data_9S6 # _chem_comp.id 9S6 _chem_comp.name "3-[(~{E})-5-oxidanyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H36 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-05 _chem_comp.pdbx_modified_date 2019-04-05 _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 456.619 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9S6 _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 6A6K _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 9S6 C12 C1 C 0 1 Y N N 119.080 -1.167 115.196 0.011 0.891 -1.086 C12 9S6 1 9S6 C13 C2 C 0 1 Y N N 117.885 -1.826 115.110 -0.600 0.450 0.089 C13 9S6 2 9S6 C14 C3 C 0 1 Y N N 117.145 -1.544 113.920 0.178 0.158 1.211 C14 9S6 3 9S6 C17 C4 C 0 1 Y N N 116.727 -4.086 115.511 -2.947 1.477 0.018 C17 9S6 4 9S6 C18 C5 C 0 1 Y N N 117.415 -4.930 114.633 -3.694 1.916 1.110 C18 9S6 5 9S6 C22 C6 C 0 1 Y N N 115.398 -4.310 115.795 -3.025 2.163 -1.196 C22 9S6 6 9S6 C24 C7 C 0 1 N N N 117.455 -2.504 117.455 -2.614 -0.939 0.314 C24 9S6 7 9S6 C25 C8 C 0 1 N N N 116.911 -3.490 118.533 -4.109 -1.117 0.250 C25 9S6 8 9S6 C26 C9 C 0 1 N N N 115.745 -2.800 119.247 -4.515 -1.509 -1.172 C26 9S6 9 9S6 C27 C10 C 0 1 N N N 115.688 -3.261 120.706 -6.014 -1.809 -1.210 C27 9S6 10 9S6 C29 C11 C 0 1 Y N N 118.055 -1.188 118.063 -1.744 -2.099 0.560 C29 9S6 11 9S6 C30 C12 C 0 1 Y N N 117.472 0.061 117.789 -1.808 -2.779 1.781 C30 9S6 12 9S6 C31 C13 C 0 1 Y N N 117.987 1.242 118.345 -0.989 -3.866 2.004 C31 9S6 13 9S6 C32 C14 C 0 1 Y N N 119.075 1.182 119.202 -0.107 -4.285 1.024 C32 9S6 14 9S6 C34 C15 C 0 1 Y N N 119.126 -1.241 118.938 -0.854 -2.533 -0.428 C34 9S6 15 9S6 C01 C16 C 0 1 N N N 120.554 4.786 109.753 8.270 -0.780 -1.083 C01 9S6 16 9S6 C02 C17 C 0 1 N N N 121.105 3.382 109.279 7.698 0.152 -0.013 C02 9S6 17 9S6 C03 C18 C 0 1 N N N 120.891 3.066 107.761 8.042 1.601 -0.361 C03 9S6 18 9S6 C05 C19 C 0 1 N N N 121.282 2.453 111.312 5.665 0.787 1.141 C05 9S6 19 9S6 C06 C20 C 0 1 N N N 120.912 1.245 112.183 4.157 0.535 1.215 C06 9S6 20 9S6 C08 C21 C 0 1 N N N 119.052 0.837 110.808 4.112 0.103 -1.166 C08 9S6 21 9S6 C09 C22 C 0 1 N N N 119.348 2.162 110.111 5.620 0.355 -1.240 C09 9S6 22 9S6 C10 C23 C 0 1 Y N N 118.926 -0.006 113.203 2.153 0.746 -0.016 C10 9S6 23 9S6 C11 C24 C 0 1 Y N N 119.712 -0.257 114.376 1.380 1.037 -1.135 C11 9S6 24 9S6 C15 C25 C 0 1 Y N N 117.642 -0.627 112.946 1.547 0.307 1.156 C15 9S6 25 9S6 C16 C26 C 0 1 N N N 117.372 -2.799 116.142 -2.070 0.292 0.146 C16 9S6 26 9S6 C19 C27 C 0 1 Y N N 116.750 -6.031 114.089 -4.508 3.029 0.985 C19 9S6 27 9S6 C20 C28 C 0 1 Y N N 115.410 -6.270 114.402 -4.579 3.705 -0.226 C20 9S6 28 9S6 C21 C29 C 0 1 Y N N 114.730 -5.413 115.254 -3.839 3.271 -1.310 C21 9S6 29 9S6 C33 C30 C 0 1 Y N N 119.641 -0.062 119.498 -0.038 -3.618 -0.187 C33 9S6 30 9S6 N04 N1 N 0 1 N N N 120.708 2.386 110.058 6.238 -0.005 0.043 N04 9S6 31 9S6 N07 N2 N 0 1 N N N 119.485 0.951 112.189 3.539 0.895 -0.069 N07 9S6 32 9S6 O23 O1 O 0 1 N N N 117.389 -6.924 113.234 -5.238 3.460 2.047 O23 9S6 33 9S6 O28 O2 O 0 1 N N N 114.908 -4.431 120.681 -6.394 -2.174 -2.538 O28 9S6 34 9S6 H121 H1 H 0 0 N N N 119.642 -1.408 116.086 -0.588 1.113 -1.957 H121 9S6 35 9S6 H141 H2 H 0 0 N N N 116.196 -2.032 113.756 -0.292 -0.183 2.122 H141 9S6 36 9S6 H181 H3 H 0 0 N N N 118.446 -4.733 114.379 -3.638 1.389 2.051 H181 9S6 37 9S6 H221 H4 H 0 0 N N N 114.867 -3.627 116.442 -2.447 1.827 -2.044 H221 9S6 38 9S6 H252 H5 H 0 0 N N N 116.561 -4.415 118.052 -4.411 -1.902 0.943 H252 9S6 39 9S6 H251 H6 H 0 0 N N N 117.704 -3.730 119.256 -4.598 -0.183 0.523 H251 9S6 40 9S6 H261 H7 H 0 0 N N N 115.889 -1.710 119.213 -4.291 -0.688 -1.853 H261 9S6 41 9S6 H262 H8 H 0 0 N N N 114.802 -3.061 118.744 -3.959 -2.395 -1.478 H262 9S6 42 9S6 H272 H9 H 0 0 N N N 116.698 -3.476 121.084 -6.238 -2.630 -0.529 H272 9S6 43 9S6 H271 H10 H 0 0 N N N 115.216 -2.494 121.337 -6.570 -0.922 -0.905 H271 9S6 44 9S6 H301 H11 H 0 0 N N N 116.612 0.113 117.138 -2.495 -2.453 2.548 H301 9S6 45 9S6 H311 H12 H 0 0 N N N 117.537 2.194 118.106 -1.037 -4.391 2.947 H311 9S6 46 9S6 H321 H13 H 0 0 N N N 119.480 2.084 119.635 0.531 -5.137 1.204 H321 9S6 47 9S6 H341 H14 H 0 0 N N N 119.567 -2.194 119.191 -0.803 -2.016 -1.375 H341 9S6 48 9S6 H013 H15 H 0 0 N N N 120.751 4.914 110.828 7.840 -0.527 -2.052 H013 9S6 49 9S6 H011 H16 H 0 0 N N N 121.057 5.586 109.190 9.353 -0.664 -1.124 H011 9S6 50 9S6 H012 H17 H 0 0 N N N 119.470 4.835 109.570 8.025 -1.812 -0.834 H012 9S6 51 9S6 H021 H18 H 0 0 N N N 122.196 3.466 109.391 8.127 -0.101 0.957 H021 9S6 52 9S6 H032 H19 H 0 0 N N N 121.306 2.074 107.531 7.612 1.854 -1.330 H032 9S6 53 9S6 H031 H20 H 0 0 N N N 119.815 3.076 107.533 7.634 2.265 0.401 H031 9S6 54 9S6 H033 H21 H 0 0 N N N 121.402 3.827 107.153 9.125 1.717 -0.403 H033 9S6 55 9S6 H051 H22 H 0 0 N N N 120.936 3.370 111.812 5.848 1.846 0.959 H051 9S6 56 9S6 H052 H23 H 0 0 N N N 122.376 2.487 111.200 6.129 0.493 2.082 H052 9S6 57 9S6 H061 H24 H 0 0 N N N 121.448 0.363 111.802 3.974 -0.519 1.423 H061 9S6 58 9S6 H062 H25 H 0 0 N N N 121.230 1.449 113.216 3.725 1.143 2.010 H062 9S6 59 9S6 H081 H26 H 0 0 N N N 117.973 0.629 110.771 3.648 0.396 -2.108 H081 9S6 60 9S6 H082 H27 H 0 0 N N N 119.600 0.023 110.311 3.929 -0.956 -0.985 H082 9S6 61 9S6 H092 H28 H 0 0 N N N 118.946 2.131 109.088 6.052 -0.253 -2.035 H092 9S6 62 9S6 H091 H29 H 0 0 N N N 118.868 2.980 110.669 5.803 1.409 -1.449 H091 9S6 63 9S6 H111 H30 H 0 0 N N N 120.666 0.203 114.587 1.854 1.379 -2.044 H111 9S6 64 9S6 H151 H31 H 0 0 N N N 117.082 -0.404 112.050 2.149 0.081 2.023 H151 9S6 65 9S6 H201 H32 H 0 0 N N N 114.902 -7.124 113.979 -5.216 4.572 -0.321 H201 9S6 66 9S6 H211 H33 H 0 0 N N N 113.694 -5.596 115.498 -3.898 3.801 -2.249 H211 9S6 67 9S6 H331 H34 H 0 0 N N N 120.487 -0.116 120.167 0.654 -3.951 -0.947 H331 9S6 68 9S6 H231 H36 H 0 0 N N N 116.778 -7.602 112.970 -4.779 4.103 2.605 H231 9S6 69 9S6 H281 H37 H 0 0 N N N 114.828 -4.778 121.562 -7.334 -2.379 -2.637 H281 9S6 70 # # 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 9S6 C12 C13 DOUB Y N 1 9S6 C12 C11 SING Y N 2 9S6 C13 C14 SING Y N 3 9S6 C13 C16 SING N N 4 9S6 C14 C15 DOUB Y N 5 9S6 C17 C18 DOUB Y N 6 9S6 C17 C22 SING Y N 7 9S6 C17 C16 SING N N 8 9S6 C18 C19 SING Y N 9 9S6 C22 C21 DOUB Y N 10 9S6 C24 C25 SING N N 11 9S6 C24 C29 SING N N 12 9S6 C24 C16 DOUB N E 13 9S6 C25 C26 SING N N 14 9S6 C26 C27 SING N N 15 9S6 C27 O28 SING N N 16 9S6 C29 C30 DOUB Y N 17 9S6 C29 C34 SING Y N 18 9S6 C30 C31 SING Y N 19 9S6 C31 C32 DOUB Y N 20 9S6 C32 C33 SING Y N 21 9S6 C34 C33 DOUB Y N 22 9S6 C01 C02 SING N N 23 9S6 C02 C03 SING N N 24 9S6 C02 N04 SING N N 25 9S6 C05 C06 SING N N 26 9S6 C05 N04 SING N N 27 9S6 C06 N07 SING N N 28 9S6 C08 C09 SING N N 29 9S6 C08 N07 SING N N 30 9S6 C09 N04 SING N N 31 9S6 C10 C11 DOUB Y N 32 9S6 C10 C15 SING Y N 33 9S6 C10 N07 SING N N 34 9S6 C19 C20 DOUB Y N 35 9S6 C19 O23 SING N N 36 9S6 C20 C21 SING Y N 37 9S6 C12 H121 SING N N 38 9S6 C14 H141 SING N N 39 9S6 C18 H181 SING N N 40 9S6 C22 H221 SING N N 41 9S6 C25 H252 SING N N 42 9S6 C25 H251 SING N N 43 9S6 C26 H261 SING N N 44 9S6 C26 H262 SING N N 45 9S6 C27 H272 SING N N 46 9S6 C27 H271 SING N N 47 9S6 C30 H301 SING N N 48 9S6 C31 H311 SING N N 49 9S6 C32 H321 SING N N 50 9S6 C34 H341 SING N N 51 9S6 C01 H013 SING N N 52 9S6 C01 H011 SING N N 53 9S6 C01 H012 SING N N 54 9S6 C02 H021 SING N N 55 9S6 C03 H032 SING N N 56 9S6 C03 H031 SING N N 57 9S6 C03 H033 SING N N 58 9S6 C05 H051 SING N N 59 9S6 C05 H052 SING N N 60 9S6 C06 H061 SING N N 61 9S6 C06 H062 SING N N 62 9S6 C08 H081 SING N N 63 9S6 C08 H082 SING N N 64 9S6 C09 H092 SING N N 65 9S6 C09 H091 SING N N 66 9S6 C11 H111 SING N N 67 9S6 C15 H151 SING N N 68 9S6 C20 H201 SING N N 69 9S6 C21 H211 SING N N 70 9S6 C33 H331 SING N N 71 9S6 O23 H231 SING N N 72 9S6 O28 H281 SING N N 73 # # 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 9S6 InChI InChI 1.03 "InChI=1S/C30H36N2O2/c1-23(2)31-17-19-32(20-18-31)27-15-13-25(14-16-27)30(26-10-6-11-28(34)22-26)29(12-7-21-33)24-8-4-3-5-9-24/h3-6,8-11,13-16,22-23,33-34H,7,12,17-21H2,1-2H3/b30-29+" 9S6 InChIKey InChI 1.03 MVDJTCFLEZIJEJ-QVIHXGFCSA-N 9S6 SMILES_CANONICAL CACTVS 3.385 "CC(C)N1CCN(CC1)c2ccc(cc2)/C(c3cccc(O)c3)=C(/CCCO)c4ccccc4" 9S6 SMILES CACTVS 3.385 "CC(C)N1CCN(CC1)c2ccc(cc2)C(c3cccc(O)c3)=C(CCCO)c4ccccc4" 9S6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)N1CCN(CC1)c2ccc(cc2)/C(=C(/CCCO)\c3ccccc3)/c4cccc(c4)O" 9S6 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)N1CCN(CC1)c2ccc(cc2)C(=C(CCCO)c3ccccc3)c4cccc(c4)O" # _pdbx_chem_comp_identifier.comp_id 9S6 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "3-[(~{E})-5-oxidanyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9S6 "Create component" 2018-07-05 RCSB 9S6 "Modify formula" 2018-08-18 RCSB 9S6 "Initial release" 2019-04-10 RCSB ##