data_FWJ # _chem_comp.id FWJ _chem_comp.name "2-(4-fluorophenyl)-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 F N3 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-04-23 _chem_comp.pdbx_modified_date 2019-04-26 _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 413.465 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FWJ _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 6D4W _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 FWJ C10 C1 C 0 1 N N N 120.069 1.781 -6.320 0.527 -0.050 -1.305 C10 FWJ 1 FWJ N12 N1 N 0 1 N N N 117.784 2.600 -6.208 -0.973 1.371 -0.008 N12 FWJ 2 FWJ C13 C2 C 0 1 N N N 117.325 1.354 -5.641 -0.107 1.428 1.178 C13 FWJ 3 FWJ C20 C3 C 0 1 Y N N 114.439 3.449 -4.906 -5.544 0.677 -0.218 C20 FWJ 4 FWJ C21 C4 C 0 1 Y N N 113.387 3.297 -3.995 -6.862 0.376 -0.385 C21 FWJ 5 FWJ C24 C5 C 0 1 Y N N 114.696 5.739 -4.233 -5.133 -1.703 0.007 C24 FWJ 6 FWJ C26 C6 C 0 1 Y N N 116.446 7.244 -5.269 -2.917 -2.516 0.373 C26 FWJ 7 FWJ C28 C7 C 0 1 Y N N 120.229 -0.730 -2.431 5.638 -1.411 0.502 C28 FWJ 8 FWJ F01 F1 F 0 1 N N N 118.740 -1.344 0.799 8.996 -0.519 -0.545 F01 FWJ 9 FWJ C02 C8 C 0 1 Y N N 119.005 -1.462 -0.480 7.701 -0.401 -0.178 C02 FWJ 10 FWJ C03 C9 C 0 1 Y N N 118.350 -2.451 -1.287 7.112 0.849 -0.109 C03 FWJ 11 FWJ C04 C10 C 0 1 Y N N 118.653 -2.546 -2.658 5.790 0.969 0.277 C04 FWJ 12 FWJ C05 C11 C 0 1 Y N N 119.606 -1.673 -3.218 5.052 -0.161 0.576 C05 FWJ 13 FWJ C06 C12 C 0 1 N N N 119.974 -1.733 -4.695 3.607 -0.030 0.984 C06 FWJ 14 FWJ C07 C13 C 0 1 N N N 120.500 -0.400 -5.176 2.732 -0.090 -0.242 C07 FWJ 15 FWJ O08 O1 O 0 1 N N N 121.604 -0.097 -5.029 3.232 -0.226 -1.338 O08 FWJ 16 FWJ N09 N2 N 0 1 N N N 119.611 0.520 -5.840 1.393 0.007 -0.119 N09 FWJ 17 FWJ C11 C14 C 0 1 N N N 119.149 2.941 -5.923 -0.353 1.206 -1.330 C11 FWJ 18 FWJ C14 C15 C 0 1 N N N 118.270 0.208 -6.054 0.773 0.172 1.203 C14 FWJ 19 FWJ S15 S1 S 0 1 N N N 116.792 3.617 -7.055 -2.618 1.490 0.142 S15 FWJ 20 FWJ O16 O2 O 0 1 N N N 117.514 4.192 -8.215 -2.864 2.036 1.431 O16 FWJ 21 FWJ O17 O3 O 0 1 N N N 115.758 2.868 -7.630 -3.088 2.088 -1.058 O17 FWJ 22 FWJ C18 C16 C 0 1 Y N N 116.221 4.931 -5.994 -3.260 -0.150 0.166 C18 FWJ 23 FWJ C19 C17 C 0 1 Y N N 115.103 4.711 -5.036 -4.632 -0.375 -0.014 C19 FWJ 24 FWJ N22 N3 N 0 1 Y N N 112.985 4.349 -3.192 -7.304 -0.874 -0.356 N22 FWJ 25 FWJ C23 C18 C 0 1 Y N N 113.596 5.544 -3.282 -6.512 -1.903 -0.166 C23 FWJ 26 FWJ C25 C19 C 0 1 Y N N 115.354 7.033 -4.321 -4.245 -2.770 0.212 C25 FWJ 27 FWJ C27 C20 C 0 1 Y N N 116.861 6.200 -6.085 -2.427 -1.211 0.358 C27 FWJ 28 FWJ C29 C21 C 0 1 Y N N 119.914 -0.628 -1.025 6.963 -1.532 0.127 C29 FWJ 29 FWJ H1 H1 H 0 1 N N N 120.127 1.739 -7.418 1.141 -0.084 -2.205 H1 FWJ 30 FWJ H2 H2 H 0 1 N N N 121.071 1.971 -5.907 -0.103 -0.938 -1.256 H2 FWJ 31 FWJ H3 H3 H 0 1 N N N 117.310 1.436 -4.544 0.523 2.316 1.129 H3 FWJ 32 FWJ H4 H4 H 0 1 N N N 116.310 1.139 -6.007 -0.722 1.465 2.078 H4 FWJ 33 FWJ H5 H5 H 0 1 N N N 114.751 2.612 -5.513 -5.205 1.702 -0.245 H5 FWJ 34 FWJ H6 H6 H 0 1 N N N 112.882 2.345 -3.918 -7.567 1.178 -0.546 H6 FWJ 35 FWJ H7 H7 H 0 1 N N N 116.928 8.208 -5.335 -2.234 -3.337 0.532 H7 FWJ 36 FWJ H8 H8 H 0 1 N N N 120.957 -0.063 -2.868 5.061 -2.292 0.740 H8 FWJ 37 FWJ H9 H9 H 0 1 N N N 117.627 -3.120 -0.844 7.687 1.732 -0.347 H9 FWJ 38 FWJ H10 H10 H 0 1 N N N 118.159 -3.282 -3.275 5.330 1.944 0.332 H10 FWJ 39 FWJ H11 H11 H 0 1 N N N 119.080 -1.999 -5.278 3.344 -0.845 1.658 H11 FWJ 40 FWJ H12 H12 H 0 1 N N N 120.749 -2.500 -4.842 3.457 0.923 1.491 H12 FWJ 41 FWJ H13 H13 H 0 1 N N N 119.258 3.141 -4.847 0.260 2.078 -1.558 H13 FWJ 42 FWJ H14 H14 H 0 1 N N N 119.427 3.839 -6.493 -1.129 1.093 -2.087 H14 FWJ 43 FWJ H15 H15 H 0 1 N N N 118.123 -0.003 -7.124 1.549 0.285 1.960 H15 FWJ 44 FWJ H16 H16 H 0 1 N N N 118.018 -0.687 -5.466 0.160 -0.700 1.431 H16 FWJ 45 FWJ H17 H17 H 0 1 N N N 113.276 6.362 -2.653 -6.919 -2.904 -0.154 H17 FWJ 46 FWJ H18 H18 H 0 1 N N N 115.034 7.843 -3.682 -4.610 -3.786 0.227 H18 FWJ 47 FWJ H19 H19 H 0 1 N N N 117.668 6.350 -6.787 -1.370 -1.038 0.496 H19 FWJ 48 FWJ H20 H20 H 0 1 N N N 120.405 0.114 -0.412 7.422 -2.508 0.074 H20 FWJ 49 # # 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 FWJ O16 S15 DOUB N N 1 FWJ O17 S15 DOUB N N 2 FWJ S15 N12 SING N N 3 FWJ S15 C18 SING N N 4 FWJ C10 C11 SING N N 5 FWJ C10 N09 SING N N 6 FWJ N12 C11 SING N N 7 FWJ N12 C13 SING N N 8 FWJ C27 C18 DOUB Y N 9 FWJ C27 C26 SING Y N 10 FWJ C14 N09 SING N N 11 FWJ C14 C13 SING N N 12 FWJ C18 C19 SING Y N 13 FWJ N09 C07 SING N N 14 FWJ C26 C25 DOUB Y N 15 FWJ C07 O08 DOUB N N 16 FWJ C07 C06 SING N N 17 FWJ C19 C20 DOUB Y N 18 FWJ C19 C24 SING Y N 19 FWJ C20 C21 SING Y N 20 FWJ C06 C05 SING N N 21 FWJ C25 C24 SING Y N 22 FWJ C24 C23 DOUB Y N 23 FWJ C21 N22 DOUB Y N 24 FWJ C23 N22 SING Y N 25 FWJ C05 C04 DOUB Y N 26 FWJ C05 C28 SING Y N 27 FWJ C04 C03 SING Y N 28 FWJ C28 C29 DOUB Y N 29 FWJ C03 C02 DOUB Y N 30 FWJ C29 C02 SING Y N 31 FWJ C02 F01 SING N N 32 FWJ C10 H1 SING N N 33 FWJ C10 H2 SING N N 34 FWJ C13 H3 SING N N 35 FWJ C13 H4 SING N N 36 FWJ C20 H5 SING N N 37 FWJ C21 H6 SING N N 38 FWJ C26 H7 SING N N 39 FWJ C28 H8 SING N N 40 FWJ C03 H9 SING N N 41 FWJ C04 H10 SING N N 42 FWJ C06 H11 SING N N 43 FWJ C06 H12 SING N N 44 FWJ C11 H13 SING N N 45 FWJ C11 H14 SING N N 46 FWJ C14 H15 SING N N 47 FWJ C14 H16 SING N N 48 FWJ C23 H17 SING N N 49 FWJ C25 H18 SING N N 50 FWJ C27 H19 SING N N 51 FWJ C29 H20 SING N N 52 # # 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 FWJ SMILES ACDLabs 12.01 "C1CN(CCN1C(Cc2ccc(F)cc2)=O)S(c4c3ccncc3ccc4)(=O)=O" FWJ InChI InChI 1.03 "InChI=1S/C21H20FN3O3S/c22-18-6-4-16(5-7-18)14-21(26)24-10-12-25(13-11-24)29(27,28)20-3-1-2-17-15-23-9-8-19(17)20/h1-9,15H,10-14H2" FWJ InChIKey InChI 1.03 MVUOZWVYTYXUCV-UHFFFAOYSA-N FWJ SMILES_CANONICAL CACTVS 3.385 "Fc1ccc(CC(=O)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34)cc1" FWJ SMILES CACTVS 3.385 "Fc1ccc(CC(=O)N2CCN(CC2)[S](=O)(=O)c3cccc4cnccc34)cc1" FWJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2cnccc2c(c1)S(=O)(=O)N3CCN(CC3)C(=O)Cc4ccc(cc4)F" FWJ SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2cnccc2c(c1)S(=O)(=O)N3CCN(CC3)C(=O)Cc4ccc(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 FWJ "SYSTEMATIC NAME" ACDLabs 12.01 "2-(4-fluorophenyl)-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one" FWJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(4-fluorophenyl)-1-(4-isoquinolin-5-ylsulfonylpiperazin-1-yl)ethanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FWJ "Create component" 2018-04-23 RCSB FWJ "Initial release" 2019-05-01 RCSB ##