data_A7Z # _chem_comp.id A7Z _chem_comp.name "4-[4-(3-methoxyphenyl)-1-(prop-2-yn-1-yl)-1H-imidazol-5-yl]phenyl sulfurofluoridate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H15 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 2017-01-25 _chem_comp.pdbx_modified_date 2018-01-12 _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 386.397 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A7Z _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 5UI4 _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 A7Z S S1 S 0 1 N N N -14.662 98.400 19.520 -4.209 1.444 -0.188 S A7Z 1 A7Z O2 O1 O 0 1 N N N -15.048 97.057 19.279 -3.555 1.022 -1.377 O2 A7Z 2 A7Z O3 O2 O 0 1 N N N -13.879 98.747 20.652 -5.613 1.644 -0.101 O3 A7Z 3 A7Z O1 O3 O 0 1 N N N -13.843 98.913 18.236 -3.853 0.423 0.883 O1 A7Z 4 A7Z C16 C1 C 0 1 Y N N -13.264 97.970 17.346 -2.618 -0.124 0.737 C16 A7Z 5 A7Z C15 C2 C 0 1 Y N N -11.893 97.778 17.358 -1.520 0.472 1.342 C15 A7Z 6 A7Z C14 C3 C 0 1 Y N N -11.324 96.842 16.513 -0.266 -0.080 1.196 C14 A7Z 7 A7Z C23 C4 C 0 1 Y N N -14.064 97.244 16.477 -2.459 -1.283 -0.012 C23 A7Z 8 A7Z C24 C5 C 0 1 Y N N -13.488 96.308 15.634 -1.209 -1.845 -0.159 C24 A7Z 9 A7Z C13 C6 C 0 1 Y N N -12.115 96.079 15.656 -0.100 -1.241 0.439 C13 A7Z 10 A7Z C8 C7 C 0 1 Y N N -11.510 94.983 14.870 1.241 -1.839 0.285 C8 A7Z 11 A7Z NZ N1 N 0 1 Y N N -10.731 94.009 15.492 1.571 -3.169 0.408 NZ A7Z 12 A7Z C9 C8 C 0 1 N N N -10.580 93.767 16.933 0.653 -4.267 0.720 C9 A7Z 13 A7Z C10 C9 C 0 1 N N N -9.362 94.367 17.486 0.016 -4.740 -0.520 C10 A7Z 14 A7Z C11 C10 C 0 1 N N N -8.394 94.821 17.978 -0.492 -5.118 -1.508 C11 A7Z 15 A7Z C12 C11 C 0 1 Y N N -10.227 93.238 14.500 2.906 -3.275 0.188 C12 A7Z 16 A7Z N1 N2 N 0 1 Y N N -10.630 93.601 13.308 3.400 -2.094 -0.061 N1 A7Z 17 A7Z C7 C12 C 0 1 Y N N -11.467 94.690 13.516 2.416 -1.176 -0.019 C7 A7Z 18 A7Z C3 C13 C 0 1 Y N N -12.234 95.233 12.373 2.566 0.280 -0.247 C3 A7Z 19 A7Z C2 C14 C 0 1 Y N N -12.704 96.544 12.372 3.722 0.938 0.172 C2 A7Z 20 A7Z C4 C15 C 0 1 Y N N -12.539 94.399 11.297 1.554 0.996 -0.887 C4 A7Z 21 A7Z C5 C16 C 0 1 Y N N -13.307 94.865 10.243 1.697 2.352 -1.098 C5 A7Z 22 A7Z C6 C17 C 0 1 Y N N -13.788 96.162 10.246 2.841 3.005 -0.677 C6 A7Z 23 A7Z C1 C18 C 0 1 Y N N -13.490 96.994 11.319 3.855 2.299 -0.044 C1 A7Z 24 A7Z OZ O4 O 0 1 N N N -13.943 98.278 11.493 4.978 2.945 0.368 OZ A7Z 25 A7Z CZ C19 C 0 1 N N N -14.773 98.853 10.483 5.046 4.350 0.119 CZ A7Z 26 A7Z H3 H3 H 0 1 N N N -11.270 98.357 18.024 -1.649 1.371 1.928 H3 A7Z 27 A7Z H4 H4 H 0 1 N N N -10.253 96.701 16.518 0.588 0.386 1.667 H4 A7Z 28 A7Z H5 H5 H 0 1 N N N -15.131 97.408 16.457 -3.316 -1.744 -0.481 H5 A7Z 29 A7Z H6 H6 H 0 1 N N N -14.111 95.749 14.952 -1.085 -2.743 -0.745 H6 A7Z 30 A7Z H7 H7 H 0 1 N N N -11.450 94.194 17.454 1.207 -5.085 1.179 H7 A7Z 31 A7Z H8 H8 H 0 1 N N N -10.546 92.681 17.105 -0.113 -3.914 1.410 H8 A7Z 32 A7Z H9 H9 H 0 1 N N N -7.522 95.230 18.421 -0.947 -5.456 -2.393 H9 A7Z 33 A7Z H10 H10 H 0 1 N N N -9.560 92.407 14.674 3.472 -4.195 0.214 H10 A7Z 34 A7Z H11 H11 H 0 1 N N N -12.458 97.208 13.187 4.510 0.387 0.664 H11 A7Z 35 A7Z H12 H12 H 0 1 N N N -12.174 93.383 11.286 0.660 0.489 -1.217 H12 A7Z 36 A7Z H13 H13 H 0 1 N N N -13.532 94.211 9.413 0.911 2.907 -1.589 H13 A7Z 37 A7Z H14 H14 H 0 1 N N N -14.388 96.524 9.424 2.948 4.066 -0.845 H14 A7Z 38 A7Z H15 H15 H 0 1 N N N -15.048 99.878 10.773 4.981 4.532 -0.954 H15 A7Z 39 A7Z H16 H16 H 0 1 N N N -14.226 98.876 9.529 4.219 4.850 0.623 H16 A7Z 40 A7Z H17 H17 H 0 1 N N N -15.684 98.248 10.369 5.991 4.741 0.497 H17 A7Z 41 A7Z F1 F1 F 0 1 N Y N -15.958 99.334 19.480 -3.524 2.838 0.237 F1 A7Z 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 A7Z C5 C6 DOUB Y N 1 A7Z C5 C4 SING Y N 2 A7Z C6 C1 SING Y N 3 A7Z CZ OZ SING N N 4 A7Z C4 C3 DOUB Y N 5 A7Z C1 OZ SING N N 6 A7Z C1 C2 DOUB Y N 7 A7Z C2 C3 SING Y N 8 A7Z C3 C7 SING N N 9 A7Z N1 C7 SING Y N 10 A7Z N1 C12 DOUB Y N 11 A7Z C7 C8 DOUB Y N 12 A7Z C12 NZ SING Y N 13 A7Z C8 NZ SING Y N 14 A7Z C8 C13 SING N N 15 A7Z NZ C9 SING N N 16 A7Z C24 C13 DOUB Y N 17 A7Z C24 C23 SING Y N 18 A7Z C13 C14 SING Y N 19 A7Z C23 C16 DOUB Y N 20 A7Z C14 C15 DOUB Y N 21 A7Z C9 C10 SING N N 22 A7Z C16 C15 SING Y N 23 A7Z C16 O1 SING N N 24 A7Z C10 C11 TRIP N N 25 A7Z O1 S SING N N 26 A7Z O2 S DOUB N N 27 A7Z S O3 DOUB N N 28 A7Z C15 H3 SING N N 29 A7Z C14 H4 SING N N 30 A7Z C23 H5 SING N N 31 A7Z C24 H6 SING N N 32 A7Z C9 H7 SING N N 33 A7Z C9 H8 SING N N 34 A7Z C11 H9 SING N N 35 A7Z C12 H10 SING N N 36 A7Z C2 H11 SING N N 37 A7Z C4 H12 SING N N 38 A7Z C5 H13 SING N N 39 A7Z C6 H14 SING N N 40 A7Z CZ H15 SING N N 41 A7Z CZ H16 SING N N 42 A7Z CZ H17 SING N N 43 A7Z S F1 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 A7Z SMILES ACDLabs 12.01 "S(=O)(F)(=O)Oc1ccc(cc1)c2n(CC#C)cnc2c3cc(ccc3)OC" A7Z InChI InChI 1.03 "InChI=1S/C19H15FN2O4S/c1-3-11-22-13-21-18(15-5-4-6-17(12-15)25-2)19(22)14-7-9-16(10-8-14)26-27(20,23)24/h1,4-10,12-13H,11H2,2H3" A7Z InChIKey InChI 1.03 UQAHOPRAUGLTTO-UHFFFAOYSA-N A7Z SMILES_CANONICAL CACTVS 3.385 "COc1cccc(c1)c2ncn(CC#C)c2c3ccc(O[S](F)(=O)=O)cc3" A7Z SMILES CACTVS 3.385 "COc1cccc(c1)c2ncn(CC#C)c2c3ccc(O[S](F)(=O)=O)cc3" A7Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cccc(c1)c2c(n(cn2)CC#C)c3ccc(cc3)OS(=O)(=O)F" A7Z SMILES "OpenEye OEToolkits" 2.0.6 "COc1cccc(c1)c2c(n(cn2)CC#C)c3ccc(cc3)OS(=O)(=O)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 A7Z "SYSTEMATIC NAME" ACDLabs 12.01 "4-[4-(3-methoxyphenyl)-1-(prop-2-yn-1-yl)-1H-imidazol-5-yl]phenyl sulfurofluoridate" A7Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-(4-fluorosulfonyloxyphenyl)-4-(3-methoxyphenyl)-1-prop-2-ynyl-imidazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A7Z "Create component" 2017-01-25 RCSB A7Z "Modify leaving atom flag" 2017-01-25 RCSB A7Z "Initial release" 2018-01-17 RCSB #