 0.550 1.741 H4 41X 27 41X H5 H5 H 0 1 N N N -12.664 -4.732 29.328 -4.716 1.570 0.296 H5 41X 28 41X H6 H6 H 0 1 N N N -13.171 -4.025 26.175 -4.763 -0.494 -0.057 H6 41X 29 41X H7 H7 H 0 1 N N N -12.619 -4.198 23.771 -4.558 -2.485 -1.490 H7 41X 30 41X H8 H8 H 0 1 N N N -10.269 -3.907 23.007 -2.349 -3.202 -2.299 H8 41X 31 41X H9 H9 H 0 1 N N N -8.503 -3.443 24.681 -0.334 -1.930 -1.680 H9 41X 32 41X H10 H10 H 0 1 N N N -9.717 -2.673 29.013 0.750 -0.526 -1.797 H10 41X 33 41X H11 H11 H 0 1 N N N -7.588 -0.805 26.555 0.831 -0.563 1.897 H11 41X 34 41X H12 H12 H 0 1 N N N -8.200 1.470 25.796 1.811 -2.405 3.204 H12 41X 35 41X H13 H13 H 0 1 N N N -10.201 2.603 26.709 3.062 -4.194 2.065 H13 41X 36 41X H14 H14 H 0 1 N N N -11.617 1.457 28.398 3.332 -4.141 -0.382 H14 41X 37 41X H15 H15 H 0 1 N N N -11.016 -0.831 29.157 2.345 -2.304 -1.691 H15 41X 38 41X H16 H16 H 0 1 N N N -7.544 -3.447 29.518 2.810 0.712 -1.332 H16 41X 39 41X H17 H17 H 0 1 N N N -6.627 -1.549 32.120 3.304 2.717 1.682 H17 41X 40 41X H18 H18 H 0 1 N N N -7.037 -3.169 31.461 4.060 2.245 0.141 H18 41X 41 41X H19 H19 H 0 1 N N N -4.661 -2.932 31.206 1.555 3.959 0.475 H19 41X 42 41X H20 H20 H 0 1 N N N -4.822 -1.259 30.571 3.161 4.531 -0.036 H20 41X 43 41X H21 H21 H 0 1 N N N -5.436 -3.779 29.220 2.989 3.166 -1.975 H21 41X 44 41X H23 H23 H 0 1 N N N -6.381 -2.630 27.369 1.040 1.928 -2.536 H23 41X 45 41X H24 H24 H 0 1 N N N -6.145 -1.082 28.250 0.309 2.431 -0.993 H24 41X 46 # # 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 41X C7 C8 DOUB Y N 1 41X C7 C6 SING Y N 2 41X C8 C9 SING Y N 3 41X C6 C5 DOUB Y N 4 41X C9 C10 DOUB Y N 5 41X C5 C10 SING Y N 6 41X C5 O1 SING N N 7 41X C17 C18 DOUB Y N 8 41X C17 C16 SING Y N 9 41X C10 O2 SING N N 10 41X C18 C13 SING Y N 11 41X C16 C15 DOUB Y N 12 41X O1 C4 SING N N 13 41X C13 C4 SING N N 14 41X C13 C14 DOUB Y N 15 41X C15 C14 SING Y N 16 41X O2 C11 SING N N 17 41X C4 C SING N N 18 41X C1 C SING N N 19 41X C1 N SING N N 20 41X C11 C12 SING N N 21 41X C O SING N N 22 41X N C2 SING N N 23 41X O C3 SING N N 24 41X C2 C3 SING N N 25 41X C12 H1 SING N N 26 41X C12 H2 SING N N 27 41X C12 H3 SING N N 28 41X C11 H4 SING N N 29 41X C11 H5 SING N N 30 41X C9 H6 SING N N 31 41X C8 H7 SING N N 32 41X C7 H8 SING N N 33 41X C6 H9 SING N N 34 41X C4 H10 SING N N 35 41X C18 H11 SING N N 36 41X C17 H12 SING N N 37 41X C16 H13 SING N N 38 41X C15 H14 SING N N 39 41X C14 H15 SING N N 40 41X C H16 SING N N 41 41X C3 H17 SING N N 42 41X C3 H18 SING N N 43 41X C2 H19 SING N N 44 41X C2 H20 SING N N 45 41X N H21 SING N N 46 41X C1 H23 SING N N 47 41X C1 H24 SING N N 48 # # 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 41X SMILES ACDLabs 12.01 "CCOc1ccccc1OC(C2OCCNC2)c3ccccc3" 41X InChI InChI 1.03 "InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19-/m1/s1" 41X InChIKey InChI 1.03 CBQGYUDMJHNJBX-RTBURBONSA-N 41X SMILES_CANONICAL CACTVS 3.385 "CCOc1ccccc1O[C@@H]([C@H]2CNCCO2)c3ccccc3" 41X SMILES CACTVS 3.385 "CCOc1ccccc1O[CH]([CH]2CNCCO2)c3ccccc3" 41X SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCOc1ccccc1O[C@H](c2ccccc2)[C@H]3CNCCO3" 41X SMILES "OpenEye OEToolkits" 1.9.2 "CCOc1ccccc1OC(c2ccccc2)C3CNCCO3" # # 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 41X "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-2-[(R)-(2-ethoxyphenoxy)(phenyl)methyl]morpholine" 41X "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R)-2-[(R)-(2-ethoxyphenoxy)-phenyl-methyl]morpholine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 41X "Create component" 2015-01-16 RCSB 41X "Modify formula" 2015-04-21 RCSB 41X "Initial release" 2015-05-13 RCSB 41X "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 41X _pdbx_chem_comp_synonyms.name Reboxetine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##