data_Q05 # _chem_comp.id Q05 _chem_comp.name "6-{[3-({[2-(3-fluorophenyl)ethyl]amino}methyl)phenoxy]methyl}-4-methylpyridin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H24 F N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-03-28 _chem_comp.pdbx_modified_date 2013-08-02 _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 365.444 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q05 _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 4JSI _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 Q05 F23 F23 F 0 1 N N N -0.090 3.337 27.964 7.697 -3.215 0.340 F23 Q05 1 Q05 C23 C23 C 0 1 Y N N 0.877 4.274 27.942 7.458 -1.923 0.025 C23 Q05 2 Q05 C24 C24 C 0 1 Y N N 0.598 5.595 28.301 8.494 -1.004 0.034 C24 Q05 3 Q05 C25 C25 C 0 1 Y N N 1.621 6.545 28.269 8.248 0.317 -0.289 C25 Q05 4 Q05 C22 C22 C 0 1 Y N N 2.172 3.917 27.555 6.177 -1.517 -0.313 C22 Q05 5 Q05 C21 C21 C 0 1 Y N N 3.199 4.864 27.526 5.934 -0.196 -0.635 C21 Q05 6 Q05 C26 C26 C 0 1 Y N N 2.916 6.187 27.880 6.968 0.721 -0.620 C26 Q05 7 Q05 C20 C20 C 0 1 N N N 4.601 4.475 27.097 4.541 0.245 -1.002 C20 Q05 8 Q05 C19 C19 C 0 1 N N N 5.166 3.259 27.846 3.795 0.682 0.260 C19 Q05 9 Q05 N18 N18 N 0 1 N N N 6.247 2.563 27.152 2.437 1.112 -0.098 N18 Q05 10 Q05 C17 C17 C 0 1 N N N 6.198 2.310 25.714 1.689 1.540 1.092 C17 Q05 11 Q05 C15 C15 C 0 1 Y N N 7.262 3.209 25.150 0.304 1.973 0.686 C15 Q05 12 Q05 C14 C14 C 0 1 Y N N 6.932 4.470 24.660 0.065 3.290 0.341 C14 Q05 13 Q05 C13 C13 C 0 1 Y N N 7.963 5.278 24.170 -1.203 3.690 -0.038 C13 Q05 14 Q05 C12 C12 C 0 1 Y N N 9.298 4.836 24.184 -2.236 2.773 -0.071 C12 Q05 15 Q05 C16 C16 C 0 1 Y N N 8.593 2.772 25.165 -0.726 1.053 0.654 C16 Q05 16 Q05 C11 C11 C 0 1 Y N N 9.611 3.574 24.671 -1.999 1.451 0.275 C11 Q05 17 Q05 O09 O09 O 0 1 N N N 10.919 3.166 24.673 -3.014 0.547 0.242 O09 Q05 18 Q05 C08 C08 C 0 1 N N N 11.340 1.810 24.827 -4.298 1.027 -0.158 C08 Q05 19 Q05 C06 C06 C 0 1 Y N N 12.502 1.547 23.888 -5.289 -0.108 -0.134 C06 Q05 20 Q05 N01 N01 N 0 1 Y N N 13.364 0.559 24.182 -6.545 0.117 -0.472 N01 Q05 21 Q05 C02 C02 C 0 1 Y N N 14.417 0.313 23.390 -7.449 -0.850 -0.465 C02 Q05 22 Q05 N02 N02 N 0 1 N N N 15.226 -0.688 23.769 -8.761 -0.569 -0.829 N02 Q05 23 Q05 C03 C03 C 0 1 Y N N 14.623 1.031 22.217 -7.098 -2.146 -0.099 C03 Q05 24 Q05 C04 C04 C 0 1 Y N N 13.715 2.028 21.870 -5.789 -2.412 0.259 C04 Q05 25 Q05 C05 C05 C 0 1 Y N N 12.668 2.295 22.725 -4.870 -1.370 0.235 C05 Q05 26 Q05 C07 C07 C 0 1 N N N 13.863 2.860 20.617 -5.367 -3.801 0.662 C07 Q05 27 Q05 H1 H1 H 0 1 N N N -0.400 5.879 28.601 9.493 -1.320 0.293 H1 Q05 28 Q05 H2 H2 H 0 1 N N N 1.410 7.567 28.548 9.056 1.034 -0.281 H2 Q05 29 Q05 H3 H3 H 0 1 N N N 2.382 2.895 27.275 5.370 -2.234 -0.324 H3 Q05 30 Q05 H4 H4 H 0 1 N N N 3.697 6.932 27.853 6.777 1.754 -0.872 H4 Q05 31 Q05 H5 H5 H 0 1 N N N 4.582 4.242 26.022 4.596 1.082 -1.699 H5 Q05 32 Q05 H6 H6 H 0 1 N N N 5.268 5.332 27.275 4.009 -0.583 -1.470 H6 Q05 33 Q05 H7 H7 H 0 1 N N N 5.548 3.603 28.818 3.739 -0.154 0.957 H7 Q05 34 Q05 H8 H8 H 0 1 N N N 4.346 2.544 28.007 4.327 1.511 0.728 H8 Q05 35 Q05 H9 H9 H 0 1 N N N 6.334 1.669 27.592 1.944 0.383 -0.591 H9 Q05 36 Q05 H11 H11 H 0 1 N N N 5.210 2.569 25.305 1.619 0.710 1.795 H11 Q05 37 Q05 H12 H12 H 0 1 N N N 6.421 1.255 25.495 2.206 2.374 1.566 H12 Q05 38 Q05 H13 H13 H 0 1 N N N 5.908 4.814 24.658 0.872 4.009 0.367 H13 Q05 39 Q05 H14 H14 H 0 1 N N N 7.731 6.256 23.775 -1.387 4.720 -0.307 H14 Q05 40 Q05 H15 H15 H 0 1 N N N 10.082 5.480 23.815 -3.227 3.086 -0.366 H15 Q05 41 Q05 H16 H16 H 0 1 N N N 8.829 1.798 25.567 -0.538 0.023 0.920 H16 Q05 42 Q05 H17 H17 H 0 1 N N N 10.507 1.135 24.582 -4.624 1.809 0.529 H17 Q05 43 Q05 H18 H18 H 0 1 N N N 11.658 1.638 25.866 -4.236 1.434 -1.168 H18 Q05 44 Q05 H19 H19 H 0 1 N N N 14.882 -1.092 24.617 -9.011 0.332 -1.085 H19 Q05 45 Q05 H20 H20 H 0 1 N N N 15.251 -1.386 23.053 -9.427 -1.275 -0.826 H20 Q05 46 Q05 H21 H21 H 0 1 N N N 15.473 0.819 21.586 -7.837 -2.933 -0.095 H21 Q05 47 Q05 H22 H22 H 0 1 N N N 11.973 3.088 22.492 -3.840 -1.545 0.508 H22 Q05 48 Q05 H23 H23 H 0 1 N N N 13.320 2.379 19.790 -5.041 -4.352 -0.220 H23 Q05 49 Q05 H24 H24 H 0 1 N N N 13.449 3.864 20.792 -4.545 -3.739 1.376 H24 Q05 50 Q05 H25 H25 H 0 1 N N N 14.928 2.944 20.356 -6.210 -4.318 1.122 H25 Q05 51 # 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 Q05 C07 C04 SING N N 1 Q05 C04 C03 DOUB Y N 2 Q05 C04 C05 SING Y N 3 Q05 C03 C02 SING Y N 4 Q05 C05 C06 DOUB Y N 5 Q05 C02 N02 SING N N 6 Q05 C02 N01 DOUB Y N 7 Q05 C06 N01 SING Y N 8 Q05 C06 C08 SING N N 9 Q05 C13 C12 DOUB Y N 10 Q05 C13 C14 SING Y N 11 Q05 C12 C11 SING Y N 12 Q05 C14 C15 DOUB Y N 13 Q05 C11 O09 SING N N 14 Q05 C11 C16 DOUB Y N 15 Q05 O09 C08 SING N N 16 Q05 C15 C16 SING Y N 17 Q05 C15 C17 SING N N 18 Q05 C17 N18 SING N N 19 Q05 C20 C21 SING N N 20 Q05 C20 C19 SING N N 21 Q05 N18 C19 SING N N 22 Q05 C21 C22 DOUB Y N 23 Q05 C21 C26 SING Y N 24 Q05 C22 C23 SING Y N 25 Q05 C26 C25 DOUB Y N 26 Q05 C23 F23 SING N N 27 Q05 C23 C24 DOUB Y N 28 Q05 C25 C24 SING Y N 29 Q05 C24 H1 SING N N 30 Q05 C25 H2 SING N N 31 Q05 C22 H3 SING N N 32 Q05 C26 H4 SING N N 33 Q05 C20 H5 SING N N 34 Q05 C20 H6 SING N N 35 Q05 C19 H7 SING N N 36 Q05 C19 H8 SING N N 37 Q05 N18 H9 SING N N 38 Q05 C17 H11 SING N N 39 Q05 C17 H12 SING N N 40 Q05 C14 H13 SING N N 41 Q05 C13 H14 SING N N 42 Q05 C12 H15 SING N N 43 Q05 C16 H16 SING N N 44 Q05 C08 H17 SING N N 45 Q05 C08 H18 SING N N 46 Q05 N02 H19 SING N N 47 Q05 N02 H20 SING N N 48 Q05 C03 H21 SING N N 49 Q05 C05 H22 SING N N 50 Q05 C07 H23 SING N N 51 Q05 C07 H24 SING N N 52 Q05 C07 H25 SING N N 53 # 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 Q05 SMILES ACDLabs 12.01 "Fc1cccc(c1)CCNCc3cc(OCc2nc(N)cc(c2)C)ccc3" Q05 InChI InChI 1.03 "InChI=1S/C22H24FN3O/c1-16-10-20(26-22(24)11-16)15-27-21-7-3-5-18(13-21)14-25-9-8-17-4-2-6-19(23)12-17/h2-7,10-13,25H,8-9,14-15H2,1H3,(H2,24,26)" Q05 InChIKey InChI 1.03 DDZKIKXHCIUETL-UHFFFAOYSA-N Q05 SMILES_CANONICAL CACTVS 3.370 "Cc1cc(N)nc(COc2cccc(CNCCc3cccc(F)c3)c2)c1" Q05 SMILES CACTVS 3.370 "Cc1cc(N)nc(COc2cccc(CNCCc3cccc(F)c3)c2)c1" Q05 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(c1)N)COc2cccc(c2)CNCCc3cccc(c3)F" Q05 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1cc(nc(c1)N)COc2cccc(c2)CNCCc3cccc(c3)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 Q05 "SYSTEMATIC NAME" ACDLabs 12.01 "6-{[3-({[2-(3-fluorophenyl)ethyl]amino}methyl)phenoxy]methyl}-4-methylpyridin-2-amine" Q05 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-[[3-[[2-(3-fluorophenyl)ethylamino]methyl]phenoxy]methyl]-4-methyl-pyridin-2-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 Q05 "Create component" 2013-03-28 RCSB Q05 "Initial release" 2013-08-07 RCSB #