data_BQN # _chem_comp.id BQN _chem_comp.name "4-{(2E)-3-[4-{[2-(pyridin-3-ylmethoxy)phenyl]sulfanyl}-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl}morpholine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H22 F6 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-01-03 _chem_comp.pdbx_modified_date 2011-06-04 _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 568.531 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BQN _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 3BQN _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 BQN F6 F6 F 0 1 N N N -16.480 14.172 -6.002 -1.082 3.363 -2.522 F6 BQN 1 BQN C12 C12 C 0 1 N N N -17.703 14.623 -5.775 -1.495 2.805 -1.308 C12 BQN 2 BQN F4 F4 F 0 1 N N N -18.580 13.867 -6.377 -1.317 3.737 -0.280 F4 BQN 3 BQN F5 F5 F 0 1 N N N -17.870 14.478 -4.471 -2.847 2.455 -1.391 F5 BQN 4 BQN C11 C11 C 0 1 Y N N -17.777 16.089 -6.192 -0.675 1.574 -1.016 C11 BQN 5 BQN C9 C9 C 0 1 Y N N -17.039 16.582 -7.298 0.556 1.695 -0.438 C9 BQN 6 BQN C10 C10 C 0 1 N N N -16.244 15.651 -8.191 1.095 3.059 -0.092 C10 BQN 7 BQN F3 F3 F 0 1 N N N -15.030 15.376 -7.768 0.652 3.426 1.183 F3 BQN 8 BQN F2 F2 F 0 1 N N N -16.940 14.536 -8.323 2.494 3.025 -0.107 F2 BQN 9 BQN F1 F1 F 0 1 N N N -16.188 16.109 -9.423 0.641 3.993 -1.030 F1 BQN 10 BQN C13 C13 C 0 1 Y N N -18.537 16.985 -5.424 -1.178 0.313 -1.332 C13 BQN 11 BQN S S S 0 1 N N N -19.466 16.498 -4.082 -2.770 0.161 -2.070 S BQN 12 BQN C14 C14 C 0 1 Y N N -20.399 17.829 -3.576 -3.022 -1.583 -2.114 C14 BQN 13 BQN C19 C19 C 0 1 Y N N -21.477 18.293 -4.333 -3.412 -2.261 -0.960 C19 BQN 14 BQN O3 O3 O 0 1 N N N -21.803 17.658 -5.510 -3.599 -1.580 0.201 O3 BQN 15 BQN C20 C20 C 0 1 N N N -23.070 17.835 -6.160 -3.999 -2.341 1.343 C20 BQN 16 BQN C21 C21 C 0 1 Y N N -22.972 18.943 -7.187 -4.157 -1.423 2.528 C21 BQN 17 BQN C25 C25 C 0 1 Y N N -21.748 19.270 -7.766 -5.378 -0.823 2.793 C25 BQN 18 BQN C24 C24 C 0 1 Y N N -21.696 20.297 -8.708 -5.477 0.013 3.895 C24 BQN 19 BQN C23 C23 C 0 1 Y N N -22.871 20.969 -9.051 -4.363 0.219 4.686 C23 BQN 20 BQN N2 N2 N 0 1 Y N N -24.036 20.630 -8.477 -3.216 -0.368 4.403 N2 BQN 21 BQN C22 C22 C 0 1 Y N N -24.115 19.646 -7.565 -3.087 -1.174 3.367 C22 BQN 22 BQN C18 C18 C 0 1 Y N N -22.214 19.396 -3.891 -3.609 -3.632 -1.001 C18 BQN 23 BQN C17 C17 C 0 1 Y N N -21.870 20.036 -2.704 -3.418 -4.324 -2.183 C17 BQN 24 BQN C16 C16 C 0 1 Y N N -20.793 19.572 -1.952 -3.031 -3.651 -3.328 C16 BQN 25 BQN C15 C15 C 0 1 Y N N -20.060 18.470 -2.389 -2.839 -2.283 -3.298 C15 BQN 26 BQN C26 C26 C 0 1 Y N N -18.580 18.339 -5.766 -0.424 -0.828 -1.064 C26 BQN 27 BQN C27 C27 C 0 1 Y N N -17.871 18.819 -6.858 0.811 -0.715 -0.491 C27 BQN 28 BQN C8 C8 C 0 1 Y N N -17.112 17.948 -7.635 1.317 0.551 -0.168 C8 BQN 29 BQN C7 C7 C 0 1 N N N -16.341 18.494 -8.791 2.642 0.677 0.453 C7 BQN 30 BQN C6 C6 C 0 1 N N N -15.998 19.781 -8.915 3.512 -0.355 0.403 C6 BQN 31 BQN C1 C1 C 0 1 N N N -15.182 20.217 -10.071 4.831 -0.229 1.021 C1 BQN 32 BQN O1 O1 O 0 1 N N N -14.427 19.405 -10.581 5.110 0.767 1.663 O1 BQN 33 BQN N1 N1 N 0 1 N N N -15.243 21.476 -10.515 5.738 -1.216 0.880 N1 BQN 34 BQN C5 C5 C 0 1 N N N -16.054 22.533 -9.905 5.466 -2.377 0.017 C5 BQN 35 BQN C4 C4 C 0 1 N N N -15.078 23.644 -9.510 6.660 -2.567 -0.926 C4 BQN 36 BQN O2 O2 O 0 1 N N N -14.247 24.010 -10.624 7.864 -2.615 -0.157 O2 BQN 37 BQN C3 C3 C 0 1 N N N -13.487 22.919 -11.140 8.146 -1.414 0.565 C3 BQN 38 BQN C2 C2 C 0 1 N N N -14.467 21.887 -11.685 7.031 -1.162 1.580 C2 BQN 39 BQN H20 H20 H 0 1 N N N -23.356 16.898 -6.661 -4.949 -2.834 1.137 H20 BQN 40 BQN H20A H20A H 0 0 N N N -23.828 18.103 -5.409 -3.240 -3.091 1.563 H20A BQN 41 BQN H25 H25 H 0 1 N N N -20.851 18.735 -7.489 -6.232 -1.003 2.157 H25 BQN 42 BQN H24 H24 H 0 1 N N N -20.757 20.570 -9.167 -6.413 0.498 4.132 H24 BQN 43 BQN H23 H23 H 0 1 N N N -22.842 21.765 -9.781 -4.431 0.869 5.546 H23 BQN 44 BQN H22 H22 H 0 1 N N N -25.069 19.399 -7.123 -2.134 -1.640 3.170 H22 BQN 45 BQN H18 H18 H 0 1 N N N -23.052 19.752 -4.472 -3.911 -4.160 -0.108 H18 BQN 46 BQN H17 H17 H 0 1 N N N -22.437 20.891 -2.366 -3.572 -5.392 -2.212 H17 BQN 47 BQN H16 H16 H 0 1 N N N -20.526 20.067 -1.030 -2.884 -4.196 -4.248 H16 BQN 48 BQN H15 H15 H 0 1 N N N -19.226 18.112 -1.804 -2.541 -1.760 -4.194 H15 BQN 49 BQN H26 H26 H 0 1 N N N -19.172 19.020 -5.173 -0.817 -1.804 -1.311 H26 BQN 50 BQN H27 H27 H 0 1 N N N -17.908 19.870 -7.106 1.394 -1.600 -0.284 H27 BQN 51 BQN H7 H7 H 0 1 N N N -16.043 17.810 -9.572 2.920 1.595 0.949 H7 BQN 52 BQN H6 H6 H 0 1 N N N -16.315 20.500 -8.174 3.233 -1.273 -0.093 H6 BQN 53 BQN H5 H5 H 0 1 N N N -16.800 22.910 -10.620 5.337 -3.269 0.631 H5 BQN 54 BQN H5A H5A H 0 1 N N N -16.608 22.158 -9.032 4.563 -2.198 -0.566 H5A BQN 55 BQN H4 H4 H 0 1 N N N -15.650 24.525 -9.184 6.543 -3.500 -1.478 H4 BQN 56 BQN H4A H4A H 0 1 N N N -14.437 23.279 -8.694 6.708 -1.733 -1.626 H4A BQN 57 BQN H3 H3 H 0 1 N N N -12.822 23.269 -11.943 9.098 -1.518 1.086 H3 BQN 58 BQN H3A H3A H 0 1 N N N -12.864 22.477 -10.349 8.199 -0.576 -0.129 H3A BQN 59 BQN H2 H2 H 0 1 N N N -13.939 21.033 -12.133 7.163 -0.179 2.032 H2 BQN 60 BQN H2A H2A H 0 1 N N N -15.101 22.294 -12.487 7.062 -1.929 2.354 H2A BQN 61 # 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 BQN F6 C12 SING N N 1 BQN C12 F4 SING N N 2 BQN C12 F5 SING N N 3 BQN C12 C11 SING N N 4 BQN C11 C9 DOUB Y N 5 BQN C11 C13 SING Y N 6 BQN C9 C10 SING N N 7 BQN C9 C8 SING Y N 8 BQN C10 F3 SING N N 9 BQN C10 F2 SING N N 10 BQN C10 F1 SING N N 11 BQN C13 S SING N N 12 BQN C13 C26 DOUB Y N 13 BQN S C14 SING N N 14 BQN C14 C19 DOUB Y N 15 BQN C14 C15 SING Y N 16 BQN C19 O3 SING N N 17 BQN C19 C18 SING Y N 18 BQN O3 C20 SING N N 19 BQN C20 C21 SING N N 20 BQN C21 C25 DOUB Y N 21 BQN C21 C22 SING Y N 22 BQN C25 C24 SING Y N 23 BQN C24 C23 DOUB Y N 24 BQN C23 N2 SING Y N 25 BQN N2 C22 DOUB Y N 26 BQN C18 C17 DOUB Y N 27 BQN C17 C16 SING Y N 28 BQN C16 C15 DOUB Y N 29 BQN C26 C27 SING Y N 30 BQN C27 C8 DOUB Y N 31 BQN C8 C7 SING N N 32 BQN C7 C6 DOUB N N 33 BQN C6 C1 SING N N 34 BQN C1 O1 DOUB N N 35 BQN C1 N1 SING N N 36 BQN N1 C5 SING N N 37 BQN N1 C2 SING N N 38 BQN C5 C4 SING N N 39 BQN C4 O2 SING N N 40 BQN O2 C3 SING N N 41 BQN C3 C2 SING N N 42 BQN C20 H20 SING N N 43 BQN C20 H20A SING N N 44 BQN C25 H25 SING N E 45 BQN C24 H24 SING N N 46 BQN C23 H23 SING N N 47 BQN C22 H22 SING N N 48 BQN C18 H18 SING N N 49 BQN C17 H17 SING N N 50 BQN C16 H16 SING N N 51 BQN C15 H15 SING N N 52 BQN C26 H26 SING N N 53 BQN C27 H27 SING N N 54 BQN C7 H7 SING N N 55 BQN C6 H6 SING N N 56 BQN C5 H5 SING N N 57 BQN C5 H5A SING N N 58 BQN C4 H4 SING N N 59 BQN C4 H4A SING N N 60 BQN C3 H3 SING N N 61 BQN C3 H3A SING N N 62 BQN C2 H2 SING N N 63 BQN C2 H2A SING N N 64 # 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 BQN SMILES ACDLabs 10.04 "O=C(\C=C\c3ccc(Sc2ccccc2OCc1cccnc1)c(c3C(F)(F)F)C(F)(F)F)N4CCOCC4" BQN SMILES_CANONICAL CACTVS 3.341 "FC(F)(F)c1c(Sc2ccccc2OCc3cccnc3)ccc(\C=C\C(=O)N4CCOCC4)c1C(F)(F)F" BQN SMILES CACTVS 3.341 "FC(F)(F)c1c(Sc2ccccc2OCc3cccnc3)ccc(C=CC(=O)N4CCOCC4)c1C(F)(F)F" BQN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)OCc2cccnc2)Sc3ccc(c(c3C(F)(F)F)C(F)(F)F)\C=C\C(=O)N4CCOCC4" BQN SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)OCc2cccnc2)Sc3ccc(c(c3C(F)(F)F)C(F)(F)F)C=CC(=O)N4CCOCC4" BQN InChI InChI 1.03 "InChI=1S/C27H22F6N2O3S/c28-26(29,30)24-19(8-10-23(36)35-12-14-37-15-13-35)7-9-22(25(24)27(31,32)33)39-21-6-2-1-5-20(21)38-17-18-4-3-11-34-16-18/h1-11,16H,12-15,17H2/b10-8+" BQN InChIKey InChI 1.03 ZRIKDHLPCRURPX-CSKARUKUSA-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 BQN "SYSTEMATIC NAME" ACDLabs 10.04 "4-{(2E)-3-[4-{[2-(pyridin-3-ylmethoxy)phenyl]sulfanyl}-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl}morpholine" BQN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(E)-1-morpholin-4-yl-3-[4-[2-(pyridin-3-ylmethoxy)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-en-1-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BQN "Create component" 2008-01-03 RCSB BQN "Modify aromatic_flag" 2011-06-04 RCSB BQN "Modify descriptor" 2011-06-04 RCSB #