data_7BR # _chem_comp.id 7BR _chem_comp.name "2-fluoranyl-5-[2-[(4~{S})-4-[4-methyl-1,1-bis(oxidanylidene)thian-4-yl]-2-oxidanylidene-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H23 F N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-29 _chem_comp.pdbx_modified_date 2016-12-16 _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 394.460 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7BR _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 5LZ9 _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 7BR C1 C1 C 0 1 N N N 27.763 -0.203 -0.437 3.910 -1.112 1.566 C1 7BR 1 7BR C2 C2 C 0 1 N N N 27.431 0.075 -1.918 3.287 -0.759 0.214 C2 7BR 2 7BR C3 C3 C 0 1 N N N 28.458 -0.605 -2.845 2.422 0.488 0.368 C3 7BR 3 7BR C8 C4 C 0 1 N N N 25.842 -1.950 -2.103 5.427 0.460 -0.236 C8 7BR 4 7BR C10 C5 C 0 1 N N S 27.457 1.599 -2.215 2.414 -1.923 -0.258 C10 7BR 5 7BR C12 C6 C 0 1 N N N 26.406 2.448 -1.494 1.311 -2.241 0.776 C12 7BR 6 7BR C14 C7 C 0 1 N N N 26.263 4.964 -1.139 -1.029 -3.331 0.524 C14 7BR 7 7BR C15 C8 C 0 1 N N N 25.528 5.520 -2.329 -2.055 -2.322 1.043 C15 7BR 8 7BR C19 C9 C 0 1 Y N N 23.251 7.795 -5.077 -4.847 0.545 1.858 C19 7BR 9 7BR C22 C10 C 0 1 Y N N 22.569 9.197 -3.238 -4.970 1.156 -0.468 C22 7BR 10 7BR C23 C11 C 0 1 N N N 21.828 10.310 -2.713 -5.521 1.969 -1.509 C23 7BR 11 7BR C25 C12 C 0 1 Y N N 23.341 8.428 -2.374 -4.016 0.181 -0.770 C25 7BR 12 7BR C26 C13 C 0 1 N N N 28.328 3.761 -1.749 0.252 -2.220 -1.292 C26 7BR 13 7BR C28 C14 C 0 1 N N N 28.769 2.336 -1.936 1.579 -1.522 -1.497 C28 7BR 14 7BR C4 C15 C 0 1 N N N 28.511 -2.118 -2.707 3.215 1.589 1.077 C4 7BR 15 7BR S5 S1 S 0 1 N N N 26.963 -2.858 -3.118 4.625 2.067 0.036 S5 7BR 16 7BR O6 O1 O 0 1 N N N 26.674 -2.596 -4.503 4.131 2.545 -1.208 O6 7BR 17 7BR O7 O2 O 0 1 N N N 26.977 -4.226 -2.681 5.498 2.887 0.801 O7 7BR 18 7BR C9 C16 C 0 1 N N N 26.021 -0.449 -2.272 4.398 -0.521 -0.804 C9 7BR 19 7BR N13 N1 N 0 1 N N N 27.016 3.769 -1.468 0.131 -2.616 -0.013 N13 7BR 20 7BR O16 O3 O 0 1 N N N 24.785 6.671 -1.912 -2.559 -1.551 -0.050 O16 7BR 21 7BR C17 C17 C 0 1 Y N N 24.063 7.351 -2.861 -3.487 -0.601 0.242 C17 7BR 22 7BR C18 C18 C 0 1 Y N N 24.015 7.037 -4.216 -3.904 -0.418 1.554 C18 7BR 23 7BR C20 C19 C 0 1 Y N N 22.541 8.860 -4.585 -5.383 1.334 0.857 C20 7BR 24 7BR F21 F1 F 0 1 N N N 21.791 9.603 -5.430 -6.305 2.275 1.157 F21 7BR 25 7BR N24 N2 N 0 1 N N N 21.237 11.196 -2.296 -5.959 2.615 -2.335 N24 7BR 26 7BR O27 O4 O 0 1 N N N 29.035 4.754 -1.834 -0.581 -2.395 -2.155 O27 7BR 27 7BR H30 H1 H 0 1 N N N 27.019 0.291 0.205 3.119 -1.277 2.298 H30 7BR 28 7BR H31 H2 H 0 1 N N N 27.743 -1.288 -0.254 4.507 -2.019 1.466 H31 7BR 29 7BR H29 H3 H 0 1 N N N 28.764 0.189 -0.206 4.547 -0.292 1.898 H29 7BR 30 7BR H32 H4 H 0 1 N N N 28.198 -0.362 -3.886 2.116 0.840 -0.617 H32 7BR 31 7BR H33 H5 H 0 1 N N N 29.454 -0.202 -2.612 1.537 0.245 0.956 H33 7BR 32 7BR H11 H8 H 0 1 N N N 27.261 1.707 -3.292 3.020 -2.805 -0.465 H11 7BR 33 7BR H40 H9 H 0 1 N N N 25.458 2.461 -2.051 1.618 -3.070 1.412 H40 7BR 34 7BR H41 H10 H 0 1 N N N 26.227 2.075 -0.475 1.095 -1.360 1.380 H41 7BR 35 7BR H43 H11 H 0 1 N N N 26.959 5.729 -0.764 -0.711 -3.978 1.341 H43 7BR 36 7BR H42 H12 H 0 1 N N N 25.532 4.717 -0.355 -1.480 -3.936 -0.263 H42 7BR 37 7BR H44 H13 H 0 1 N N N 26.249 5.807 -3.109 -2.877 -2.853 1.522 H44 7BR 38 7BR H45 H14 H 0 1 N N N 24.840 4.760 -2.728 -1.580 -1.660 1.766 H45 7BR 39 7BR H47 H15 H 0 1 N N N 23.212 7.553 -6.129 -5.169 0.680 2.880 H47 7BR 40 7BR H48 H16 H 0 1 N N N 23.378 8.671 -1.322 -3.693 0.038 -1.790 H48 7BR 41 7BR H49 H17 H 0 1 N N N 29.253 1.950 -1.027 1.440 -0.441 -1.529 H49 7BR 42 7BR H50 H18 H 0 1 N N N 29.461 2.245 -2.786 2.058 -1.874 -2.410 H50 7BR 43 7BR H38 H23 H 0 1 N N N 25.293 0.059 -1.622 4.889 -1.467 -1.033 H38 7BR 44 7BR H39 H24 H 0 1 N N N 25.814 -0.195 -3.322 3.970 -0.107 -1.717 H39 7BR 45 7BR H46 H25 H 0 1 N N N 24.578 6.197 -4.594 -3.488 -1.030 2.340 H46 7BR 46 7BR H37 H26 H 0 1 N N N 24.812 -2.220 -2.379 6.248 0.577 -0.943 H37 7BR 47 7BR H34 H27 H 0 1 N N N 28.765 -2.374 -1.668 2.572 2.455 1.239 H34 7BR 48 7BR H35 H28 H 0 1 N N N 29.286 -2.512 -3.381 3.578 1.218 2.035 H35 7BR 49 7BR H36 H29 H 0 1 N N N 26.020 -2.214 -1.050 5.810 0.079 0.711 H36 7BR 50 # 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 7BR C1 C2 SING N N 1 7BR C2 C3 SING N N 2 7BR C2 C10 SING N N 3 7BR C2 C9 SING N N 4 7BR C3 C4 SING N N 5 7BR C8 S5 SING N N 6 7BR C8 C9 SING N N 7 7BR C10 C12 SING N N 8 7BR C10 C28 SING N N 9 7BR C12 N13 SING N N 10 7BR C14 C15 SING N N 11 7BR C14 N13 SING N N 12 7BR C15 O16 SING N N 13 7BR C19 C18 DOUB Y N 14 7BR C19 C20 SING Y N 15 7BR C22 C23 SING N N 16 7BR C22 C25 SING Y N 17 7BR C22 C20 DOUB Y N 18 7BR C23 N24 TRIP N N 19 7BR C25 C17 DOUB Y N 20 7BR C26 C28 SING N N 21 7BR C26 N13 SING N N 22 7BR C26 O27 DOUB N N 23 7BR C4 S5 SING N N 24 7BR S5 O6 DOUB N N 25 7BR S5 O7 DOUB N N 26 7BR O16 C17 SING N N 27 7BR C17 C18 SING Y N 28 7BR C20 F21 SING N N 29 7BR C1 H30 SING N N 30 7BR C1 H31 SING N N 31 7BR C1 H29 SING N N 32 7BR C3 H32 SING N N 33 7BR C3 H33 SING N N 34 7BR C8 H37 SING N N 35 7BR C8 H36 SING N N 36 7BR C10 H11 SING N N 37 7BR C12 H40 SING N N 38 7BR C12 H41 SING N N 39 7BR C14 H43 SING N N 40 7BR C14 H42 SING N N 41 7BR C15 H44 SING N N 42 7BR C15 H45 SING N N 43 7BR C19 H47 SING N N 44 7BR C25 H48 SING N N 45 7BR C28 H49 SING N N 46 7BR C28 H50 SING N N 47 7BR C4 H35 SING N N 48 7BR C4 H34 SING N N 49 7BR C9 H38 SING N N 50 7BR C9 H39 SING N N 51 7BR C18 H46 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 7BR InChI InChI 1.03 "InChI=1S/C19H23FN2O4S/c1-19(4-8-27(24,25)9-5-19)15-11-18(23)22(13-15)6-7-26-16-2-3-17(20)14(10-16)12-21/h2-3,10,15H,4-9,11,13H2,1H3/t15-/m1/s1" 7BR InChIKey InChI 1.03 SYEMWCXBADSSGE-OAHLLOKOSA-N 7BR SMILES_CANONICAL CACTVS 3.385 "CC1(CC[S](=O)(=O)CC1)[C@H]2CN(CCOc3ccc(F)c(c3)C#N)C(=O)C2" 7BR SMILES CACTVS 3.385 "CC1(CC[S](=O)(=O)CC1)[CH]2CN(CCOc3ccc(F)c(c3)C#N)C(=O)C2" 7BR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC1(CCS(=O)(=O)CC1)[C@@H]2CC(=O)N(C2)CCOc3ccc(c(c3)C#N)F" 7BR SMILES "OpenEye OEToolkits" 2.0.6 "CC1(CCS(=O)(=O)CC1)C2CC(=O)N(C2)CCOc3ccc(c(c3)C#N)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 7BR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-fluoranyl-5-[2-[(4~{S})-4-[4-methyl-1,1-bis(oxidanylidene)thian-4-yl]-2-oxidanylidene-pyrrolidin-1-yl]ethoxy]benzenecarbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7BR "Create component" 2016-09-29 RCSB 7BR "Initial release" 2016-12-21 RCSB #