data_SUZ # _chem_comp.id SUZ _chem_comp.name "[(1Z)-5-fluoro-2-methyl-1-{4-[methylsulfinyl]benzylidene}-1H-inden-3-yl]acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAD _chem_comp.formula "C20 H17 F O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms SULINDAC _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-11-18 _chem_comp.pdbx_modified_date 2020-06-17 _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 356.411 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SUZ _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 2KAW _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 SUZ C20 C20 C 0 1 Y N N 3.242 -3.753 -8.555 -2.918 0.227 0.955 C20 SUZ 1 SUZ C19 C19 C 0 1 Y N N 2.168 -2.874 -8.596 -1.646 0.710 0.733 C19 SUZ 2 SUZ C5 C5 C 0 1 Y N N 1.108 -3.072 -9.540 -1.418 1.615 -0.311 C5 SUZ 3 SUZ C6 C6 C 0 1 N N N -0.243 -2.439 -9.267 -0.067 2.135 -0.555 C6 SUZ 4 SUZ C7 C7 C 0 1 N N N -1.092 -2.798 -8.122 1.003 1.289 -0.536 C7 SUZ 5 SUZ C18 C18 C 0 1 Y N N -0.709 -3.866 -7.068 0.961 -0.188 -0.512 C18 SUZ 6 SUZ C17 C17 C 0 1 Y N N 0.339 -4.799 -6.902 -0.076 -1.114 -0.504 C17 SUZ 7 SUZ C16 C16 C 0 1 Y N N 0.339 -5.594 -5.808 0.208 -2.464 -0.481 C16 SUZ 8 SUZ C15 C15 C 0 1 Y N N -0.677 -5.508 -4.848 1.525 -2.905 -0.467 C15 SUZ 9 SUZ F F F 0 1 N N N -0.643 -6.315 -3.777 1.787 -4.230 -0.444 F SUZ 10 SUZ C14 C14 C 0 1 Y N N -1.716 -4.603 -4.996 2.569 -2.001 -0.475 C14 SUZ 11 SUZ C13 C13 C 0 1 Y N N -1.723 -3.795 -6.098 2.301 -0.630 -0.498 C13 SUZ 12 SUZ C10 C10 C 0 1 N N N -2.707 -2.714 -6.540 3.170 0.550 -0.512 C10 SUZ 13 SUZ C11 C11 C 0 1 N N N -3.885 -2.326 -5.587 4.676 0.517 -0.503 C11 SUZ 14 SUZ C12 C12 C 0 1 N N N -5.250 -2.451 -6.257 5.168 0.405 0.917 C12 SUZ 15 SUZ O3 O3 O 0 1 N N N -5.508 -1.702 -7.317 4.376 0.357 1.829 O3 SUZ 16 SUZ O2 O2 O 0 1 N N N -6.126 -3.214 -5.822 6.485 0.358 1.170 O2 SUZ 17 SUZ C8 C8 C 0 1 N N N -2.363 -2.131 -7.711 2.422 1.669 -0.540 C8 SUZ 18 SUZ C9 C9 C 0 1 N N N -3.102 -1.060 -8.416 2.953 3.079 -0.567 C9 SUZ 19 SUZ C4 C4 C 0 1 Y N N 1.170 -4.155 -10.401 -2.486 2.021 -1.121 C4 SUZ 20 SUZ C3 C3 C 0 1 Y N N 2.269 -5.056 -10.359 -3.751 1.527 -0.886 C3 SUZ 21 SUZ C2 C2 C 0 1 Y N N 3.298 -4.857 -9.450 -3.967 0.629 0.146 C2 SUZ 22 SUZ S S S 0 1 N N N 4.661 -5.937 -9.370 -5.588 0.004 0.438 S SUZ 23 SUZ O1 O1 O 0 1 N N N 4.299 -7.251 -8.925 -5.543 -0.374 1.807 O1 SUZ 24 SUZ C1 C1 C 0 1 N N N 5.675 -5.182 -8.133 -5.645 -1.484 -0.598 C1 SUZ 25 SUZ H20 H20 H 0 1 N N N 4.037 -3.598 -7.841 -3.096 -0.471 1.760 H20 SUZ 26 SUZ H19 H19 H 0 1 N N N 2.131 -2.038 -7.914 -0.828 0.393 1.363 H19 SUZ 27 SUZ H6 H6 H 0 1 N N N -0.601 -1.684 -9.951 0.079 3.187 -0.750 H6 SUZ 28 SUZ H17 H17 H 0 1 N N N 1.127 -4.876 -7.637 -1.102 -0.777 -0.515 H17 SUZ 29 SUZ H16 H16 H 0 1 N N N 1.137 -6.309 -5.672 -0.598 -3.182 -0.475 H16 SUZ 30 SUZ H14 H14 H 0 1 N N N -2.502 -4.538 -4.258 3.589 -2.354 -0.464 H14 SUZ 31 SUZ H11 H11 H 0 1 N N N -3.863 -2.997 -4.716 5.024 -0.343 -1.077 H11 SUZ 32 SUZ H11A H11A H 0 0 N N N -3.747 -1.281 -5.272 5.063 1.432 -0.950 H11A SUZ 33 SUZ H9 H9 H 0 1 N N N -2.457 -0.175 -8.517 3.560 3.256 0.320 H9 SUZ 34 SUZ H9A H9A H 0 1 N N N -3.397 -1.415 -9.414 3.563 3.220 -1.459 H9A SUZ 35 SUZ H9B H9B H 0 1 N N N -4.001 -0.794 -7.841 2.119 3.781 -0.583 H9B SUZ 36 SUZ H4 H4 H 0 1 N N N 0.374 -4.317 -11.113 -2.319 2.718 -1.929 H4 SUZ 37 SUZ H3 H3 H 0 1 N N N 2.303 -5.897 -11.036 -4.576 1.839 -1.509 H3 SUZ 38 SUZ H1 H1 H 0 1 N N N 5.809 -5.879 -7.293 -4.866 -2.177 -0.282 H1 SUZ 39 SUZ H1A H1A H 0 1 N N N 6.656 -4.935 -8.564 -6.620 -1.961 -0.495 H1A SUZ 40 SUZ H1B H1B H 0 1 N N N 5.190 -4.263 -7.773 -5.485 -1.207 -1.640 H1B SUZ 41 SUZ HO2 HO2 H 0 1 N N N -6.907 -3.138 -6.357 6.753 0.286 2.096 HO2 SUZ 42 # # 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 SUZ C20 H20 SING N N 1 SUZ C19 C20 SING Y N 2 SUZ C19 H19 SING N N 3 SUZ C5 C19 DOUB Y N 4 SUZ C5 C6 SING N N 5 SUZ C6 C7 DOUB N Z 6 SUZ C7 C8 SING N N 7 SUZ C7 C18 SING N N 8 SUZ C18 C17 SING Y N 9 SUZ C18 C13 DOUB Y N 10 SUZ C17 C16 DOUB Y N 11 SUZ C16 H16 SING N N 12 SUZ C16 C15 SING Y N 13 SUZ C15 F SING N N 14 SUZ C14 C15 DOUB Y N 15 SUZ C14 H14 SING N N 16 SUZ C13 C14 SING Y N 17 SUZ C10 C13 SING N N 18 SUZ C10 C11 SING N N 19 SUZ C11 H11 SING N N 20 SUZ C11 H11A SING N N 21 SUZ C12 C11 SING N N 22 SUZ C12 O2 SING N N 23 SUZ O3 C12 DOUB N N 24 SUZ O2 HO2 SING N N 25 SUZ C8 C10 DOUB N N 26 SUZ C9 C8 SING N N 27 SUZ C9 H9B SING N N 28 SUZ C4 C5 SING Y N 29 SUZ C4 C3 DOUB Y N 30 SUZ C3 C2 SING Y N 31 SUZ C2 C20 DOUB Y N 32 SUZ C2 S SING N N 33 SUZ S O1 DOUB N N 34 SUZ S C1 SING N N 35 SUZ C1 H1 SING N N 36 SUZ C1 H1A SING N N 37 SUZ H6 C6 SING N N 38 SUZ H17 C17 SING N N 39 SUZ H9 C9 SING N N 40 SUZ H9A C9 SING N N 41 SUZ H4 C4 SING N N 42 SUZ H3 C3 SING N N 43 SUZ H1B C1 SING N N 44 # # 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 SUZ SMILES ACDLabs 12.01 "O=S(c1ccc(cc1)/C=C3\c2ccc(F)cc2C(=C3C)CC(=O)O)C" SUZ SMILES_CANONICAL CACTVS 3.370 "CC1=C(CC(O)=O)c2cc(F)ccc2\C1=C/c3ccc(cc3)[S@@](C)=O" SUZ SMILES CACTVS 3.370 "CC1=C(CC(O)=O)c2cc(F)ccc2C1=Cc3ccc(cc3)[S](C)=O" SUZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)[S@](=O)C)F)CC(=O)O" SUZ SMILES "OpenEye OEToolkits" 1.7.0 "CC1=C(c2cc(ccc2C1=Cc3ccc(cc3)S(=O)C)F)CC(=O)O" SUZ InChI InChI 1.03 "InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-/t25-/m1/s1" SUZ InChIKey InChI 1.03 MLKXDPUZXIRXEP-LQVWSKNFSA-N # # 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 SUZ "SYSTEMATIC NAME" ACDLabs 12.01 "[(1Z)-5-fluoro-2-methyl-1-{4-[methylsulfinyl]benzylidene}-1H-inden-3-yl]acetic acid" SUZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "2-[(3Z)-6-fluoro-2-methyl-3-[[4-[methylsulfinyl]phenyl]methylidene]inden-1-yl]ethanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SUZ "Create component" 2008-11-18 RCSB SUZ "Other modification" 2011-03-29 RCSB SUZ "Modify descriptor" 2011-06-04 RCSB SUZ "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SUZ _pdbx_chem_comp_synonyms.name SULINDAC _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##