data_M6U
# 
_chem_comp.id                                    M6U 
_chem_comp.name                                  "N-(4-ethylpyridin-3-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H14 F3 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-15 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        309.286 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     M6U 
_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        7GDF 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
M6U N1  N1  N 0 1 N N N N N N 7.715  -0.794 20.567 2.135  0.939  -0.218 N1  M6U 1  
M6U C4  C1  C 0 1 Y N N N N N 5.868  1.323  17.543 4.690  -2.062 0.987  C4  M6U 2  
M6U C5  C2  C 0 1 Y N N N N N 7.546  -0.065 18.237 2.710  -0.909 1.235  C5  M6U 3  
M6U C6  C3  C 0 1 Y N N N N N 7.081  -0.050 19.549 3.019  -0.075 0.169  C6  M6U 4  
M6U C7  C4  C 0 1 N N N N N N 8.892  -0.487 21.145 0.821  0.830  0.061  C7  M6U 5  
M6U C8  C5  C 0 1 N N N N N N 9.335  -1.456 22.222 -0.111 1.975  -0.240 C8  M6U 6  
M6U C10 C6  C 0 1 Y N N N N N 10.423 -0.050 24.032 -2.216 2.414  1.033  C10 M6U 7  
M6U C13 C7  C 0 1 Y N N N N N 12.839 -0.810 23.037 -3.280 0.128  0.012  C13 M6U 8  
M6U F2  F1  F 0 1 N N N N N N 15.034 -0.311 22.390 -4.506 -0.855 -1.766 F2  M6U 9  
M6U C14 C8  C 0 1 N N N N N N 14.134 -1.282 22.432 -3.853 -1.141 -0.562 C14 M6U 10 
M6U F   F2  F 0 1 N N N N N N 14.654 -2.309 23.106 -2.820 -2.055 -0.798 F   M6U 11 
M6U F1  F3  F 0 1 N N N N N N 13.994 -1.677 21.164 -4.766 -1.693 0.344  F1  M6U 12 
M6U C12 C9  C 0 1 Y N N N N N 12.811 0.069  24.110 -4.043 0.894  0.873  C12 M6U 13 
M6U C11 C10 C 0 1 Y N N N N N 11.579 0.449  24.612 -3.506 2.060  1.397  C11 M6U 14 
M6U N2  N2  N 0 1 Y N N N N N 11.732 -1.306 22.463 -2.059 0.501  -0.320 N2  M6U 15 
M6U C9  C11 C 0 1 Y N N N N N 10.542 -0.924 22.955 -1.514 1.601  0.163  C9  M6U 16 
M6U O   O1  O 0 1 N N N N N N 9.552  0.510  20.861 0.388  -0.190 0.554  O   M6U 17 
M6U C2  C12 C 0 1 Y N N N N N 5.952  0.724  19.853 4.220  -0.261 -0.510 C2  M6U 18 
M6U C1  C13 C 0 1 N N N N N N 5.442  0.879  21.269 4.596  0.621  -1.672 C1  M6U 19 
M6U C   C14 C 0 1 N N N N N N 5.109  2.306  21.651 5.266  1.894  -1.151 C   M6U 20 
M6U N   N3  N 0 1 Y N N N N N 6.960  0.610  17.244 3.543  -1.862 1.605  N   M6U 21 
M6U C3  C15 C 0 1 Y N N N N N 5.336  1.411  18.812 5.067  -1.271 -0.084 C3  M6U 22 
M6U H1  H1  H 0 1 N N N N N N 7.250  -1.620 20.886 2.468  1.722  -0.683 H1  M6U 23 
M6U H2  H2  H 0 1 N N N N N N 5.376  1.860  16.746 5.346  -2.851 1.323  H2  M6U 24 
M6U H3  H3  H 0 1 N N N N N N 8.424  -0.651 18.011 1.782  -0.774 1.769  H3  M6U 25 
M6U H4  H4  H 0 1 N N N N N N 8.513  -1.601 22.938 0.204  2.857  0.319  H4  M6U 26 
M6U H5  H5  H 0 1 N N N N N N 9.591  -2.420 21.758 -0.086 2.194  -1.308 H5  M6U 27 
M6U H6  H6  H 0 1 N N N N N N 9.451  0.233  24.408 -1.766 3.316  1.421  H6  M6U 28 
M6U H7  H7  H 0 1 N N N N N N 13.726 0.446  24.542 -5.042 0.584  1.141  H7  M6U 29 
M6U H8  H8  H 0 1 N N N N N N 11.518 1.129  25.449 -4.079 2.678  2.072  H8  M6U 30 
M6U H9  H9  H 0 1 N N N N N N 4.532  0.271  21.377 5.287  0.088  -2.325 H9  M6U 31 
M6U H10 H10 H 0 1 N N N N N N 6.215  0.508  21.958 3.698  0.886  -2.232 H10 M6U 32 
M6U H11 H11 H 0 1 N N N N N N 4.747  2.333  22.689 6.163  1.629  -0.591 H11 M6U 33 
M6U H12 H12 H 0 1 N N N N N N 6.011  2.930  21.561 5.537  2.532  -1.992 H12 M6U 34 
M6U H13 H13 H 0 1 N N N N N N 4.327  2.692  20.980 4.575  2.427  -0.498 H13 M6U 35 
M6U H14 H14 H 0 1 N N N N N N 4.453  2.005  18.995 6.010  -1.440 -0.581 H14 M6U 36 
# 
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 
M6U N   C4  DOUB Y N 1  
M6U N   C5  SING Y N 2  
M6U C4  C3  SING Y N 3  
M6U C5  C6  DOUB Y N 4  
M6U C3  C2  DOUB Y N 5  
M6U C6  C2  SING Y N 6  
M6U C6  N1  SING N N 7  
M6U C2  C1  SING N N 8  
M6U N1  C7  SING N N 9  
M6U O   C7  DOUB N N 10 
M6U C7  C8  SING N N 11 
M6U F1  C14 SING N N 12 
M6U C1  C   SING N N 13 
M6U C8  C9  SING N N 14 
M6U F2  C14 SING N N 15 
M6U C14 C13 SING N N 16 
M6U C14 F   SING N N 17 
M6U N2  C9  DOUB Y N 18 
M6U N2  C13 SING Y N 19 
M6U C9  C10 SING Y N 20 
M6U C13 C12 DOUB Y N 21 
M6U C10 C11 DOUB Y N 22 
M6U C12 C11 SING Y N 23 
M6U N1  H1  SING N N 24 
M6U C4  H2  SING N N 25 
M6U C5  H3  SING N N 26 
M6U C8  H4  SING N N 27 
M6U C8  H5  SING N N 28 
M6U C10 H6  SING N N 29 
M6U C12 H7  SING N N 30 
M6U C11 H8  SING N N 31 
M6U C1  H9  SING N N 32 
M6U C1  H10 SING N N 33 
M6U C   H11 SING N N 34 
M6U C   H12 SING N N 35 
M6U C   H13 SING N N 36 
M6U C3  H14 SING N N 37 
# 
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 
M6U SMILES           ACDLabs              12.01 "FC(F)(F)c1cccc(CC(=O)Nc2cnccc2CC)n1"                                                                              
M6U InChI            InChI                1.06  "InChI=1S/C15H14F3N3O/c1-2-10-6-7-19-9-12(10)21-14(22)8-11-4-3-5-13(20-11)15(16,17)18/h3-7,9H,2,8H2,1H3,(H,21,22)" 
M6U InChIKey         InChI                1.06  WFXWGHHTPVLTRG-UHFFFAOYSA-N                                                                                        
M6U SMILES_CANONICAL CACTVS               3.385 "CCc1ccncc1NC(=O)Cc2cccc(n2)C(F)(F)F"                                                                              
M6U SMILES           CACTVS               3.385 "CCc1ccncc1NC(=O)Cc2cccc(n2)C(F)(F)F"                                                                              
M6U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1ccncc1NC(=O)Cc2cccc(n2)C(F)(F)F"                                                                              
M6U SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1ccncc1NC(=O)Cc2cccc(n2)C(F)(F)F"                                                                              
# 
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 
M6U "SYSTEMATIC NAME" ACDLabs              12.01 "N-(4-ethylpyridin-3-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]acetamide"     
M6U "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(4-ethylpyridin-3-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
M6U "Create component" 2023-08-15 RCSB 
M6U "Initial release"  2023-11-08 RCSB 
# 
