data_FYH # _chem_comp.id FYH _chem_comp.name "3-(morpholin-4-ylmethyl)-~{N}-[4-(trifluoromethyloxy)phenyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 F3 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-17 _chem_comp.pdbx_modified_date 2018-09-07 _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 380.361 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FYH _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 6HD6 _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 FYH C2 C1 C 0 1 N N N 17.889 38.245 50.218 6.593 -1.052 -0.133 C2 FYH 1 FYH C41 C2 C 0 1 N N N 27.164 48.376 58.842 -6.935 -2.609 0.567 C41 FYH 2 FYH C44 C3 C 0 1 N N N 26.800 47.368 57.711 -6.307 -2.002 -0.690 C44 FYH 3 FYH C11 C4 C 0 1 Y N N 19.821 42.180 52.974 2.199 1.149 0.405 C11 FYH 4 FYH C12 C5 C 0 1 Y N N 18.425 41.997 52.926 2.717 0.190 -0.456 C12 FYH 5 FYH C14 C6 C 0 1 Y N N 17.818 41.175 51.953 4.031 -0.214 -0.328 C14 FYH 6 FYH C18 C7 C 0 1 N N N 21.761 43.191 54.183 -0.072 0.684 -0.133 C18 FYH 7 FYH C20 C8 C 0 1 Y N N 22.281 44.003 55.357 -1.454 1.145 -0.382 C20 FYH 8 FYH C21 C9 C 0 1 Y N N 23.338 44.926 55.208 -2.431 0.239 -0.799 C21 FYH 9 FYH C23 C10 C 0 1 Y N N 23.827 45.657 56.315 -3.719 0.675 -1.030 C23 FYH 10 FYH C24 C11 C 0 1 Y N N 23.241 45.434 57.572 -4.044 2.008 -0.849 C24 FYH 11 FYH C26 C12 C 0 1 Y N N 22.201 44.516 57.738 -3.080 2.911 -0.436 C26 FYH 12 FYH C28 C13 C 0 1 Y N N 21.731 43.799 56.633 -1.790 2.487 -0.197 C28 FYH 13 FYH C30 C14 C 0 1 N N N 24.980 46.675 56.122 -4.774 -0.301 -1.481 C30 FYH 14 FYH F1 F1 F 0 1 N N N 17.155 38.038 51.336 7.935 -1.344 0.137 F1 FYH 15 FYH F3 F2 F 0 1 N N N 19.032 37.536 50.341 6.475 -0.567 -1.439 F3 FYH 16 FYH F4 F3 F 0 1 N N N 17.249 37.750 49.132 5.826 -2.214 0.004 F4 FYH 17 FYH O5 O1 O 0 1 N N N 18.105 39.656 50.014 6.127 -0.063 0.787 O5 FYH 18 FYH C6 C15 C 0 1 Y N N 18.621 40.494 51.016 4.834 0.336 0.661 C6 FYH 19 FYH C7 C16 C 0 1 Y N N 20.010 40.657 51.082 4.317 1.293 1.522 C7 FYH 20 FYH C9 C17 C 0 1 Y N N 20.597 41.480 52.053 3.004 1.703 1.391 C9 FYH 21 FYH N16 N1 N 0 1 N N N 20.423 42.975 53.991 0.867 1.560 0.275 N16 FYH 22 FYH O19 O2 O 0 1 N N N 22.632 42.739 53.449 0.217 -0.486 -0.295 O19 FYH 23 FYH N33 N2 N 0 1 N N N 25.379 47.519 57.289 -5.442 -0.878 -0.306 N33 FYH 24 FYH C34 C18 C 0 1 N N N 24.403 47.638 58.416 -6.209 0.146 0.419 C34 FYH 25 FYH C37 C19 C 0 1 N N N 24.856 48.675 59.475 -6.837 -0.483 1.666 C37 FYH 26 FYH O40 O3 O 0 1 N N N 26.191 48.341 59.914 -7.650 -1.593 1.275 O40 FYH 27 FYH H1 H1 H 0 1 N N N 28.153 48.117 59.248 -7.622 -3.407 0.282 H1 FYH 28 FYH H2 H2 H 0 1 N N N 27.195 49.391 58.420 -6.151 -3.015 1.206 H2 FYH 29 FYH H3 H3 H 0 1 N N N 26.958 46.344 58.079 -5.714 -2.759 -1.203 H3 FYH 30 FYH H4 H4 H 0 1 N N N 27.453 47.550 56.844 -7.095 -1.645 -1.354 H4 FYH 31 FYH H5 H5 H 0 1 N N N 17.803 42.499 53.653 2.093 -0.238 -1.226 H5 FYH 32 FYH H6 H6 H 0 1 N N N 16.744 41.068 51.926 4.435 -0.960 -0.997 H6 FYH 33 FYH H7 H7 H 0 1 N N N 23.780 45.076 54.234 -2.178 -0.802 -0.941 H7 FYH 34 FYH H8 H8 H 0 1 N N N 23.602 45.984 58.428 -5.054 2.344 -1.031 H8 FYH 35 FYH H9 H9 H 0 1 N N N 21.763 44.361 58.713 -3.341 3.950 -0.297 H9 FYH 36 FYH H10 H10 H 0 1 N N N 20.936 43.080 56.763 -1.040 3.192 0.130 H10 FYH 37 FYH H11 H11 H 0 1 N N N 25.869 46.106 55.812 -5.509 0.216 -2.098 H11 FYH 38 FYH H12 H12 H 0 1 N N N 24.681 47.358 55.313 -4.308 -1.098 -2.061 H12 FYH 39 FYH H13 H13 H 0 1 N N N 20.640 40.140 50.373 4.942 1.722 2.291 H13 FYH 40 FYH H14 H14 H 0 1 N N N 21.672 41.573 52.088 2.602 2.449 2.061 H14 FYH 41 FYH H15 H15 H 0 1 N N N 19.802 43.423 54.634 0.620 2.476 0.479 H15 FYH 42 FYH H17 H17 H 0 1 N N N 23.429 47.949 58.010 -5.543 0.956 0.717 H17 FYH 43 FYH H18 H18 H 0 1 N N N 24.302 46.656 58.902 -6.995 0.537 -0.226 H18 FYH 44 FYH H19 H19 H 0 1 N N N 24.854 49.681 59.031 -6.050 -0.827 2.337 H19 FYH 45 FYH H20 H20 H 0 1 N N N 24.168 48.651 60.333 -7.453 0.257 2.176 H20 FYH 46 # 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 FYH F4 C2 SING N N 1 FYH O5 C2 SING N N 2 FYH O5 C6 SING N N 3 FYH C2 F3 SING N N 4 FYH C2 F1 SING N N 5 FYH C6 C7 DOUB Y N 6 FYH C6 C14 SING Y N 7 FYH C7 C9 SING Y N 8 FYH C14 C12 DOUB Y N 9 FYH C9 C11 DOUB Y N 10 FYH C12 C11 SING Y N 11 FYH C11 N16 SING N N 12 FYH O19 C18 DOUB N N 13 FYH N16 C18 SING N N 14 FYH C18 C20 SING N N 15 FYH C21 C20 DOUB Y N 16 FYH C21 C23 SING Y N 17 FYH C20 C28 SING Y N 18 FYH C30 C23 SING N N 19 FYH C30 N33 SING N N 20 FYH C23 C24 DOUB Y N 21 FYH C28 C26 DOUB Y N 22 FYH N33 C44 SING N N 23 FYH N33 C34 SING N N 24 FYH C24 C26 SING Y N 25 FYH C44 C41 SING N N 26 FYH C34 C37 SING N N 27 FYH C41 O40 SING N N 28 FYH C37 O40 SING N N 29 FYH C41 H1 SING N N 30 FYH C41 H2 SING N N 31 FYH C44 H3 SING N N 32 FYH C44 H4 SING N N 33 FYH C12 H5 SING N N 34 FYH C14 H6 SING N N 35 FYH C21 H7 SING N N 36 FYH C24 H8 SING N N 37 FYH C26 H9 SING N N 38 FYH C28 H10 SING N N 39 FYH C30 H11 SING N N 40 FYH C30 H12 SING N N 41 FYH C7 H13 SING N N 42 FYH C9 H14 SING N N 43 FYH N16 H15 SING N N 44 FYH C34 H17 SING N N 45 FYH C34 H18 SING N N 46 FYH C37 H19 SING N N 47 FYH C37 H20 SING N N 48 # 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 FYH InChI InChI 1.03 "InChI=1S/C19H19F3N2O3/c20-19(21,22)27-17-6-4-16(5-7-17)23-18(25)15-3-1-2-14(12-15)13-24-8-10-26-11-9-24/h1-7,12H,8-11,13H2,(H,23,25)" FYH InChIKey InChI 1.03 MYWULUKAXYAFSH-UHFFFAOYSA-N FYH SMILES_CANONICAL CACTVS 3.385 "FC(F)(F)Oc1ccc(NC(=O)c2cccc(CN3CCOCC3)c2)cc1" FYH SMILES CACTVS 3.385 "FC(F)(F)Oc1ccc(NC(=O)c2cccc(CN3CCOCC3)c2)cc1" FYH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(=O)Nc2ccc(cc2)OC(F)(F)F)CN3CCOCC3" FYH SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(=O)Nc2ccc(cc2)OC(F)(F)F)CN3CCOCC3" # 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 FYH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(morpholin-4-ylmethyl)-~{N}-[4-(trifluoromethyloxy)phenyl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FYH "Create component" 2018-08-17 EBI FYH "Initial release" 2018-09-12 RCSB #