data_G9E # _chem_comp.id G9E _chem_comp.name "[2-azanyl-4-(trifluoromethyloxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-yl]methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H21 F3 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-07 _chem_comp.pdbx_modified_date 2019-02-22 _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 446.422 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G9E _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 6HKN _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 G9E C4 C1 C 0 1 Y N N -0.809 -36.081 -11.675 -3.194 -0.091 1.157 C4 G9E 1 G9E C5 C2 C 0 1 Y N N -2.004 -35.466 -11.937 -4.247 0.611 0.646 C5 G9E 2 G9E C6 C3 C 0 1 Y N N -2.892 -35.169 -10.900 -4.988 0.098 -0.415 C6 G9E 3 G9E C8 C4 C 0 1 N N N -4.244 -33.191 -10.893 -6.315 2.066 -0.301 C8 G9E 4 G9E C13 C5 C 0 1 Y N N -1.351 -36.136 -9.295 -3.598 -1.858 -0.453 C13 G9E 5 G9E C17 C6 C 0 1 N N N 2.333 -40.237 -10.550 0.810 -0.015 -0.186 C17 G9E 6 G9E C20 C7 C 0 1 N N N -0.319 -39.271 -9.818 0.673 -2.282 1.687 C20 G9E 7 G9E C21 C8 C 0 1 Y N N 1.358 -42.105 -11.731 3.182 -0.574 -0.648 C21 G9E 8 G9E C26 C9 C 0 1 Y N N 2.321 -45.637 -12.428 6.592 0.822 -1.029 C26 G9E 9 G9E O1 O1 O 0 1 N N N 1.807 -36.373 -10.128 -1.866 -3.231 1.547 O1 G9E 10 G9E C2 C10 C 0 1 N N N 0.813 -37.076 -10.111 -1.710 -2.088 1.161 C2 G9E 11 G9E C3 C11 C 0 1 Y N N -0.468 -36.422 -10.361 -2.850 -1.333 0.615 C3 G9E 12 G9E O7 O2 O 0 1 N N N -4.078 -34.572 -11.192 -6.034 0.806 -0.914 O7 G9E 13 G9E F9 F1 F 0 1 N N N -4.129 -32.955 -9.518 -5.202 2.903 -0.424 F9 G9E 14 G9E F10 F2 F 0 1 N N N -5.506 -32.803 -11.325 -7.415 2.656 -0.933 F10 G9E 15 G9E F11 F3 F 0 1 N N N -3.286 -32.455 -11.572 -6.605 1.871 1.054 F11 G9E 16 G9E C12 C12 C 0 1 Y N N -2.563 -35.510 -9.585 -4.662 -1.131 -0.966 C12 G9E 17 G9E N14 N1 N 0 1 N N N -1.043 -36.480 -7.974 -3.265 -3.091 -0.999 N14 G9E 18 G9E N15 N2 N 0 1 N N N 0.872 -38.400 -9.846 -0.493 -1.513 1.232 N15 G9E 19 G9E C16 C13 C 0 1 N N N 2.153 -39.081 -9.569 -0.308 -0.104 0.857 C16 G9E 20 G9E C18 C14 C 0 1 N N N 1.087 -41.113 -10.630 2.069 -0.690 0.362 C18 G9E 21 G9E C19 C15 C 0 1 N N N -0.131 -40.277 -10.941 1.780 -2.168 0.635 C19 G9E 22 G9E N22 N3 N 0 1 Y N N 1.302 -41.695 -12.994 3.052 -1.086 -1.856 N22 G9E 23 G9E C23 C16 C 0 1 Y N N 1.555 -42.504 -14.012 4.017 -0.989 -2.759 C23 G9E 24 G9E N24 N4 N 0 1 Y N N 1.875 -43.772 -13.856 5.157 -0.385 -2.520 N24 G9E 25 G9E C25 C17 C 0 1 Y N N 1.973 -44.292 -12.624 5.389 0.169 -1.323 C25 G9E 26 G9E C27 C18 C 0 1 Y N N 2.424 -46.148 -11.144 6.775 1.373 0.221 C27 G9E 27 G9E O28 O3 O 0 1 N N N 2.759 -47.451 -10.953 7.941 2.007 0.509 O28 G9E 28 G9E C29 C19 C 0 1 N N N 3.975 -47.724 -10.250 8.072 2.558 1.821 C29 G9E 29 G9E C30 C20 C 0 1 Y N N 2.162 -45.331 -10.035 5.776 1.288 1.196 C30 G9E 30 G9E C31 C21 C 0 1 Y N N 1.820 -44.025 -10.195 4.595 0.664 0.933 C31 G9E 31 G9E C32 C22 C 0 1 Y N N 1.713 -43.455 -11.486 4.379 0.087 -0.327 C32 G9E 32 G9E H1 H1 H 0 1 N N N -0.128 -36.303 -12.484 -2.622 0.317 1.978 H1 G9E 33 G9E H2 H2 H 0 1 N N N -2.262 -35.208 -12.954 -4.508 1.570 1.068 H2 G9E 34 G9E H3 H3 H 0 1 N N N 3.182 -40.855 -10.220 0.496 -0.519 -1.100 H3 G9E 35 G9E H4 H4 H 0 1 N N N 2.544 -39.827 -11.549 1.023 1.032 -0.403 H4 G9E 36 G9E H5 H5 H 0 1 N N N -1.230 -38.678 -9.985 1.028 -1.880 2.636 H5 G9E 37 G9E H6 H6 H 0 1 N N N -0.391 -39.788 -8.850 0.394 -3.328 1.815 H6 G9E 38 G9E H7 H7 H 0 1 N N N 2.509 -46.275 -13.279 7.370 0.892 -1.775 H7 G9E 39 G9E H8 H8 H 0 1 N N N -3.254 -35.287 -8.786 -5.239 -1.525 -1.789 H8 G9E 40 G9E H9 H9 H 0 1 N N N -1.789 -36.195 -7.372 -2.473 -3.559 -0.694 H9 G9E 41 G9E H10 H10 H 0 1 N N N -0.921 -37.470 -7.907 -3.826 -3.484 -1.686 H10 G9E 42 G9E H11 H11 H 0 1 N N N 2.147 -39.470 -8.540 -0.033 0.475 1.738 H11 G9E 43 G9E H12 H12 H 0 1 N N N 2.982 -38.367 -9.687 -1.234 0.286 0.435 H12 G9E 44 G9E H13 H13 H 0 1 N N N 0.944 -41.642 -9.676 2.369 -0.202 1.289 H13 G9E 45 G9E H14 H14 H 0 1 N N N 0.015 -39.747 -11.894 2.684 -2.654 1.003 H14 G9E 46 G9E H15 H15 H 0 1 N N N -1.018 -40.924 -11.013 1.457 -2.651 -0.287 H15 G9E 47 G9E H16 H16 H 0 1 N N N 1.496 -42.106 -15.014 3.859 -1.427 -3.734 H16 G9E 48 G9E H17 H17 H 0 1 N N N 4.117 -48.812 -10.170 7.288 3.298 1.985 H17 G9E 49 G9E H18 H18 H 0 1 N N N 4.821 -47.283 -10.797 7.981 1.762 2.560 H18 G9E 50 G9E H19 H19 H 0 1 N N N 3.922 -47.287 -9.242 9.048 3.035 1.919 H19 G9E 51 G9E H20 H20 H 0 1 N N N 2.233 -45.745 -9.040 5.942 1.727 2.168 H20 G9E 52 G9E H21 H21 H 0 1 N N N 1.627 -43.414 -9.325 3.832 0.606 1.695 H21 G9E 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 G9E C23 N24 DOUB Y N 1 G9E C23 N22 SING Y N 2 G9E N24 C25 SING Y N 3 G9E N22 C21 DOUB Y N 4 G9E C25 C26 DOUB Y N 5 G9E C25 C32 SING Y N 6 G9E C26 C27 SING Y N 7 G9E C5 C4 DOUB Y N 8 G9E C5 C6 SING Y N 9 G9E C21 C32 SING Y N 10 G9E C21 C18 SING N N 11 G9E C4 C3 SING Y N 12 G9E F11 C8 SING N N 13 G9E C32 C31 DOUB Y N 14 G9E F10 C8 SING N N 15 G9E O7 C6 SING N N 16 G9E O7 C8 SING N N 17 G9E C27 O28 SING N N 18 G9E C27 C30 DOUB Y N 19 G9E O28 C29 SING N N 20 G9E C19 C18 SING N N 21 G9E C19 C20 SING N N 22 G9E C6 C12 DOUB Y N 23 G9E C8 F9 SING N N 24 G9E C18 C17 SING N N 25 G9E C17 C16 SING N N 26 G9E C3 C2 SING N N 27 G9E C3 C13 DOUB Y N 28 G9E C31 C30 SING Y N 29 G9E O1 C2 DOUB N N 30 G9E C2 N15 SING N N 31 G9E N15 C20 SING N N 32 G9E N15 C16 SING N N 33 G9E C12 C13 SING Y N 34 G9E C13 N14 SING N N 35 G9E C4 H1 SING N N 36 G9E C5 H2 SING N N 37 G9E C17 H3 SING N N 38 G9E C17 H4 SING N N 39 G9E C20 H5 SING N N 40 G9E C20 H6 SING N N 41 G9E C26 H7 SING N N 42 G9E C12 H8 SING N N 43 G9E N14 H9 SING N N 44 G9E N14 H10 SING N N 45 G9E C16 H11 SING N N 46 G9E C16 H12 SING N N 47 G9E C18 H13 SING N N 48 G9E C19 H14 SING N N 49 G9E C19 H15 SING N N 50 G9E C23 H16 SING N N 51 G9E C29 H17 SING N N 52 G9E C29 H18 SING N N 53 G9E C29 H19 SING N N 54 G9E C30 H20 SING N N 55 G9E C31 H21 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 G9E InChI InChI 1.03 "InChI=1S/C22H21F3N4O3/c1-31-14-2-5-17-19(11-14)27-12-28-20(17)13-6-8-29(9-7-13)21(30)16-4-3-15(10-18(16)26)32-22(23,24)25/h2-5,10-13H,6-9,26H2,1H3" G9E InChIKey InChI 1.03 UCMVZMXGBOBQEZ-UHFFFAOYSA-N G9E SMILES_CANONICAL CACTVS 3.385 "COc1ccc2c(c1)ncnc2C3CCN(CC3)C(=O)c4ccc(OC(F)(F)F)cc4N" G9E SMILES CACTVS 3.385 "COc1ccc2c(c1)ncnc2C3CCN(CC3)C(=O)c4ccc(OC(F)(F)F)cc4N" G9E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc2c(c1)ncnc2C3CCN(CC3)C(=O)c4ccc(cc4N)OC(F)(F)F" G9E SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc2c(c1)ncnc2C3CCN(CC3)C(=O)c4ccc(cc4N)OC(F)(F)F" # _pdbx_chem_comp_identifier.comp_id G9E _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "[2-azanyl-4-(trifluoromethyloxy)phenyl]-[4-(7-methoxyquinazolin-4-yl)piperidin-1-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 G9E "Create component" 2018-09-07 EBI G9E "Initial release" 2019-02-27 RCSB ##