data_QBY # _chem_comp.id QBY _chem_comp.name "6-(BENZYLOXY)-4-(ETHYLSULFANYL)-3-[(MORPHOLIN-4-YL)" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H24 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 2016-04-06 _chem_comp.pdbx_modified_date 2017-02-10 _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 408.513 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QBY _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 5G20 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 QBY O1 O1 O 0 1 N N N 5.007 53.444 65.424 3.774 -0.470 -2.128 O1 QBY 1 QBY C18 C18 C 0 1 N N N 6.162 53.249 65.496 3.679 0.146 -1.084 C18 QBY 2 QBY N1 N1 N 0 1 N N N 7.026 54.302 65.739 4.735 0.225 -0.249 N1 QBY 3 QBY C22 C22 C 0 1 N N N 6.465 55.677 65.548 4.673 1.038 0.976 C22 QBY 4 QBY C21 C21 C 0 1 N N N 6.931 56.593 66.676 5.136 0.173 2.154 C21 QBY 5 QBY O2 O2 O 0 1 N N N 8.307 56.383 67.028 6.404 -0.409 1.841 O2 QBY 6 QBY C20 C20 C 0 1 N N N 9.045 55.629 66.004 6.382 -1.290 0.715 C20 QBY 7 QBY C19 C19 C 0 1 N N N 8.479 54.210 66.109 5.981 -0.504 -0.534 C19 QBY 8 QBY C17 C17 C 0 1 Y N N 6.657 51.819 65.478 2.413 0.811 -0.734 C17 QBY 9 QBY C2 C2 C 0 1 Y N N 7.483 51.367 64.383 1.209 0.090 -0.737 C2 QBY 10 QBY S S S 0 1 N N N 7.853 52.306 62.978 1.172 -1.621 -1.156 S QBY 11 QBY C1 C1 C 0 1 N N N 7.024 51.606 61.522 1.415 -2.352 0.482 C1 QBY 12 QBY C C C 0 1 N N N 5.529 51.474 61.701 1.419 -3.877 0.365 C QBY 13 QBY C16 C16 C 0 1 Y N N 6.226 50.933 66.472 2.398 2.171 -0.387 C16 QBY 14 QBY N N N 0 1 Y N N 6.625 49.641 66.515 1.288 2.787 -0.071 N QBY 15 QBY C15 C15 C 0 1 Y N N 7.439 49.104 65.530 0.103 2.158 -0.060 C15 QBY 16 QBY C3 C3 C 0 1 Y N N 7.938 49.954 64.404 0.023 0.785 -0.391 C3 QBY 17 QBY C14 C14 C 0 1 Y N N 7.846 47.749 65.578 -1.070 2.849 0.283 C14 QBY 18 QBY C13 C13 C 0 1 Y N N 8.681 47.200 64.605 -2.266 2.199 0.290 C13 QBY 19 QBY C5 C5 C 0 1 Y N N 9.125 47.961 63.528 -2.351 0.845 -0.041 C5 QBY 20 QBY C4 C4 C 0 1 Y N N 8.789 49.334 63.444 -1.217 0.134 -0.372 C4 QBY 21 QBY O O O 0 1 N N N 9.937 47.320 62.590 -3.558 0.220 -0.025 O QBY 22 QBY C6 C6 C 0 1 N N N 10.383 48.118 61.475 -4.692 1.010 0.338 C6 QBY 23 QBY C7 C7 C 0 1 Y N N 9.274 48.260 60.408 -5.932 0.155 0.301 C7 QBY 24 QBY C12 C12 C 0 1 Y N N 9.505 49.120 59.281 -6.336 -0.528 1.433 C12 QBY 25 QBY C11 C11 C 0 1 Y N N 8.512 49.226 58.328 -7.473 -1.313 1.398 C11 QBY 26 QBY C10 C10 C 0 1 Y N N 7.256 48.584 58.379 -8.208 -1.414 0.231 C10 QBY 27 QBY C9 C9 C 0 1 Y N N 7.007 47.776 59.506 -7.805 -0.730 -0.900 C9 QBY 28 QBY C8 C8 C 0 1 Y N N 7.995 47.648 60.464 -6.670 0.058 -0.865 C8 QBY 29 QBY H221 H221 H 0 0 N N N 6.811 56.081 64.585 5.328 1.903 0.875 H221 QBY 30 QBY H222 H222 H 0 0 N N N 5.366 55.626 65.551 3.649 1.370 1.145 H222 QBY 31 QBY H191 H191 H 0 0 N N N 8.586 53.833 67.137 5.822 -1.193 -1.364 H191 QBY 32 QBY H192 H192 H 0 0 N N N 9.006 53.538 65.415 6.770 0.203 -0.788 H192 QBY 33 QBY H211 H211 H 0 0 N N N 6.805 57.638 66.356 5.230 0.793 3.045 H211 QBY 34 QBY H212 H212 H 0 0 N N N 6.308 56.404 67.563 4.407 -0.617 2.334 H212 QBY 35 QBY H201 H201 H 0 0 N N N 8.865 56.049 65.003 7.372 -1.722 0.572 H201 QBY 36 QBY H202 H202 H 0 0 N N N 10.124 55.636 66.215 5.658 -2.085 0.890 H202 QBY 37 QBY H16 H16 H 0 1 N N N 5.550 51.294 67.233 3.326 2.723 -0.381 H16 QBY 38 QBY H11C H11C H 0 0 N N N 7.217 52.261 60.660 2.368 -2.016 0.891 H11C QBY 39 QBY H12C H12C H 0 0 N N N 7.443 50.608 61.326 0.606 -2.040 1.143 H12C QBY 40 QBY HC1 HC1 H 0 1 N N N 5.086 51.046 60.789 1.566 -4.317 1.351 HC1 QBY 41 QBY HC2 HC2 H 0 1 N N N 5.319 50.814 62.555 0.466 -4.213 -0.045 HC2 QBY 42 QBY HC3 HC3 H 0 1 N N N 5.093 52.466 61.889 2.228 -4.189 -0.296 HC3 QBY 43 QBY H14 H14 H 0 1 N N N 7.501 47.124 66.389 -1.023 3.896 0.542 H14 QBY 44 QBY H4 H4 H 0 1 N N N 9.187 49.925 62.633 -1.286 -0.914 -0.622 H4 QBY 45 QBY H13 H13 H 0 1 N N N 8.988 46.168 64.689 -3.164 2.739 0.555 H13 QBY 46 QBY H61C H61C H 0 0 N N N 10.661 49.118 61.839 -4.553 1.404 1.345 H61C QBY 47 QBY H62C H62C H 0 0 N N N 11.260 47.637 61.018 -4.799 1.837 -0.364 H62C QBY 48 QBY H12 H12 H 0 1 N N N 10.430 49.669 59.182 -5.762 -0.449 2.344 H12 QBY 49 QBY H8 H8 H 0 1 N N N 7.776 47.033 61.324 -6.357 0.595 -1.748 H8 QBY 50 QBY H11 H11 H 0 1 N N N 8.713 49.853 57.472 -7.788 -1.847 2.282 H11 QBY 51 QBY H10 H10 H 0 1 N N N 6.524 48.706 57.595 -9.097 -2.027 0.204 H10 QBY 52 QBY H9 H9 H 0 1 N N N 6.062 47.266 59.619 -8.379 -0.809 -1.812 H9 QBY 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 QBY O1 C18 DOUB N N 1 QBY C18 N1 SING N N 2 QBY C18 C17 SING N N 3 QBY N1 C22 SING N N 4 QBY N1 C19 SING N N 5 QBY C22 C21 SING N N 6 QBY C21 O2 SING N N 7 QBY O2 C20 SING N N 8 QBY C20 C19 SING N N 9 QBY C17 C2 SING Y N 10 QBY C17 C16 DOUB Y N 11 QBY C2 S SING N N 12 QBY C2 C3 DOUB Y N 13 QBY S C1 SING N N 14 QBY C1 C SING N N 15 QBY C16 N SING Y N 16 QBY N C15 DOUB Y N 17 QBY C15 C3 SING Y N 18 QBY C15 C14 SING Y N 19 QBY C3 C4 SING Y N 20 QBY C14 C13 DOUB Y N 21 QBY C13 C5 SING Y N 22 QBY C5 C4 DOUB Y N 23 QBY C5 O SING N N 24 QBY O C6 SING N N 25 QBY C6 C7 SING N N 26 QBY C7 C12 SING Y N 27 QBY C7 C8 DOUB Y N 28 QBY C12 C11 DOUB Y N 29 QBY C11 C10 SING Y N 30 QBY C10 C9 DOUB Y N 31 QBY C9 C8 SING Y N 32 QBY C22 H221 SING N N 33 QBY C22 H222 SING N N 34 QBY C19 H191 SING N N 35 QBY C19 H192 SING N N 36 QBY C21 H211 SING N N 37 QBY C21 H212 SING N N 38 QBY C20 H201 SING N N 39 QBY C20 H202 SING N N 40 QBY C16 H16 SING N N 41 QBY C1 H11C SING N N 42 QBY C1 H12C SING N N 43 QBY C HC1 SING N N 44 QBY C HC2 SING N N 45 QBY C HC3 SING N N 46 QBY C14 H14 SING N N 47 QBY C4 H4 SING N N 48 QBY C13 H13 SING N N 49 QBY C6 H61C SING N N 50 QBY C6 H62C SING N N 51 QBY C12 H12 SING N N 52 QBY C8 H8 SING N N 53 QBY C11 H11 SING N N 54 QBY C10 H10 SING N N 55 QBY C9 H9 SING N N 56 # 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 QBY InChI InChI 1.03 "InChI=1S/C23H24N2O3S/c1-2-29-22-19-14-18(28-16-17-6-4-3-5-7-17)8-9-21(19)24-15-20(22)23(26)25-10-12-27-13-11-25/h3-9,14-15H,2,10-13,16H2,1H3" QBY InChIKey InChI 1.03 INDSTSRQMXNXSG-UHFFFAOYSA-N QBY SMILES_CANONICAL CACTVS 3.385 "CCSc1c(cnc2ccc(OCc3ccccc3)cc12)C(=O)N4CCOCC4" QBY SMILES CACTVS 3.385 "CCSc1c(cnc2ccc(OCc3ccccc3)cc12)C(=O)N4CCOCC4" QBY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCSc1c2cc(ccc2ncc1C(=O)N3CCOCC3)OCc4ccccc4" QBY SMILES "OpenEye OEToolkits" 1.7.6 "CCSc1c2cc(ccc2ncc1C(=O)N3CCOCC3)OCc4ccccc4" # 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 QBY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4-ethylsulfanyl-6-phenylmethoxy-quinolin-3-yl)-morpholin-4-yl-methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site QBY "Create component" 2016-04-06 EBI QBY "Initial release" 2017-02-15 RCSB #