data_JAG # _chem_comp.id JAG _chem_comp.name "2-methyl-3-[4-[4-(trifluoromethyloxy)phenoxy]phenyl]-5,6,7,8-tetrahydro-3~{H}-quinolin-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H20 F3 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-30 _chem_comp.pdbx_modified_date 2020-07-17 _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 415.405 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JAG _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 6QKO _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 JAG F2 F1 F 0 1 N N N -65.200 -73.312 29.724 6.288 -0.901 -1.279 F2 JAG 1 JAG C22 C1 C 0 1 N N N -66.010 -72.375 29.275 5.830 -1.750 -0.265 C22 JAG 2 JAG F F2 F 0 1 N N N -67.219 -72.892 29.130 4.685 -2.424 -0.703 F JAG 3 JAG F1 F3 F 0 1 N N N -66.078 -71.398 30.176 6.827 -2.680 0.050 F1 JAG 4 JAG O2 O1 O 0 1 N N N -65.508 -71.903 28.006 5.514 -0.978 0.895 O2 JAG 5 JAG C19 C2 C 0 1 Y N N -65.380 -70.553 27.807 4.557 -0.022 0.759 C19 JAG 6 JAG C18 C3 C 0 1 Y N N -64.188 -69.898 28.139 4.201 0.763 1.846 C18 JAG 7 JAG C17 C4 C 0 1 Y N N -64.069 -68.513 27.961 3.230 1.734 1.708 C17 JAG 8 JAG C20 C5 C 0 1 Y N N -66.464 -69.832 27.306 3.940 0.171 -0.468 C20 JAG 9 JAG C21 C6 C 0 1 Y N N -66.344 -68.457 27.122 2.968 1.143 -0.607 C21 JAG 10 JAG C16 C7 C 0 1 Y N N -65.151 -67.784 27.442 2.609 1.925 0.482 C16 JAG 11 JAG O1 O2 O 0 1 N N N -65.099 -66.407 27.292 1.652 2.881 0.345 O1 JAG 12 JAG C13 C8 C 0 1 Y N N -66.014 -65.671 28.053 0.375 2.477 0.112 C13 JAG 13 JAG C12 C9 C 0 1 Y N N -66.451 -66.191 29.286 0.056 1.127 0.144 C12 JAG 14 JAG C11 C10 C 0 1 Y N N -67.377 -65.527 30.077 -1.242 0.720 -0.094 C11 JAG 15 JAG C14 C11 C 0 1 Y N N -66.552 -64.434 27.637 -0.612 3.415 -0.155 C14 JAG 16 JAG C15 C12 C 0 1 Y N N -67.489 -63.751 28.445 -1.909 3.002 -0.392 C15 JAG 17 JAG C10 C13 C 0 1 Y N N -67.906 -64.303 29.667 -2.223 1.656 -0.364 C10 JAG 18 JAG C7 C14 C 0 1 N N S -68.897 -63.643 30.572 -3.639 1.209 -0.623 C7 JAG 19 JAG C8 C15 C 0 1 N N N -68.564 -62.365 31.281 -4.185 0.600 0.653 C8 JAG 20 JAG O O3 O 0 1 N N N -67.457 -61.793 31.119 -4.234 1.237 1.686 O JAG 21 JAG C5 C16 C 0 1 N N N -69.609 -61.786 32.178 -4.637 -0.746 0.593 C5 JAG 22 JAG C C17 C 0 1 N N N -69.386 -60.487 32.938 -5.152 -1.337 1.881 C JAG 23 JAG C6 C18 C 0 1 N N N -70.252 -64.260 30.825 -3.635 0.299 -1.835 C6 JAG 24 JAG C9 C19 C 0 1 N N N -70.699 -65.547 30.174 -3.108 0.784 -3.161 C9 JAG 25 JAG N N1 N 0 1 N N N -71.137 -63.675 31.653 -4.091 -0.899 -1.706 N JAG 26 JAG C4 C20 C 0 1 N N N -70.912 -62.518 32.318 -4.584 -1.432 -0.567 C4 JAG 27 JAG C3 C21 C 0 1 N N N -71.990 -61.942 33.230 -5.090 -2.853 -0.680 C3 JAG 28 JAG C2 C22 C 0 1 N N N -72.017 -60.401 33.237 -5.186 -3.509 0.694 C2 JAG 29 JAG C1 C23 C 0 1 N N N -70.677 -59.661 33.039 -5.992 -2.582 1.611 C1 JAG 30 JAG H1 H1 H 0 1 N N N -63.356 -70.463 28.534 4.685 0.614 2.800 H1 JAG 31 JAG H2 H2 H 0 1 N N N -63.150 -68.009 28.222 2.953 2.345 2.554 H2 JAG 32 JAG H3 H3 H 0 1 N N N -67.388 -70.336 27.063 4.220 -0.437 -1.315 H3 JAG 33 JAG H4 H4 H 0 1 N N N -67.180 -67.899 26.727 2.488 1.294 -1.562 H4 JAG 34 JAG H5 H5 H 0 1 N N N -66.053 -67.136 29.626 0.822 0.396 0.355 H5 JAG 35 JAG H6 H6 H 0 1 N N N -67.690 -65.960 31.016 -1.491 -0.331 -0.069 H6 JAG 36 JAG H7 H7 H 0 1 N N N -66.245 -64.006 26.694 -0.367 4.467 -0.176 H7 JAG 37 JAG H8 H8 H 0 1 N N N -67.886 -62.800 28.121 -2.678 3.732 -0.599 H8 JAG 38 JAG H9 H9 H 0 1 N N N -69.306 -63.075 29.723 -4.235 2.090 -0.860 H9 JAG 39 JAG H10 H10 H 0 1 N N N -69.033 -60.723 33.953 -4.307 -1.605 2.515 H10 JAG 40 JAG H11 H11 H 0 1 N N N -68.623 -59.893 32.414 -5.764 -0.596 2.395 H11 JAG 41 JAG H12 H12 H 0 1 N N N -71.718 -65.792 30.507 -2.041 0.570 -3.229 H12 JAG 42 JAG H13 H13 H 0 1 N N N -70.689 -65.427 29.081 -3.633 0.274 -3.969 H13 JAG 43 JAG H14 H14 H 0 1 N N N -70.015 -66.359 30.460 -3.268 1.859 -3.244 H14 JAG 44 JAG H15 H15 H 0 1 N N N -72.970 -62.308 32.888 -6.076 -2.847 -1.144 H15 JAG 45 JAG H16 H16 H 0 1 N N N -71.805 -62.293 34.256 -4.405 -3.428 -1.304 H16 JAG 46 JAG H17 H17 H 0 1 N N N -72.428 -60.084 34.207 -5.690 -4.471 0.608 H17 JAG 47 JAG H18 H18 H 0 1 N N N -70.557 -58.975 33.891 -6.209 -3.091 2.551 H18 JAG 48 JAG H19 H19 H 0 1 N N N -72.692 -60.080 32.430 -4.186 -3.653 1.103 H19 JAG 49 JAG H20 H20 H 0 1 N N N -70.763 -59.079 32.109 -6.924 -2.299 1.122 H20 JAG 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 JAG C21 C20 DOUB Y N 1 JAG C21 C16 SING Y N 2 JAG O1 C16 SING N N 3 JAG O1 C13 SING N N 4 JAG C20 C19 SING Y N 5 JAG C16 C17 DOUB Y N 6 JAG C14 C13 DOUB Y N 7 JAG C14 C15 SING Y N 8 JAG C19 O2 SING N N 9 JAG C19 C18 DOUB Y N 10 JAG C17 C18 SING Y N 11 JAG O2 C22 SING N N 12 JAG C13 C12 SING Y N 13 JAG C15 C10 DOUB Y N 14 JAG F C22 SING N N 15 JAG C22 F2 SING N N 16 JAG C22 F1 SING N N 17 JAG C12 C11 DOUB Y N 18 JAG C10 C11 SING Y N 19 JAG C10 C7 SING N N 20 JAG C9 C6 SING N N 21 JAG C7 C6 SING N N 22 JAG C7 C8 SING N N 23 JAG C6 N DOUB N N 24 JAG O C8 DOUB N N 25 JAG C8 C5 SING N N 26 JAG N C4 SING N N 27 JAG C5 C4 DOUB N N 28 JAG C5 C SING N N 29 JAG C4 C3 SING N N 30 JAG C C1 SING N N 31 JAG C1 C2 SING N N 32 JAG C3 C2 SING N N 33 JAG C18 H1 SING N N 34 JAG C17 H2 SING N N 35 JAG C20 H3 SING N N 36 JAG C21 H4 SING N N 37 JAG C12 H5 SING N N 38 JAG C11 H6 SING N N 39 JAG C14 H7 SING N N 40 JAG C15 H8 SING N N 41 JAG C7 H9 SING N N 42 JAG C H10 SING N N 43 JAG C H11 SING N N 44 JAG C9 H12 SING N N 45 JAG C9 H13 SING N N 46 JAG C9 H14 SING N N 47 JAG C3 H15 SING N N 48 JAG C3 H16 SING N N 49 JAG C2 H17 SING N N 50 JAG C1 H18 SING N N 51 JAG C2 H19 SING N N 52 JAG C1 H20 SING N N 53 # # 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 JAG InChI InChI 1.03 "InChI=1S/C23H20F3NO3/c1-14-21(22(28)19-4-2-3-5-20(19)27-14)15-6-8-16(9-7-15)29-17-10-12-18(13-11-17)30-23(24,25)26/h6-13,21H,2-5H2,1H3/t21-/m1/s1" JAG InChIKey InChI 1.03 VUKDUSVBXDIIJP-OAQYLSRUSA-N JAG SMILES_CANONICAL CACTVS 3.385 "CC1=NC2=C(CCCC2)C(=O)[C@H]1c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3" JAG SMILES CACTVS 3.385 "CC1=NC2=C(CCCC2)C(=O)[CH]1c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3" JAG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=NC2=C(CCCC2)C(=O)C1c3ccc(cc3)Oc4ccc(cc4)OC(F)(F)F" JAG SMILES "OpenEye OEToolkits" 2.0.7 "CC1=NC2=C(CCCC2)C(=O)C1c3ccc(cc3)Oc4ccc(cc4)OC(F)(F)F" # _pdbx_chem_comp_identifier.comp_id JAG _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "2-methyl-3-[4-[4-(trifluoromethyloxy)phenoxy]phenyl]-5,6,7,8-tetrahydro-3~{H}-quinolin-4-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 JAG "Create component" 2019-01-30 RCSB JAG "Initial release" 2020-07-22 RCSB ##