data_Q5Z # _chem_comp.id Q5Z _chem_comp.name "4-methyl-3-(4-piperidin-4-ylphenyl)-5-(3,4,5-trimethoxyphenyl)pyridine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H30 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-05-19 _chem_comp.pdbx_modified_date 2020-05-22 _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 418.528 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q5Z _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 6Z36 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 Q5Z C10 C1 C 0 1 Y N N -32.378 22.469 14.419 0.633 -1.754 -0.507 C10 Q5Z 1 Q5Z C13 C2 C 0 1 Y N N -35.891 22.442 15.709 3.729 0.379 -0.465 C13 Q5Z 2 Q5Z C15 C3 C 0 1 N N N -37.606 20.624 16.033 5.988 0.073 0.565 C15 Q5Z 3 Q5Z C17 C4 C 0 1 N N N -39.482 20.877 17.742 7.359 1.910 1.556 C17 Q5Z 4 Q5Z C20 C5 C 0 1 N N N -37.885 19.270 15.854 6.732 0.282 -0.757 C20 Q5Z 5 Q5Z C21 C6 C 0 1 Y N N -35.285 20.213 15.104 4.162 -1.624 0.782 C21 Q5Z 6 Q5Z C22 C7 C 0 1 Y N N -34.029 20.669 14.729 2.879 -2.066 0.529 C22 Q5Z 7 Q5Z C24 C8 C 0 1 N N N -31.184 20.535 15.567 -0.265 0.480 0.254 C24 Q5Z 8 Q5Z C26 C9 C 0 1 Y N N -26.405 21.714 15.310 -4.147 1.478 -0.728 C26 Q5Z 9 Q5Z C28 C10 C 0 1 N N N -25.534 23.603 16.464 -3.142 3.105 -2.143 C28 Q5Z 10 Q5Z C01 C11 C 0 1 N N N -28.051 17.686 13.358 -5.930 -1.958 2.087 C01 Q5Z 11 Q5Z C03 C12 C 0 1 Y N N -27.250 19.753 14.235 -5.084 -0.224 0.697 C03 Q5Z 12 Q5Z C04 C13 C 0 1 Y N N -28.469 20.403 14.018 -3.968 -1.016 0.487 C04 Q5Z 13 Q5Z C05 C14 C 0 1 Y N N -28.677 21.711 14.483 -2.933 -0.559 -0.327 C05 Q5Z 14 Q5Z C06 C15 C 0 1 Y N N -29.943 22.330 14.257 -1.737 -1.407 -0.553 C06 Q5Z 15 Q5Z C07 C16 C 0 1 Y N N -30.016 23.502 13.529 -1.871 -2.701 -1.054 C07 Q5Z 16 Q5Z C09 C17 C 0 1 Y N N -32.306 23.638 13.669 0.409 -3.037 -1.005 C09 Q5Z 17 Q5Z C11 C18 C 0 1 Y N N -33.662 22.010 14.830 2.013 -1.284 -0.232 C11 Q5Z 18 Q5Z C12 C19 C 0 1 Y N N -34.625 22.889 15.316 2.446 -0.056 -0.729 C12 Q5Z 19 Q5Z C14 C20 C 0 1 Y N N -36.230 21.103 15.601 4.587 -0.404 0.286 C14 Q5Z 20 Q5Z C16 C21 C 0 1 N N N -38.153 21.250 17.335 5.934 1.400 1.327 C16 Q5Z 21 Q5Z C19 C22 C 0 1 N N N -39.404 18.858 16.312 8.134 0.824 -0.467 C19 Q5Z 22 Q5Z C23 C23 C 0 1 Y N N -31.174 21.800 14.714 -0.460 -0.916 -0.277 C23 Q5Z 23 Q5Z C25 C24 C 0 1 Y N N -27.628 22.367 15.109 -3.027 0.691 -0.935 C25 Q5Z 24 Q5Z C29 C25 C 0 1 Y N N -26.223 20.413 14.872 -5.176 1.024 0.090 C29 Q5Z 25 Q5Z C31 C26 C 0 1 N N N -24.006 20.033 14.151 -6.231 2.704 1.403 C31 Q5Z 26 Q5Z N08 N1 N 0 1 Y N N -31.147 24.125 13.248 -0.813 -3.460 -1.258 N08 Q5Z 27 Q5Z N18 N2 N 0 1 N N N -40.149 19.870 16.687 8.028 2.094 0.262 N18 Q5Z 28 Q5Z O02 O1 O 0 1 N N N -26.962 18.452 13.808 -6.091 -0.667 1.496 O02 Q5Z 29 Q5Z O27 O2 O 0 1 N N N -25.331 22.328 15.953 -4.238 2.699 -1.321 O27 Q5Z 30 Q5Z O30 O3 O 0 1 N N N -25.018 19.742 15.072 -6.273 1.801 0.296 O30 Q5Z 31 Q5Z H131 H1 H 0 0 N N N -36.610 23.147 16.100 4.065 1.330 -0.850 H131 Q5Z 32 Q5Z H1 H2 H 0 1 N N N -38.249 21.101 15.279 6.513 -0.670 1.165 H1 Q5Z 33 Q5Z H171 H3 H 0 0 N N N -40.102 21.782 17.816 7.324 2.862 2.086 H171 Q5Z 34 Q5Z H172 H4 H 0 0 N N N -39.432 20.386 18.725 7.913 1.183 2.151 H172 Q5Z 35 Q5Z H202 H5 H 0 0 N N N -37.763 19.026 14.788 6.811 -0.668 -1.284 H202 Q5Z 36 Q5Z H201 H6 H 0 0 N N N -37.169 18.684 16.449 6.186 0.997 -1.372 H201 Q5Z 37 Q5Z H211 H7 H 0 0 N N N -35.529 19.165 15.010 4.836 -2.231 1.368 H211 Q5Z 38 Q5Z H221 H8 H 0 0 N N N -33.311 19.960 14.345 2.549 -3.019 0.916 H221 Q5Z 39 Q5Z H243 H9 H 0 0 N N N -31.097 20.808 16.629 -0.077 1.162 -0.575 H243 Q5Z 40 Q5Z H242 H10 H 0 0 N N N -32.126 19.991 15.405 -1.163 0.795 0.786 H242 Q5Z 41 Q5Z H241 H11 H 0 0 N N N -30.337 19.894 15.282 0.585 0.494 0.937 H241 Q5Z 42 Q5Z H281 H12 H 0 0 N N N -24.608 23.960 16.940 -3.343 4.094 -2.554 H281 Q5Z 43 Q5Z H282 H13 H 0 0 N N N -25.813 24.285 15.647 -2.232 3.137 -1.545 H282 Q5Z 44 Q5Z H283 H14 H 0 0 N N N -26.342 23.575 17.210 -3.016 2.392 -2.958 H283 Q5Z 45 Q5Z H011 H15 H 0 0 N N N -27.698 16.690 13.052 -6.803 -2.189 2.698 H011 Q5Z 46 Q5Z H013 H16 H 0 0 N N N -28.786 17.581 14.170 -5.828 -2.707 1.301 H013 Q5Z 47 Q5Z H012 H17 H 0 0 N N N -28.522 18.187 12.500 -5.037 -1.963 2.712 H012 Q5Z 48 Q5Z H041 H18 H 0 0 N N N -29.259 19.893 13.487 -3.897 -1.985 0.959 H041 Q5Z 49 Q5Z H071 H19 H 0 0 N N N -29.094 23.934 13.168 -2.855 -3.086 -1.278 H071 Q5Z 50 Q5Z H091 H20 H 0 0 N N N -33.218 24.162 13.423 1.248 -3.692 -1.186 H091 Q5Z 51 Q5Z H121 H21 H 0 0 N N N -34.390 23.940 15.392 1.778 0.554 -1.319 H121 Q5Z 52 Q5Z H161 H22 H 0 0 N N N -37.468 20.970 18.149 5.376 2.132 0.744 H161 Q5Z 53 Q5Z H2 H23 H 0 1 N N N -38.142 22.342 17.206 5.443 1.248 2.289 H2 Q5Z 54 Q5Z H192 H24 H 0 0 N N N -39.898 18.363 15.462 8.684 0.103 0.137 H192 Q5Z 55 Q5Z H191 H25 H 0 0 N N N -39.331 18.154 17.154 8.661 0.988 -1.407 H191 Q5Z 56 Q5Z H251 H26 H 0 0 N N N -27.754 23.386 15.443 -2.226 1.046 -1.567 H251 Q5Z 57 Q5Z H312 H27 H 0 0 N N N -23.105 19.453 14.400 -6.093 2.140 2.326 H312 Q5Z 58 Q5Z H313 H28 H 0 0 N N N -24.344 19.768 13.139 -5.401 3.398 1.273 H313 Q5Z 59 Q5Z H311 H29 H 0 0 N N N -23.773 21.107 14.190 -7.166 3.261 1.453 H311 Q5Z 60 Q5Z H3 H30 H 0 1 N N N -40.386 20.395 15.870 8.935 2.519 0.381 H3 Q5Z 61 # # 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 Q5Z N08 C07 DOUB Y N 1 Q5Z N08 C09 SING Y N 2 Q5Z C01 O02 SING N N 3 Q5Z C07 C06 SING Y N 4 Q5Z C09 C10 DOUB Y N 5 Q5Z O02 C03 SING N N 6 Q5Z C04 C03 DOUB Y N 7 Q5Z C04 C05 SING Y N 8 Q5Z C31 O30 SING N N 9 Q5Z C03 C29 SING Y N 10 Q5Z C06 C05 SING N N 11 Q5Z C06 C23 DOUB Y N 12 Q5Z C10 C23 SING Y N 13 Q5Z C10 C11 SING N N 14 Q5Z C05 C25 DOUB Y N 15 Q5Z C23 C24 SING N N 16 Q5Z C22 C11 DOUB Y N 17 Q5Z C22 C21 SING Y N 18 Q5Z C11 C12 SING Y N 19 Q5Z C29 O30 SING N N 20 Q5Z C29 C26 DOUB Y N 21 Q5Z C21 C14 DOUB Y N 22 Q5Z C25 C26 SING Y N 23 Q5Z C26 O27 SING N N 24 Q5Z C12 C13 DOUB Y N 25 Q5Z C14 C13 SING Y N 26 Q5Z C14 C15 SING N N 27 Q5Z C20 C15 SING N N 28 Q5Z C20 C19 SING N N 29 Q5Z O27 C28 SING N N 30 Q5Z C15 C16 SING N N 31 Q5Z C19 N18 SING N N 32 Q5Z N18 C17 SING N N 33 Q5Z C16 C17 SING N N 34 Q5Z C13 H131 SING N N 35 Q5Z C15 H1 SING N N 36 Q5Z C17 H171 SING N N 37 Q5Z C17 H172 SING N N 38 Q5Z C20 H202 SING N N 39 Q5Z C20 H201 SING N N 40 Q5Z C21 H211 SING N N 41 Q5Z C22 H221 SING N N 42 Q5Z C24 H243 SING N N 43 Q5Z C24 H242 SING N N 44 Q5Z C24 H241 SING N N 45 Q5Z C28 H281 SING N N 46 Q5Z C28 H282 SING N N 47 Q5Z C28 H283 SING N N 48 Q5Z C01 H011 SING N N 49 Q5Z C01 H013 SING N N 50 Q5Z C01 H012 SING N N 51 Q5Z C04 H041 SING N N 52 Q5Z C07 H071 SING N N 53 Q5Z C09 H091 SING N N 54 Q5Z C12 H121 SING N N 55 Q5Z C16 H161 SING N N 56 Q5Z C16 H2 SING N N 57 Q5Z C19 H192 SING N N 58 Q5Z C19 H191 SING N N 59 Q5Z C25 H251 SING N N 60 Q5Z C31 H312 SING N N 61 Q5Z C31 H313 SING N N 62 Q5Z C31 H311 SING N N 63 Q5Z N18 H3 SING N N 64 # # 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 Q5Z InChI InChI 1.03 "InChI=1S/C26H30N2O3/c1-17-22(20-7-5-18(6-8-20)19-9-11-27-12-10-19)15-28-16-23(17)21-13-24(29-2)26(31-4)25(14-21)30-3/h5-8,13-16,19,27H,9-12H2,1-4H3" Q5Z InChIKey InChI 1.03 WGZBSMWSGOJXPI-UHFFFAOYSA-N Q5Z SMILES_CANONICAL CACTVS 3.385 "COc1cc(cc(OC)c1OC)c2cncc(c2C)c3ccc(cc3)C4CCNCC4" Q5Z SMILES CACTVS 3.385 "COc1cc(cc(OC)c1OC)c2cncc(c2C)c3ccc(cc3)C4CCNCC4" Q5Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cncc1c2cc(c(c(c2)OC)OC)OC)c3ccc(cc3)C4CCNCC4" Q5Z SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(cncc1c2cc(c(c(c2)OC)OC)OC)c3ccc(cc3)C4CCNCC4" # _pdbx_chem_comp_identifier.comp_id Q5Z _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "4-methyl-3-(4-piperidin-4-ylphenyl)-5-(3,4,5-trimethoxyphenyl)pyridine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Q5Z "Create component" 2020-05-19 PDBE Q5Z "Initial release" 2020-05-27 RCSB ##