data_MQY # _chem_comp.id MQY _chem_comp.name "(5S)-5-methyl-1-(quinolin-4-ylmethyl)-3-{4-[(trifluoromethyl)sulfonyl]phenyl}imidazolidine-2,4-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H16 F3 N3 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-08-09 _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 463.430 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MQY _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 3O23 _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 MQY N1 N1 N 0 1 N N N 6.893 -0.077 22.632 0.452 -1.230 0.331 N1 MQY 1 MQY C2 C2 C 0 1 Y N N 7.607 -1.223 22.333 -0.925 -0.966 0.308 C2 MQY 2 MQY C3 C3 C 0 1 N N N 7.082 1.136 22.051 1.316 -0.643 1.167 C3 MQY 3 MQY C4 C4 C 0 1 N N N 5.899 -0.028 23.563 1.067 -2.112 -0.482 C4 MQY 4 MQY C5 C5 C 0 1 Y N N 6.937 -2.330 21.736 -1.491 -0.142 1.270 C5 MQY 5 MQY C6 C6 C 0 1 Y N N 9.006 -1.325 22.606 -1.724 -1.524 -0.681 C6 MQY 6 MQY N7 N7 N 0 1 N N N 6.205 2.027 22.586 2.578 -1.072 0.986 N7 MQY 7 MQY O8 O8 O 0 1 N N N 7.905 1.398 21.176 0.996 0.185 1.997 O8 MQY 8 MQY C9 C9 C 0 1 N N S 5.351 1.410 23.600 2.534 -2.065 -0.102 C9 MQY 9 MQY O10 O10 O 0 1 N N N 5.474 -0.950 24.269 0.555 -2.799 -1.339 O10 MQY 10 MQY C11 C11 C 0 1 Y N N 7.635 -3.506 21.419 -2.848 0.117 1.245 C11 MQY 11 MQY C12 C12 C 0 1 Y N N 9.711 -2.509 22.286 -3.080 -1.262 -0.701 C12 MQY 12 MQY C13 C13 C 0 1 N N N 6.079 3.454 22.228 3.765 -0.638 1.727 C13 MQY 13 MQY C14 C14 C 0 1 N N N 3.856 1.408 23.222 3.003 -3.431 0.401 C14 MQY 14 MQY C15 C15 C 0 1 Y N N 9.017 -3.596 21.689 -3.642 -0.445 0.262 C15 MQY 15 MQY C16 C16 C 0 1 Y N N 7.013 4.433 22.952 4.307 0.626 1.110 C16 MQY 16 MQY S17 S17 S 0 1 N N N 9.876 -5.088 21.263 -5.372 -0.114 0.234 S17 MQY 17 MQY C18 C18 C 0 1 Y N N 6.942 5.855 22.658 5.108 0.580 -0.046 C18 MQY 18 MQY C19 C19 C 0 1 Y N N 7.974 3.997 23.922 4.031 1.848 1.655 C19 MQY 19 MQY C20 C20 C 0 1 N N N 10.301 -4.883 19.531 -5.532 1.367 -0.802 C20 MQY 20 MQY O21 O21 O 0 1 N N N 11.100 -5.150 21.998 -5.935 -1.243 -0.420 O21 MQY 21 MQY O22 O22 O 0 1 N N N 8.965 -6.192 21.354 -5.694 0.185 1.585 O22 MQY 22 MQY C23 C23 C 0 1 Y N N 7.831 6.786 23.351 5.597 1.794 -0.592 C23 MQY 23 MQY C24 C24 C 0 1 Y N N 6.001 6.382 21.695 5.431 -0.638 -0.665 C24 MQY 24 MQY C25 C25 C 0 1 Y N N 8.807 4.945 24.556 4.543 3.003 1.068 C25 MQY 25 MQY F26 F26 F 0 1 N N N 10.936 -5.969 19.144 -5.031 1.098 -2.080 F26 MQY 26 MQY F27 F27 F 0 1 N N N 11.103 -3.829 19.424 -6.881 1.726 -0.896 F27 MQY 27 MQY F28 F28 F 0 1 N N N 9.188 -4.698 18.826 -4.809 2.418 -0.228 F28 MQY 28 MQY N29 N29 N 0 1 Y N N 8.738 6.277 24.280 5.293 2.956 -0.006 N29 MQY 29 MQY C30 C30 C 0 1 Y N N 7.753 8.184 23.055 6.397 1.750 -1.747 C30 MQY 30 MQY C31 C31 C 0 1 Y N N 5.947 7.776 21.424 6.209 -0.640 -1.782 C31 MQY 31 MQY C32 C32 C 0 1 Y N N 6.818 8.675 22.100 6.690 0.552 -2.321 C32 MQY 32 MQY H5 H5 H 0 1 N N N 5.880 -2.263 21.525 -0.872 0.297 2.038 H5 MQY 33 MQY H6 H6 H 0 1 N N N 9.527 -0.495 23.059 -1.285 -2.162 -1.434 H6 MQY 34 MQY H9 H9 H 0 1 N N N 5.381 1.928 24.570 3.139 -1.738 -0.947 H9 MQY 35 MQY H11 H11 H 0 1 N N N 7.116 -4.340 20.970 -3.289 0.758 1.993 H11 MQY 36 MQY H12 H12 H 0 1 N N N 10.768 -2.586 22.494 -3.702 -1.696 -1.470 H12 MQY 37 MQY H13 H13 H 0 1 N N N 6.293 3.538 21.152 3.495 -0.448 2.766 H13 MQY 38 MQY H13A H13A H 0 0 N N N 5.048 3.757 22.463 4.525 -1.418 1.685 H13A MQY 39 MQY H14 H14 H 0 1 N N N 3.469 2.437 23.250 2.963 -4.152 -0.415 H14 MQY 40 MQY H14A H14A H 0 0 N N N 3.735 0.998 22.208 4.028 -3.352 0.766 H14A MQY 41 MQY H14B H14B H 0 0 N N N 3.298 0.787 23.938 2.354 -3.763 1.212 H14B MQY 42 MQY H19 H19 H 0 1 N N N 8.061 2.949 24.167 3.416 1.918 2.540 H19 MQY 43 MQY H24 H24 H 0 1 N N N 5.333 5.710 21.177 5.064 -1.569 -0.257 H24 MQY 44 MQY H25 H25 H 0 1 N N N 9.525 4.601 25.286 4.316 3.962 1.510 H25 MQY 45 MQY H30 H30 H 0 1 N N N 8.411 8.874 23.562 6.778 2.664 -2.177 H30 MQY 46 MQY H31 H31 H 0 1 N N N 5.240 8.155 20.701 6.456 -1.578 -2.257 H31 MQY 47 MQY H32 H32 H 0 1 N N N 6.770 9.733 21.888 7.305 0.524 -3.208 H32 MQY 48 # 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 MQY N1 C2 SING N N 1 MQY N1 C3 SING N N 2 MQY N1 C4 SING N N 3 MQY C2 C5 DOUB Y N 4 MQY C2 C6 SING Y N 5 MQY C3 N7 SING N N 6 MQY C3 O8 DOUB N N 7 MQY C4 C9 SING N N 8 MQY C4 O10 DOUB N N 9 MQY C5 C11 SING Y N 10 MQY C6 C12 DOUB Y N 11 MQY N7 C9 SING N N 12 MQY N7 C13 SING N N 13 MQY C9 C14 SING N N 14 MQY C11 C15 DOUB Y N 15 MQY C12 C15 SING Y N 16 MQY C13 C16 SING N N 17 MQY C15 S17 SING N N 18 MQY C16 C18 DOUB Y N 19 MQY C16 C19 SING Y N 20 MQY S17 C20 SING N N 21 MQY S17 O21 DOUB N N 22 MQY S17 O22 DOUB N N 23 MQY C18 C23 SING Y N 24 MQY C18 C24 SING Y N 25 MQY C19 C25 DOUB Y N 26 MQY C20 F26 SING N N 27 MQY C20 F27 SING N N 28 MQY C20 F28 SING N N 29 MQY C23 N29 DOUB Y N 30 MQY C23 C30 SING Y N 31 MQY C24 C31 DOUB Y N 32 MQY C25 N29 SING Y N 33 MQY C30 C32 DOUB Y N 34 MQY C31 C32 SING Y N 35 MQY C5 H5 SING N N 36 MQY C6 H6 SING N N 37 MQY C9 H9 SING N N 38 MQY C11 H11 SING N N 39 MQY C12 H12 SING N N 40 MQY C13 H13 SING N N 41 MQY C13 H13A SING N N 42 MQY C14 H14 SING N N 43 MQY C14 H14A SING N N 44 MQY C14 H14B SING N N 45 MQY C19 H19 SING N N 46 MQY C24 H24 SING N N 47 MQY C25 H25 SING N N 48 MQY C30 H30 SING N N 49 MQY C31 H31 SING N N 50 MQY C32 H32 SING N N 51 # 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 MQY SMILES ACDLabs 12.01 "FC(F)(F)S(=O)(=O)c4ccc(N3C(=O)N(Cc1ccnc2c1cccc2)C(C3=O)C)cc4" MQY SMILES_CANONICAL CACTVS 3.370 "C[C@@H]1N(Cc2ccnc3ccccc23)C(=O)N(C1=O)c4ccc(cc4)[S](=O)(=O)C(F)(F)F" MQY SMILES CACTVS 3.370 "C[CH]1N(Cc2ccnc3ccccc23)C(=O)N(C1=O)c4ccc(cc4)[S](=O)(=O)C(F)(F)F" MQY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@H]1C(=O)N(C(=O)N1Cc2ccnc3c2cccc3)c4ccc(cc4)S(=O)(=O)C(F)(F)F" MQY SMILES "OpenEye OEToolkits" 1.7.0 "CC1C(=O)N(C(=O)N1Cc2ccnc3c2cccc3)c4ccc(cc4)S(=O)(=O)C(F)(F)F" MQY InChI InChI 1.03 "InChI=1S/C21H16F3N3O4S/c1-13-19(28)27(15-6-8-16(9-7-15)32(30,31)21(22,23)24)20(29)26(13)12-14-10-11-25-18-5-3-2-4-17(14)18/h2-11,13H,12H2,1H3/t13-/m0/s1" MQY InChIKey InChI 1.03 GKQIKYWYJQQLLD-ZDUSSCGKSA-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 MQY "SYSTEMATIC NAME" ACDLabs 12.01 "(5S)-5-methyl-1-(quinolin-4-ylmethyl)-3-{4-[(trifluoromethyl)sulfonyl]phenyl}imidazolidine-2,4-dione" MQY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(5S)-5-methyl-1-(quinolin-4-ylmethyl)-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MQY "Create component" 2010-08-09 PDBJ MQY "Modify aromatic_flag" 2011-06-04 RCSB MQY "Modify descriptor" 2011-06-04 RCSB #