data_Z7D # _chem_comp.id Z7D _chem_comp.name "1-(benzyloxy)-4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}benzene" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H23 F O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-24 _chem_comp.pdbx_modified_date 2020-04-24 _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 410.501 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z7D _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 6W9I _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 Z7D C1 C1 C 0 1 Y N N -7.758 23.410 16.756 0.916 -0.269 1.446 C1 Z7D 1 Z7D C2 C2 C 0 1 Y N N -8.763 22.761 16.062 1.776 -0.619 0.415 C2 Z7D 2 Z7D C3 C3 C 0 1 Y N N -8.690 22.658 14.679 1.282 -1.273 -0.704 C3 Z7D 3 Z7D C4 C4 C 0 1 Y N N -7.615 23.212 14.002 -0.064 -1.573 -0.790 C4 Z7D 4 Z7D C5 C5 C 0 1 Y N N -6.598 23.879 14.678 -0.919 -1.222 0.238 C5 Z7D 5 Z7D C6 C6 C 0 1 Y N N -6.690 23.961 16.070 -0.428 -0.576 1.358 C6 Z7D 6 Z7D O7 O1 O 0 1 N N N -9.835 22.240 16.755 3.099 -0.322 0.502 O7 Z7D 7 Z7D C8 C7 C 0 1 N N N -5.441 24.517 13.911 -2.386 -1.550 0.142 C8 Z7D 8 Z7D S9 S1 S 0 1 N N N -6.106 25.950 12.979 -3.194 -0.441 -1.045 S9 Z7D 9 Z7D C10 C8 C 0 1 Y N N -7.098 26.849 14.133 -2.788 1.178 -0.480 C10 Z7D 10 Z7D C11 C9 C 0 1 Y N N -6.503 27.788 14.964 -3.585 1.801 0.461 C11 Z7D 11 Z7D C12 C10 C 0 1 Y N N -7.271 28.438 15.916 -3.268 3.070 0.906 C12 Z7D 12 Z7D C13 C11 C 0 1 Y N N -8.604 28.129 16.001 -2.150 3.718 0.407 C13 Z7D 13 Z7D C14 C12 C 0 1 Y N N -9.218 27.219 15.180 -1.352 3.093 -0.535 C14 Z7D 14 Z7D C15 C13 C 0 1 Y N N -8.452 26.568 14.229 -1.668 1.821 -0.974 C15 Z7D 15 Z7D O16 O2 O 0 1 N N N -6.966 25.431 11.951 -2.570 -0.534 -2.319 O16 Z7D 16 Z7D O17 O3 O 0 1 N N N -4.997 26.779 12.599 -4.607 -0.514 -0.914 O17 Z7D 17 Z7D F18 F1 F 0 1 N N N -9.346 28.740 16.956 -1.839 4.959 0.841 F18 Z7D 18 Z7D C19 C14 C 0 1 N N N -4.275 25.041 14.782 -2.571 -3.014 -0.295 C19 Z7D 19 Z7D C20 C15 C 0 1 N N N -3.501 23.774 15.131 -3.341 -3.719 0.841 C20 Z7D 20 Z7D C21 C16 C 0 1 N N N -3.688 22.831 13.911 -4.084 -2.569 1.567 C21 Z7D 21 Z7D C22 C17 C 0 1 N N N -4.712 23.517 12.985 -3.050 -1.417 1.528 C22 Z7D 22 Z7D C23 C18 C 0 1 N N N -10.803 21.396 16.089 3.925 -0.713 -0.596 C23 Z7D 23 Z7D C24 C19 C 0 1 Y N N -11.751 22.246 15.274 5.350 -0.305 -0.324 C24 Z7D 24 Z7D C25 C20 C 0 1 Y N N -12.274 21.758 14.083 5.799 0.941 -0.722 C25 Z7D 25 Z7D C26 C21 C 0 1 Y N N -13.139 22.527 13.319 7.105 1.318 -0.467 C26 Z7D 26 Z7D C27 C22 C 0 1 Y N N -13.493 23.789 13.736 7.960 0.450 0.185 C27 Z7D 27 Z7D C28 C23 C 0 1 Y N N -12.982 24.286 14.918 7.510 -0.795 0.583 C28 Z7D 28 Z7D C29 C24 C 0 1 Y N N -12.117 23.520 15.682 6.205 -1.173 0.328 C29 Z7D 29 Z7D H1 H1 H 0 1 N N N -7.807 23.487 17.832 1.298 0.240 2.319 H1 Z7D 30 Z7D H3 H2 H 0 1 N N N -9.469 22.147 14.132 1.949 -1.546 -1.508 H3 Z7D 31 Z7D H4 H3 H 0 1 N N N -7.566 23.124 12.927 -0.449 -2.078 -1.664 H4 Z7D 32 Z7D H6 H4 H 0 1 N N N -5.911 24.465 16.622 -1.098 -0.303 2.160 H6 Z7D 33 Z7D H11 H5 H 0 1 N N N -5.450 28.010 14.869 -4.457 1.296 0.850 H11 Z7D 34 Z7D H12 H6 H 0 1 N N N -6.830 29.171 16.576 -3.891 3.557 1.641 H12 Z7D 35 Z7D H14 H7 H 0 1 N N N -10.274 27.015 15.273 -0.480 3.597 -0.925 H14 Z7D 36 Z7D H15 H8 H 0 1 N N N -8.906 25.846 13.566 -1.043 1.332 -1.707 H15 Z7D 37 Z7D H191 H9 H 0 0 N N N -3.646 25.744 14.217 -3.147 -3.058 -1.219 H191 Z7D 38 Z7D H192 H10 H 0 0 N N N -4.652 25.535 15.690 -1.600 -3.487 -0.437 H192 Z7D 39 Z7D H202 H11 H 0 0 N N N -3.909 23.312 16.042 -4.054 -4.435 0.432 H202 Z7D 40 Z7D H201 H12 H 0 0 N N N -2.436 24.002 15.282 -2.649 -4.217 1.520 H201 Z7D 41 Z7D H212 H13 H 0 0 N N N -4.068 21.853 14.241 -4.990 -2.294 1.028 H212 Z7D 42 Z7D H211 H14 H 0 0 N N N -2.731 22.694 13.385 -4.317 -2.848 2.594 H211 Z7D 43 Z7D H221 H15 H 0 0 N N N -5.418 22.782 12.570 -2.310 -1.541 2.319 H221 Z7D 44 Z7D H222 H16 H 0 0 N N N -4.205 24.043 12.163 -3.550 -0.453 1.620 H222 Z7D 45 Z7D H232 H17 H 0 0 N N N -11.374 20.832 16.841 3.875 -1.795 -0.722 H232 Z7D 46 Z7D H231 H18 H 0 0 N N N -10.279 20.694 15.424 3.574 -0.226 -1.506 H231 Z7D 47 Z7D H25 H19 H 0 1 N N N -12.004 20.768 13.748 5.131 1.619 -1.232 H25 Z7D 48 Z7D H26 H20 H 0 1 N N N -13.536 22.134 12.394 7.456 2.290 -0.779 H26 Z7D 49 Z7D H27 H21 H 0 1 N N N -14.167 24.388 13.142 8.980 0.744 0.383 H27 Z7D 50 Z7D H28 H22 H 0 1 N N N -13.258 25.276 15.249 8.179 -1.473 1.093 H28 Z7D 51 Z7D H29 H23 H 0 1 N N N -11.723 23.919 16.605 5.852 -2.144 0.643 H29 Z7D 52 # # 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 Z7D O16 S9 DOUB N N 1 Z7D O17 S9 DOUB N N 2 Z7D S9 C8 SING N N 3 Z7D S9 C10 SING N N 4 Z7D C22 C8 SING N N 5 Z7D C22 C21 SING N N 6 Z7D C26 C27 DOUB Y N 7 Z7D C26 C25 SING Y N 8 Z7D C27 C28 SING Y N 9 Z7D C8 C5 SING N N 10 Z7D C8 C19 SING N N 11 Z7D C21 C20 SING N N 12 Z7D C4 C5 DOUB Y N 13 Z7D C4 C3 SING Y N 14 Z7D C25 C24 DOUB Y N 15 Z7D C10 C15 DOUB Y N 16 Z7D C10 C11 SING Y N 17 Z7D C15 C14 SING Y N 18 Z7D C5 C6 SING Y N 19 Z7D C3 C2 DOUB Y N 20 Z7D C19 C20 SING N N 21 Z7D C28 C29 DOUB Y N 22 Z7D C11 C12 DOUB Y N 23 Z7D C14 C13 DOUB Y N 24 Z7D C24 C29 SING Y N 25 Z7D C24 C23 SING N N 26 Z7D C12 C13 SING Y N 27 Z7D C13 F18 SING N N 28 Z7D C2 O7 SING N N 29 Z7D C2 C1 SING Y N 30 Z7D C6 C1 DOUB Y N 31 Z7D C23 O7 SING N N 32 Z7D C1 H1 SING N N 33 Z7D C3 H3 SING N N 34 Z7D C4 H4 SING N N 35 Z7D C6 H6 SING N N 36 Z7D C11 H11 SING N N 37 Z7D C12 H12 SING N N 38 Z7D C14 H14 SING N N 39 Z7D C15 H15 SING N N 40 Z7D C19 H191 SING N N 41 Z7D C19 H192 SING N N 42 Z7D C20 H202 SING N N 43 Z7D C20 H201 SING N N 44 Z7D C21 H212 SING N N 45 Z7D C21 H211 SING N N 46 Z7D C22 H221 SING N N 47 Z7D C22 H222 SING N N 48 Z7D C23 H232 SING N N 49 Z7D C23 H231 SING N N 50 Z7D C25 H25 SING N N 51 Z7D C26 H26 SING N N 52 Z7D C27 H27 SING N N 53 Z7D C28 H28 SING N N 54 Z7D C29 H29 SING N N 55 # # 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 Z7D SMILES ACDLabs 12.01 "c2c(OCc1ccccc1)ccc(c2)C3(CCCC3)S(c4ccc(cc4)F)(=O)=O" Z7D InChI InChI 1.03 "InChI=1S/C24H23FO3S/c25-21-10-14-23(15-11-21)29(26,27)24(16-4-5-17-24)20-8-12-22(13-9-20)28-18-19-6-2-1-3-7-19/h1-3,6-15H,4-5,16-18H2" Z7D InChIKey InChI 1.03 IXMWLTXJOWOLAW-UHFFFAOYSA-N Z7D SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(cc1)[S](=O)(=O)C2(CCCC2)c3ccc(OCc4ccccc4)cc3" Z7D SMILES CACTVS 3.385 "Fc1ccc(cc1)[S](=O)(=O)C2(CCCC2)c3ccc(OCc4ccccc4)cc3" Z7D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COc2ccc(cc2)C3(CCCC3)S(=O)(=O)c4ccc(cc4)F" Z7D SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COc2ccc(cc2)C3(CCCC3)S(=O)(=O)c4ccc(cc4)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 Z7D "SYSTEMATIC NAME" ACDLabs 12.01 "1-(benzyloxy)-4-{1-[(4-fluorophenyl)sulfonyl]cyclopentyl}benzene" Z7D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[1-(4-fluorophenyl)sulfonylcyclopentyl]-4-phenylmethoxy-benzene" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Z7D "Create component" 2020-03-24 RCSB Z7D "Initial release" 2020-04-29 RCSB ##