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 
# 
