data_E6R # _chem_comp.id E6R _chem_comp.name "1-(2-hydroxyethyl)-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H21 F3 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms esaxerenone _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-11-06 _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 466.473 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E6R _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 6L88 _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 E6R N1 N1 N 0 1 N N N 35.588 3.758 17.719 -1.773 0.746 0.471 N1 E6R 1 E6R C4 C1 C 0 1 Y N N 36.284 4.983 17.614 -3.142 0.493 0.333 C4 E6R 2 E6R C5 C2 C 0 1 Y N N 35.654 6.185 17.927 -4.007 0.752 1.388 C5 E6R 3 E6R C6 C3 C 0 1 Y N N 36.341 7.375 17.836 -5.358 0.501 1.248 C6 E6R 4 E6R C7 C4 C 0 1 N N N 34.242 3.543 17.773 -0.875 -0.044 -0.150 C7 E6R 5 E6R C8 C5 C 0 1 Y N N 33.891 2.127 17.852 0.558 0.289 -0.100 C8 E6R 6 E6R C10 C6 C 0 1 Y N N 32.789 0.201 18.237 2.769 0.216 -0.410 C10 E6R 7 E6R C13 C7 C 0 1 Y N N 31.098 -1.551 17.741 4.636 0.248 -2.059 C13 E6R 8 E6R C15 C8 C 0 1 Y N N 30.223 -2.926 19.471 6.667 -0.948 -1.633 C15 E6R 9 E6R C17 C9 C 0 1 Y N N 31.839 -1.222 20.023 4.902 -1.010 -0.016 C17 E6R 10 E6R C20 C10 C 0 1 N N N 34.549 -1.412 17.301 3.431 2.281 0.877 C20 E6R 11 E6R C21 C11 C 0 1 N N N 40.218 8.546 17.373 -8.257 1.226 -0.759 C21 E6R 12 E6R C22 C12 C 0 1 N N N 34.026 -1.833 15.947 3.729 3.335 -0.192 C22 E6R 13 E6R C1 C13 C 0 1 Y N N 37.669 7.378 17.450 -5.849 -0.007 0.059 C1 E6R 14 E6R C2 C14 C 0 1 Y N N 38.304 6.188 17.120 -4.990 -0.267 -0.993 C2 E6R 15 E6R C3 C15 C 0 1 Y N N 37.619 4.993 17.214 -3.639 -0.013 -0.861 C3 E6R 16 E6R O1 O1 O 0 1 N N N 33.381 4.418 17.735 -1.249 -1.033 -0.752 O1 E6R 17 E6R C9 C16 C 0 1 Y N N 34.674 1.078 17.407 1.128 1.366 0.544 C9 E6R 18 E6R N2 N2 N 0 1 Y N N 34.026 -0.093 17.654 2.462 1.315 0.353 N2 E6R 19 E6R C11 C17 C 0 1 Y N N 32.706 1.589 18.387 1.617 -0.441 -0.701 C11 E6R 20 E6R C12 C18 C 0 1 Y N N 31.873 -0.858 18.667 4.126 -0.190 -0.836 C12 E6R 21 E6R C14 C19 C 0 1 Y N N 30.270 -2.578 18.140 5.903 -0.134 -2.450 C14 E6R 22 E6R C16 C20 C 0 1 Y N N 30.998 -2.263 20.402 6.167 -1.384 -0.419 C16 E6R 23 E6R C18 C21 C 0 1 N N N 32.693 -0.519 21.044 4.359 -1.486 1.306 C18 E6R 24 E6R C19 C22 C 0 1 N N N 31.572 2.356 18.996 1.486 -1.705 -1.511 C19 E6R 25 E6R S1 S1 S 0 1 N N N 38.509 8.932 17.296 -7.573 -0.326 -0.115 S1 E6R 26 E6R O2 O2 O 0 1 N N N 38.136 9.409 15.992 -8.023 -0.556 1.213 O2 E6R 27 E6R O3 O3 O 0 1 N N N 38.283 9.774 18.442 -7.643 -1.348 -1.100 O3 E6R 28 E6R O4 O4 O 0 1 N N N 34.733 -2.945 15.442 4.756 4.211 0.276 O4 E6R 29 E6R F1 F1 F 0 1 N N N 33.970 -0.412 20.689 4.105 -0.384 2.130 F1 E6R 30 E6R F2 F2 F 0 1 N N N 32.743 -1.130 22.214 3.170 -2.194 1.095 F2 E6R 31 E6R F3 F3 F 0 1 N N N 32.290 0.726 21.293 5.296 -2.322 1.922 F3 E6R 32 E6R H1 H1 H 0 1 N N N 36.159 2.938 17.759 -1.470 1.492 1.011 H1 E6R 33 E6R H2 H2 H 0 1 N N N 34.621 6.184 18.243 -3.624 1.148 2.317 H2 E6R 34 E6R H3 H3 H 0 1 N N N 35.843 8.305 18.066 -6.032 0.702 2.068 H3 E6R 35 E6R H4 H4 H 0 1 N N N 31.146 -1.280 16.697 4.039 0.879 -2.700 H4 E6R 36 E6R H5 H5 H 0 1 N N N 29.573 -3.727 19.791 7.658 -1.244 -1.944 H5 E6R 37 E6R H6 H6 H 0 1 N N N 34.230 -2.144 18.058 4.352 1.764 1.143 H6 E6R 38 E6R H7 H7 H 0 1 N N N 35.648 -1.371 17.270 3.018 2.767 1.761 H7 E6R 39 E6R H8 H8 H 0 1 N N N 40.468 8.185 18.382 -7.788 1.462 -1.714 H8 E6R 40 E6R H9 H9 H 0 1 N N N 40.451 7.763 16.636 -9.333 1.119 -0.899 H9 E6R 41 E6R H10 H10 H 0 1 N N N 40.808 9.447 17.150 -8.062 2.031 -0.050 H10 E6R 42 E6R H11 H11 H 0 1 N N N 34.133 -0.993 15.245 4.059 2.842 -1.106 H11 E6R 43 E6R H12 H12 H 0 1 N N N 32.963 -2.098 16.041 2.826 3.911 -0.396 H12 E6R 44 E6R H13 H13 H 0 1 N N N 39.332 6.197 16.790 -5.377 -0.660 -1.921 H13 E6R 45 E6R H14 H14 H 0 1 N N N 38.118 4.065 16.977 -2.968 -0.215 -1.683 H14 E6R 46 E6R H15 H15 H 0 1 N N N 35.643 1.173 16.939 0.598 2.121 1.106 H15 E6R 47 E6R H16 H16 H 0 1 N N N 29.665 -3.104 17.416 6.299 0.204 -3.397 H16 E6R 48 E6R H17 H17 H 0 1 N N N 30.950 -2.557 21.440 6.768 -2.020 0.214 H17 E6R 49 E6R H18 H18 H 0 1 N N N 30.843 2.616 18.214 1.355 -1.450 -2.563 H18 E6R 50 E6R H19 H19 H 0 1 N N N 31.082 1.739 19.763 2.387 -2.307 -1.393 H19 E6R 51 E6R H20 H20 H 0 1 N N N 31.958 3.277 19.458 0.622 -2.272 -1.164 H20 E6R 52 E6R H21 H21 H 0 1 N N N 34.382 -3.185 14.592 4.997 4.905 -0.352 H21 E6R 53 # # 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 E6R O4 C22 SING N N 1 E6R C22 C20 SING N N 2 E6R O2 S1 DOUB N N 3 E6R C2 C3 DOUB Y N 4 E6R C2 C1 SING Y N 5 E6R C3 C4 SING Y N 6 E6R S1 C21 SING N N 7 E6R S1 C1 SING N N 8 E6R S1 O3 DOUB N N 9 E6R C20 N2 SING N N 10 E6R C9 N2 SING Y N 11 E6R C9 C8 DOUB Y N 12 E6R C1 C6 DOUB Y N 13 E6R C4 N1 SING N N 14 E6R C4 C5 DOUB Y N 15 E6R N2 C10 SING Y N 16 E6R N1 C7 SING N N 17 E6R O1 C7 DOUB N N 18 E6R C13 C14 DOUB Y N 19 E6R C13 C12 SING Y N 20 E6R C7 C8 SING N N 21 E6R C6 C5 SING Y N 22 E6R C8 C11 SING Y N 23 E6R C14 C15 SING Y N 24 E6R C10 C11 DOUB Y N 25 E6R C10 C12 SING N N 26 E6R C11 C19 SING N N 27 E6R C12 C17 DOUB Y N 28 E6R C15 C16 DOUB Y N 29 E6R C17 C16 SING Y N 30 E6R C17 C18 SING N N 31 E6R F1 C18 SING N N 32 E6R C18 F3 SING N N 33 E6R C18 F2 SING N N 34 E6R N1 H1 SING N N 35 E6R C5 H2 SING N N 36 E6R C6 H3 SING N N 37 E6R C13 H4 SING N N 38 E6R C15 H5 SING N N 39 E6R C20 H6 SING N N 40 E6R C20 H7 SING N N 41 E6R C21 H8 SING N N 42 E6R C21 H9 SING N N 43 E6R C21 H10 SING N N 44 E6R C22 H11 SING N N 45 E6R C22 H12 SING N N 46 E6R C2 H13 SING N N 47 E6R C3 H14 SING N N 48 E6R C9 H15 SING N N 49 E6R C14 H16 SING N N 50 E6R C16 H17 SING N N 51 E6R C19 H18 SING N N 52 E6R C19 H19 SING N N 53 E6R C19 H20 SING N N 54 E6R O4 H21 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 E6R InChI InChI 1.03 "InChI=1S/C22H21F3N2O4S/c1-14-18(21(29)26-15-7-9-16(10-8-15)32(2,30)31)13-27(11-12-28)20(14)17-5-3-4-6-19(17)22(23,24)25/h3-10,13,28H,11-12H2,1-2H3,(H,26,29)" E6R InChIKey InChI 1.03 NOSNHVJANRODGR-UHFFFAOYSA-N E6R SMILES_CANONICAL CACTVS 3.385 "Cc1c(cn(CCO)c1c2ccccc2C(F)(F)F)C(=O)Nc3ccc(cc3)[S](C)(=O)=O" E6R SMILES CACTVS 3.385 "Cc1c(cn(CCO)c1c2ccccc2C(F)(F)F)C(=O)Nc3ccc(cc3)[S](C)(=O)=O" E6R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cn(c1c2ccccc2C(F)(F)F)CCO)C(=O)Nc3ccc(cc3)S(=O)(=O)C" E6R SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(cn(c1c2ccccc2C(F)(F)F)CCO)C(=O)Nc3ccc(cc3)S(=O)(=O)C" # _pdbx_chem_comp_identifier.comp_id E6R _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "1-(2-hydroxyethyl)-4-methyl-~{N}-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E6R "Create component" 2019-11-06 PDBJ E6R "Initial release" 2020-02-12 RCSB E6R "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id E6R _pdbx_chem_comp_synonyms.name esaxerenone _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##