data_SLO # _chem_comp.id SLO _chem_comp.name "2-[(3Z)-6-fluoranyl-2-methyl-3-[(4-methylsulfonylphenyl)methylidene]inden-1-yl]ethanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H17 F O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "sulindac sulfone" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-19 _chem_comp.pdbx_modified_date 2021-03-01 _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 372.410 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SLO _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 3RX2 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 SLO F F F 0 1 N N N -5.674 11.028 15.190 -2.207 -4.235 -0.005 F SLO 1 SLO S S S 0 1 N N N -14.154 13.017 18.667 5.364 -0.261 -0.131 S SLO 2 SLO C1 C1 C 0 1 N N N -7.136 7.324 18.068 -3.398 0.563 0.569 C1 SLO 3 SLO O1 O1 O 0 1 N N N -4.847 5.617 16.047 -6.979 0.541 -0.447 O1 SLO 4 SLO C2 C2 C 0 1 N N N -9.166 8.275 18.544 -1.243 1.252 0.220 C2 SLO 5 SLO O2 O2 O 0 1 N N N -7.142 5.639 15.997 -5.036 0.533 -1.501 O2 SLO 6 SLO C3 C3 C 0 1 N N N -8.282 7.125 18.748 -2.623 1.662 0.506 C3 SLO 7 SLO O3 O3 O 0 1 N N N -14.217 13.614 19.995 5.215 -1.563 0.419 O3 SLO 8 SLO C4 C4 C 0 1 Y N N -7.233 8.608 17.368 -2.586 -0.633 0.331 C4 SLO 9 SLO O4 O4 O 0 1 N N N -13.781 13.828 17.504 5.770 -0.078 -1.480 O4 SLO 10 SLO C5 C5 C 0 1 Y N N -8.466 9.219 17.648 -1.254 -0.223 0.113 C5 SLO 11 SLO C6 C6 C 0 1 N N N -5.909 6.514 17.898 -4.878 0.563 0.850 C6 SLO 12 SLO C7 C7 C 0 1 N N N -10.387 8.397 19.081 -0.161 2.071 0.078 C7 SLO 13 SLO C8 C8 C 0 1 Y N N -6.287 9.202 16.543 -2.897 -1.995 0.288 C8 SLO 14 SLO C9 C9 C 0 1 Y N N -8.770 10.454 17.093 -0.267 -1.169 -0.140 C9 SLO 15 SLO C10 C10 C 0 1 N N N -8.676 5.971 19.603 -3.095 3.080 0.697 C10 SLO 16 SLO C11 C11 C 0 1 Y N N -11.336 9.514 18.962 1.190 1.501 0.027 C11 SLO 17 SLO C12 C12 C 0 1 Y N N -6.585 10.442 15.986 -1.903 -2.920 0.035 C12 SLO 18 SLO C13 C13 C 0 1 Y N N -7.824 11.061 16.256 -0.594 -2.509 -0.177 C13 SLO 19 SLO C14 C14 C 0 1 Y N N -12.662 9.282 18.618 2.110 1.954 -0.927 C14 SLO 20 SLO C15 C15 C 0 1 Y N N -10.868 10.794 19.236 1.569 0.505 0.936 C15 SLO 21 SLO C16 C16 C 0 1 Y N N -13.070 11.658 18.777 3.742 0.424 -0.069 C16 SLO 22 SLO C17 C17 C 0 1 N N N -6.071 5.876 16.548 -5.637 0.545 -0.452 C17 SLO 23 SLO C18 C18 C 0 1 Y N N -13.536 10.366 18.521 3.377 1.413 -0.968 C18 SLO 24 SLO C19 C19 C 0 1 Y N N -11.744 11.876 19.149 2.840 -0.025 0.880 C19 SLO 25 SLO C20 C20 C 0 1 N N N -15.730 12.282 18.283 6.342 0.791 0.977 C20 SLO 26 SLO HO1 HO1 H 0 1 N N N -4.933 5.217 15.190 -7.421 0.530 -1.307 HO1 SLO 27 SLO H6 H6 H 0 1 N N N -5.008 7.143 17.936 -5.137 -0.321 1.433 H6 SLO 28 SLO H6A H6A H 0 1 N N N -5.819 5.755 18.689 -5.142 1.459 1.411 H6A SLO 29 SLO H7 H7 H 0 1 N N N -10.719 7.563 19.682 -0.299 3.140 0.004 H7 SLO 30 SLO H8 H8 H 0 1 N N N -5.345 8.715 16.339 -3.912 -2.324 0.453 H8 SLO 31 SLO H9 H9 H 0 1 N N N -9.714 10.936 17.301 0.753 -0.855 -0.306 H9 SLO 32 SLO H10 H10 H 0 1 N N N -9.686 6.140 20.005 -3.022 3.349 1.751 H10 SLO 33 SLO H10A H10A H 0 0 N N N -8.670 5.050 19.001 -2.473 3.753 0.107 H10A SLO 34 SLO H10B H10B H 0 0 N N N -7.963 5.870 20.434 -4.132 3.165 0.371 H10B SLO 35 SLO H13 H13 H 0 1 N N N -8.047 12.019 15.810 0.174 -3.243 -0.374 H13 SLO 36 SLO H14 H14 H 0 1 N N N -13.011 8.278 18.428 1.828 2.724 -1.629 H14 SLO 37 SLO H15 H15 H 0 1 N N N -9.836 10.949 19.514 0.867 0.153 1.677 H15 SLO 38 SLO H18 H18 H 0 1 N N N -14.569 10.207 18.249 4.088 1.761 -1.702 H18 SLO 39 SLO H19 H19 H 0 1 N N N -11.398 12.875 19.368 3.134 -0.794 1.580 H19 SLO 40 SLO H20 H20 H 0 1 N N N -15.690 11.829 17.281 7.372 0.435 0.999 H20 SLO 41 SLO H20A H20A H 0 0 N N N -15.963 11.506 19.027 6.320 1.819 0.614 H20A SLO 42 SLO H20B H20B H 0 0 N N N -16.511 13.057 18.304 5.921 0.751 1.981 H20B SLO 43 # # 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 SLO F C12 SING N N 1 SLO S O3 DOUB N N 2 SLO S O4 DOUB N N 3 SLO S C16 SING N N 4 SLO S C20 SING N N 5 SLO C1 C3 DOUB N N 6 SLO C1 C4 SING N N 7 SLO C1 C6 SING N N 8 SLO O1 C17 SING N N 9 SLO C2 C3 SING N N 10 SLO C2 C5 SING N N 11 SLO C2 C7 DOUB N N 12 SLO O2 C17 DOUB N Z 13 SLO C3 C10 SING N N 14 SLO C4 C5 DOUB Y N 15 SLO C4 C8 SING Y N 16 SLO C5 C9 SING Y N 17 SLO C6 C17 SING N N 18 SLO C7 C11 SING N N 19 SLO C8 C12 DOUB Y N 20 SLO C9 C13 DOUB Y N 21 SLO C11 C14 DOUB Y N 22 SLO C11 C15 SING Y N 23 SLO C12 C13 SING Y N 24 SLO C14 C18 SING Y N 25 SLO C15 C19 DOUB Y N 26 SLO C16 C18 DOUB Y N 27 SLO C16 C19 SING Y N 28 SLO O1 HO1 SING N N 29 SLO C6 H6 SING N N 30 SLO C6 H6A SING N N 31 SLO C7 H7 SING N N 32 SLO C8 H8 SING N N 33 SLO C9 H9 SING N N 34 SLO C10 H10 SING N N 35 SLO C10 H10A SING N N 36 SLO C10 H10B SING N N 37 SLO C13 H13 SING N N 38 SLO C14 H14 SING N N 39 SLO C15 H15 SING N N 40 SLO C18 H18 SING N N 41 SLO C19 H19 SING N N 42 SLO C20 H20 SING N N 43 SLO C20 H20A SING N N 44 SLO C20 H20B SING N N 45 # # 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 SLO SMILES ACDLabs 12.01 "O=S(=O)(c1ccc(cc1)/C=C3\c2ccc(F)cc2C(=C3C)CC(=O)O)C" SLO SMILES_CANONICAL CACTVS 3.370 "CC\1=C(CC(O)=O)c2cc(F)ccc2C\1=C\c3ccc(cc3)[S](C)(=O)=O" SLO SMILES CACTVS 3.370 "CC1=C(CC(O)=O)c2cc(F)ccc2C1=Cc3ccc(cc3)[S](C)(=O)=O" SLO SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC\1=C(c2cc(ccc2/C1=C\c3ccc(cc3)S(=O)(=O)C)F)CC(=O)O" SLO SMILES "OpenEye OEToolkits" 1.7.2 "CC1=C(c2cc(ccc2C1=Cc3ccc(cc3)S(=O)(=O)C)F)CC(=O)O" SLO InChI InChI 1.03 "InChI=1S/C20H17FO4S/c1-12-17(9-13-3-6-15(7-4-13)26(2,24)25)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-" SLO InChIKey InChI 1.03 MVGSNCBCUWPVDA-MFOYZWKCSA-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 SLO "SYSTEMATIC NAME" ACDLabs 12.01 "{(1Z)-5-fluoro-2-methyl-1-[4-(methylsulfonyl)benzylidene]-1H-inden-3-yl}acetic acid" SLO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "2-[(3Z)-6-fluoranyl-2-methyl-3-[(4-methylsulfonylphenyl)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 SLO "Create component" 2011-05-19 PDBJ SLO "Modify aromatic_flag" 2011-06-04 RCSB SLO "Modify descriptor" 2011-06-04 RCSB SLO "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id SLO _pdbx_chem_comp_synonyms.name "sulindac sulfone" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##