data_41U # _chem_comp.id 41U _chem_comp.name nisoxetine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H21 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(3S)-3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-01-16 _chem_comp.pdbx_modified_date 2021-03-01 _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 271.354 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 41U _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 4XNU _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 41U C16 C1 C 0 1 N N N -5.253 -2.344 29.442 1.899 4.259 -0.951 C16 41U 1 41U O1 O1 O 0 1 N N N -11.433 -2.929 26.424 1.874 -2.223 -1.198 O1 41U 2 41U C15 C2 C 0 1 N N N -5.603 -1.258 27.208 0.503 2.383 -0.323 C15 41U 3 41U C14 C3 C 0 1 N N N -6.613 -1.704 26.164 -0.879 1.752 -0.508 C14 41U 4 41U C13 C4 C 0 1 Y N N -8.453 -0.059 24.764 -3.280 0.195 1.213 C13 41U 5 41U C12 C5 C 0 1 Y N N -9.053 1.070 24.219 -4.564 -0.311 1.134 C12 41U 6 41U C11 C6 C 0 1 Y N N -9.867 1.877 25.003 -4.928 -1.109 0.066 C11 41U 7 41U C10 C7 C 0 1 Y N N -10.081 1.555 26.337 -4.009 -1.401 -0.924 C10 41U 8 41U O O2 O 0 1 N N N -8.760 -2.795 26.523 -0.038 -0.495 -0.222 O 41U 9 41U C3 C8 C 0 1 Y N N -10.615 -4.037 23.032 3.693 -0.663 1.541 C3 41U 10 41U C2 C9 C 0 1 Y N N -9.226 -3.970 23.073 2.734 0.204 2.031 C2 41U 11 41U C1 C10 C 0 1 Y N N -8.590 -3.555 24.237 1.484 0.262 1.442 C1 41U 12 41U N N1 N 0 1 N N N -5.139 -2.379 27.999 0.583 3.625 -1.104 N 41U 13 41U C C11 C 0 1 Y N N -9.343 -3.200 25.352 1.191 -0.550 0.358 C 41U 14 41U C4 C12 C 0 1 Y N N -11.364 -3.690 24.151 3.407 -1.476 0.460 C4 41U 15 41U C9 C13 C 0 1 Y N N -9.480 0.428 26.882 -2.724 -0.896 -0.845 C9 41U 16 41U C8 C14 C 0 1 Y N N -8.672 -0.385 26.097 -2.360 -0.098 0.223 C8 41U 17 41U C7 C15 C 0 1 N N S -8.031 -1.576 26.707 -0.962 0.459 0.305 C7 41U 18 41U C6 C16 C 0 1 N N N -12.491 -3.765 26.880 2.913 -3.093 -1.650 C6 41U 19 41U C5 C17 C 0 1 Y N N -10.719 -3.276 25.310 2.157 -1.423 -0.135 C5 41U 20 41U H1 H1 H 0 1 N N N -4.851 -3.277 29.865 2.068 4.495 0.100 H1 41U 21 41U H2 H2 H 0 1 N N N -4.683 -1.488 29.834 2.674 3.577 -1.300 H2 41U 22 41U H3 H3 H 0 1 N N N -6.311 -2.240 29.724 1.931 5.176 -1.539 H3 41U 23 41U H4 H4 H 0 1 N N N -4.743 -0.796 26.701 0.663 2.606 0.732 H4 41U 24 41U H5 H5 H 0 1 N N N -6.076 -0.521 27.873 1.268 1.687 -0.668 H5 41U 25 41U H6 H6 H 0 1 N N N -6.420 -2.754 25.899 -1.644 2.448 -0.163 H6 41U 26 41U H7 H7 H 0 1 N N N -6.510 -1.074 25.268 -1.039 1.529 -1.562 H7 41U 27 41U H8 H8 H 0 1 N N N -7.817 -0.682 24.152 -2.996 0.822 2.045 H8 41U 28 41U H9 H9 H 0 1 N N N -8.886 1.321 23.182 -5.282 -0.083 1.908 H9 41U 29 41U H10 H10 H 0 1 N N N -10.333 2.753 24.576 -5.931 -1.505 0.005 H10 41U 30 41U H11 H11 H 0 1 N N N -10.714 2.180 26.949 -4.293 -2.025 -1.758 H11 41U 31 41U H12 H12 H 0 1 N N N -11.113 -4.359 22.129 4.669 -0.701 2.001 H12 41U 32 41U H13 H13 H 0 1 N N N -8.644 -4.239 22.204 2.961 0.837 2.875 H13 41U 33 41U H14 H14 H 0 1 N N N -7.512 -3.508 24.276 0.737 0.939 1.826 H14 41U 34 41U H15 H15 H 0 1 N N N -5.648 -3.182 27.689 0.374 3.454 -2.076 H15 41U 35 41U H17 H17 H 0 1 N N N -12.442 -3.742 24.119 4.158 -2.152 0.079 H17 41U 36 41U H18 H18 H 0 1 N N N -9.642 0.182 27.921 -2.006 -1.123 -1.619 H18 41U 37 41U H19 H19 H 0 1 N N N -7.946 -1.388 27.787 -0.715 0.667 1.346 H19 41U 38 41U H20 H20 H 0 1 N N N -12.944 -3.325 27.781 3.777 -2.502 -1.950 H20 41U 39 41U H21 H21 H 0 1 N N N -13.254 -3.854 26.092 3.197 -3.769 -0.843 H21 41U 40 41U H22 H22 H 0 1 N N N -12.093 -4.762 27.119 2.556 -3.674 -2.501 H22 41U 41 # # 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 41U C3 C2 DOUB Y N 1 41U C3 C4 SING Y N 2 41U C2 C1 SING Y N 3 41U C4 C5 DOUB Y N 4 41U C12 C13 DOUB Y N 5 41U C12 C11 SING Y N 6 41U C1 C DOUB Y N 7 41U C13 C8 SING Y N 8 41U C11 C10 DOUB Y N 9 41U C5 C SING Y N 10 41U C5 O1 SING N N 11 41U C O SING N N 12 41U C8 C7 SING N N 13 41U C8 C9 DOUB Y N 14 41U C14 C7 SING N N 15 41U C14 C15 SING N N 16 41U C10 C9 SING Y N 17 41U O1 C6 SING N N 18 41U O C7 SING N N 19 41U C15 N SING N N 20 41U N C16 SING N N 21 41U C16 H1 SING N N 22 41U C16 H2 SING N N 23 41U C16 H3 SING N N 24 41U C15 H4 SING N N 25 41U C15 H5 SING N N 26 41U C14 H6 SING N N 27 41U C14 H7 SING N N 28 41U C13 H8 SING N N 29 41U C12 H9 SING N N 30 41U C11 H10 SING N N 31 41U C10 H11 SING N N 32 41U C3 H12 SING N N 33 41U C2 H13 SING N N 34 41U C1 H14 SING N N 35 41U N H15 SING N N 36 41U C4 H17 SING N N 37 41U C9 H18 SING N N 38 41U C7 H19 SING N N 39 41U C6 H20 SING N N 40 41U C6 H21 SING N N 41 41U C6 H22 SING N N 42 # # 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 41U SMILES ACDLabs 12.01 "O(c1ccccc1OC)C(c2ccccc2)CCNC" 41U InChI InChI 1.03 "InChI=1S/C17H21NO2/c1-18-13-12-15(14-8-4-3-5-9-14)20-17-11-7-6-10-16(17)19-2/h3-11,15,18H,12-13H2,1-2H3/t15-/m0/s1" 41U InChIKey InChI 1.03 ITJNARMNRKSWTA-HNNXBMFYSA-N 41U SMILES_CANONICAL CACTVS 3.385 "CNCC[C@H](Oc1ccccc1OC)c2ccccc2" 41U SMILES CACTVS 3.385 "CNCC[CH](Oc1ccccc1OC)c2ccccc2" 41U SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CNCC[C@@H](c1ccccc1)Oc2ccccc2OC" 41U SMILES "OpenEye OEToolkits" 1.9.2 "CNCCC(c1ccccc1)Oc2ccccc2OC" # # 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 41U "SYSTEMATIC NAME" ACDLabs 12.01 "(3S)-3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine" 41U "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(3S)-3-(2-methoxyphenoxy)-N-methyl-3-phenyl-propan-1-amine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 41U "Create component" 2015-01-16 RCSB 41U "Modify name" 2015-03-17 RCSB 41U "Initial release" 2015-05-13 RCSB 41U "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 41U _pdbx_chem_comp_synonyms.name "(3S)-3-(2-methoxyphenoxy)-N-methyl-3-phenylpropan-1-amine" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##