data_40D # _chem_comp.id 40D _chem_comp.name "3-[2-bromanyl-4-(trifluoromethyl)phenoxy]-N-methyl-3-phenyl-propan-1-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 Br F3 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-12-22 _chem_comp.pdbx_modified_date 2015-03-13 _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 388.222 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 40D _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4XDL _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 40D F2 F1 F 0 1 N N N -8.477 140.562 10.431 -4.546 0.329 2.243 F2 40D 1 40D C16 C1 C 0 1 N N N -8.117 139.984 11.564 -4.294 -0.309 1.024 C16 40D 2 40D F F2 F 0 1 N N N -8.563 138.728 11.491 -4.645 -1.659 1.122 F 40D 3 40D F1 F3 F 0 1 N N N -6.802 139.915 11.510 -5.051 0.298 0.015 F1 40D 4 40D C13 C2 C 0 1 Y N N -8.607 140.704 12.777 -2.829 -0.194 0.690 C13 40D 5 40D C12 C3 C 0 1 Y N N -8.394 142.069 12.934 -1.945 -1.167 1.118 C12 40D 6 40D C11 C4 C 0 1 Y N N -8.863 142.746 14.051 -0.601 -1.064 0.814 C11 40D 7 40D C14 C5 C 0 1 Y N N -9.297 140.011 13.765 -2.371 0.882 -0.048 C14 40D 8 40D C15 C6 C 0 1 Y N N -9.761 140.675 14.883 -1.028 0.990 -0.355 C15 40D 9 40D BR BR1 BR 0 0 N N N -10.692 139.681 16.204 -0.403 2.462 -1.364 BR 40D 10 40D C10 C7 C 0 1 Y N N -9.553 142.053 15.043 -0.138 0.017 0.079 C10 40D 11 40D O O1 O 0 1 N N N -10.047 142.656 16.176 1.183 0.121 -0.221 O 40D 12 40D H1 H1 H 0 1 N N N -7.854 142.612 12.173 -2.306 -2.009 1.691 H1 40D 13 40D H2 H2 H 0 1 N N N -8.693 143.808 14.151 0.088 -1.824 1.149 H2 40D 14 40D H3 H3 H 0 1 N N N -9.471 138.950 13.658 -3.064 1.639 -0.385 H3 40D 15 40D C1 C8 C 0 1 N N N ? ? ? 2.058 -0.851 0.357 C1 40D 16 40D C2 C9 C 0 1 N N N ? ? ? 2.363 -1.939 -0.674 C2 40D 17 40D C4 C10 C 0 1 Y N N ? ? ? 3.864 0.850 0.023 C4 40D 18 40D C5 C11 C 0 1 Y N N ? ? ? 5.041 1.462 0.410 C5 40D 19 40D C6 C12 C 0 1 Y N N ? ? ? 5.699 1.037 1.549 C6 40D 20 40D C7 C13 C 0 1 Y N N ? ? ? 5.180 0.001 2.302 C7 40D 21 40D C8 C14 C 0 1 Y N N ? ? ? 4.002 -0.612 1.915 C8 40D 22 40D C9 C15 C 0 1 Y N N ? ? ? 3.341 -0.183 0.779 C9 40D 23 40D C3 C16 C 0 1 N N N ? ? ? 1.079 -2.700 -1.009 C3 40D 24 40D N1 N1 N 0 1 N N N ? ? ? 1.372 -3.745 -1.999 N1 40D 25 40D C18 C18 C 0 1 N N N ? ? ? 0.159 -4.497 -2.345 C18 40D 26 40D H4 H4 H 0 1 N N N ? ? ? 1.578 -1.299 1.227 H4 40D 27 40D H5 H5 H 0 1 N N N ? ? ? 2.761 -1.481 -1.579 H5 40D 28 40D H6 H6 H 0 1 N N N ? ? ? 3.099 -2.631 -0.264 H6 40D 29 40D H7 H7 H 0 1 N N N ? ? ? 3.350 1.181 -0.867 H7 40D 30 40D H8 H8 H 0 1 N N N ? ? ? 5.448 2.271 -0.178 H8 40D 31 40D H9 H9 H 0 1 N N N ? ? ? 6.620 1.515 1.851 H9 40D 32 40D H10 H10 H 0 1 N N N ? ? ? 5.694 -0.331 3.191 H10 40D 33 40D H11 H11 H 0 1 N N N ? ? ? 3.596 -1.422 2.503 H11 40D 34 40D H12 H12 H 0 1 N N N ? ? ? 0.681 -3.158 -0.103 H12 40D 35 40D H13 H13 H 0 1 N N N ? ? ? 0.343 -2.007 -1.419 H13 40D 36 40D H14 H14 H 0 1 N N N ? ? ? 1.802 -3.352 -2.823 H14 40D 37 40D H15 H15 H 0 1 N N N ? ? ? 0.405 -5.264 -3.080 H15 40D 38 40D H16 H16 H 0 1 N N N ? ? ? -0.245 -4.968 -1.449 H16 40D 39 40D H17 H17 H 0 1 N N N ? ? ? -0.583 -3.817 -2.764 H17 40D 40 # 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 40D F2 C16 SING N N 1 40D F C16 SING N N 2 40D F1 C16 SING N N 3 40D C16 C13 SING N N 4 40D C13 C12 DOUB Y N 5 40D C13 C14 SING Y N 6 40D C12 C11 SING Y N 7 40D C14 C15 DOUB Y N 8 40D C11 C10 DOUB Y N 9 40D C15 C10 SING Y N 10 40D C15 BR SING N N 11 40D C10 O SING N N 12 40D C12 H1 SING N N 13 40D C11 H2 SING N N 14 40D C14 H3 SING N N 15 40D O C1 SING N N 16 40D C1 C2 SING N N 17 40D C1 C9 SING N N 18 40D C4 C5 DOUB Y N 19 40D C5 C6 SING Y N 20 40D C6 C7 DOUB Y N 21 40D C7 C8 SING Y N 22 40D C8 C9 DOUB Y N 23 40D C9 C4 SING Y N 24 40D C2 C3 SING N N 25 40D C3 N1 SING N N 26 40D N1 C18 SING N N 27 40D C1 H4 SING N N 28 40D C2 H5 SING N N 29 40D C2 H6 SING N N 30 40D C4 H7 SING N N 31 40D C5 H8 SING N N 32 40D C6 H9 SING N N 33 40D C7 H10 SING N N 34 40D C8 H11 SING N N 35 40D C3 H12 SING N N 36 40D C3 H13 SING N N 37 40D N1 H14 SING N N 38 40D C18 H15 SING N N 39 40D C18 H16 SING N N 40 40D C18 H17 SING N N 41 # 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 40D InChI InChI 1.03 "InChI=1S/C17H17BrF3NO/c1-22-10-9-15(12-5-3-2-4-6-12)23-16-8-7-13(11-14(16)18)17(19,20)21/h2-8,11,15,22H,9-10H2,1H3" 40D InChIKey InChI 1.03 KZCOQBCCEHGWOG-UHFFFAOYSA-N 40D SMILES_CANONICAL CACTVS 3.385 "CNCCC(Oc1ccc(cc1Br)C(F)(F)F)c2ccccc2" 40D SMILES CACTVS 3.385 "CNCCC(Oc1ccc(cc1Br)C(F)(F)F)c2ccccc2" 40D SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CNCCC(c1ccccc1)Oc2ccc(cc2Br)C(F)(F)F" 40D SMILES "OpenEye OEToolkits" 1.9.2 "CNCCC(c1ccccc1)Oc2ccc(cc2Br)C(F)(F)F" # 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 40D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[2-bromanyl-4-(trifluoromethyl)phenoxy]-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 40D "Create component" 2014-12-22 EBI 40D "Other modification" 2015-03-11 EBI 40D "Initial release" 2015-03-18 RCSB #