data_A1AHH
# 
_chem_comp.id                                    A1AHH 
_chem_comp.name                                  "2-(4-cyclopropylphenyl)-N-{(1R)-1-[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]ethyl}acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H21 F3 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-08 
_chem_comp.pdbx_modified_date                    2024-04-19 
_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                        378.388 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AHH 
_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        9AYH 
_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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1AHH C10 C1  C 0 1 N N N N N N 131.834 133.179 135.731 9.197  1.616  0.342  C10 A1AHH 1  
A1AHH C13 C2  C 0 1 Y N N N N N 132.801 129.800 134.689 6.471  -0.303 -1.148 C13 A1AHH 2  
A1AHH C15 C3  C 0 1 Y N N N N N 133.367 128.391 134.911 5.132  -0.231 -1.486 C15 A1AHH 3  
A1AHH C17 C4  C 0 1 N N N N N N 135.246 126.791 135.923 2.807  0.609  -1.092 C17 A1AHH 4  
A1AHH C20 C5  C 0 1 Y N N N N N 134.769 124.575 139.735 -1.455 -1.290 0.257  C20 A1AHH 5  
A1AHH C21 C6  C 0 1 N N N N N N 134.503 126.770 140.918 0.076  -2.973 -0.729 C21 A1AHH 6  
A1AHH C22 C7  C 0 1 Y N N N N N 136.292 124.396 139.776 -2.214 -1.849 1.268  C22 A1AHH 7  
A1AHH C24 C8  C 0 1 Y N N N N N 135.982 121.828 139.904 -4.064 -0.554 0.503  C24 A1AHH 8  
A1AHH C26 C9  C 0 1 N N N N N N 137.644 120.357 139.116 -5.820 0.793  -0.366 C26 A1AHH 9  
A1AHH C08 C10 C 0 1 N N N N N N 132.977 132.437 135.031 8.403  0.308  0.321  C08 A1AHH 10 
A1AHH C09 C11 C 0 1 N N N N N N 133.255 133.735 135.795 8.828  0.923  1.656  C09 A1AHH 11 
A1AHH C11 C12 C 0 1 Y N N N N N 133.542 131.021 135.254 6.944  0.386  -0.047 C11 A1AHH 12 
A1AHH C12 C13 C 0 1 Y N N N N N 134.849 130.835 136.038 6.078  1.147  0.716  C12 A1AHH 13 
A1AHH C14 C14 C 0 1 Y N N N N N 135.415 129.426 136.261 4.740  1.219  0.378  C14 A1AHH 14 
A1AHH C16 C15 C 0 1 Y N N N N N 134.672 128.206 135.697 4.266  0.530  -0.723 C16 A1AHH 15 
A1AHH C18 C16 C 0 1 N N N N N N 134.556 126.138 137.140 2.053  -0.493 -0.394 C18 A1AHH 16 
A1AHH C19 C17 C 0 1 N N R N N N 134.201 125.990 139.636 -0.011 -1.691 0.101  C19 A1AHH 17 
A1AHH C23 C18 C 0 1 Y N N N N N 136.884 123.023 139.862 -3.542 -1.480 1.401  C23 A1AHH 18 
A1AHH C25 C19 C 0 1 Y N N N N N 134.457 122.010 139.857 -3.240 -0.037 -0.486 C25 A1AHH 19 
A1AHH C27 C20 C 0 1 N N N N N N 137.764 118.866 138.764 -7.294 1.109  -0.107 C27 A1AHH 20 
A1AHH F01 F1  F 0 1 N N N N N N 137.109 118.625 137.589 -8.050 -0.063 -0.218 F01 A1AHH 21 
A1AHH F02 F2  F 0 1 N N N N N N 137.192 118.127 139.760 -7.439 1.637  1.181  F02 A1AHH 22 
A1AHH F03 F3  F 0 1 N N N N N N 139.083 118.530 138.638 -7.743 2.044  -1.046 F03 A1AHH 23 
A1AHH N06 N1  N 0 1 N N N N N N 134.850 126.619 138.498 0.723  -0.619 -0.576 N06 A1AHH 24 
A1AHH N07 N2  N 0 1 Y N N N N N 133.871 123.384 139.770 -1.981 -0.414 -0.578 N07 A1AHH 25 
A1AHH O04 O1  O 0 1 N N N N N N 133.781 125.252 136.979 2.641  -1.267 0.331  O04 A1AHH 26 
A1AHH O05 O2  O 0 1 N N N N N N 136.544 120.537 139.982 -5.362 -0.162 0.594  O05 A1AHH 27 
A1AHH H1  H1  H 0 1 N N N N N N 131.068 133.696 135.135 10.240 1.576  0.028  H1  A1AHH 28 
A1AHH H2  H2  H 0 1 N N N N N N 131.370 132.750 136.632 8.664  2.533  0.090  H2  A1AHH 29 
A1AHH H3  H3  H 0 1 N N N N N N 131.883 129.933 134.136 7.146  -0.901 -1.742 H3  A1AHH 30 
A1AHH H4  H4  H 0 1 N N N N N N 132.848 127.531 134.515 4.763  -0.770 -2.346 H4  A1AHH 31 
A1AHH H5  H5  H 0 1 N N N N N N 135.067 126.177 135.028 2.407  1.575  -0.784 H5  A1AHH 32 
A1AHH H6  H6  H 0 1 N N N N N N 136.328 126.861 136.110 2.699  0.497  -2.171 H6  A1AHH 33 
A1AHH H7  H7  H 0 1 N N N N N N 134.006 126.283 141.770 -0.470 -3.770 -0.224 H7  A1AHH 34 
A1AHH H8  H8  H 0 1 N N N N N N 135.590 126.788 141.089 -0.360 -2.800 -1.712 H8  A1AHH 35 
A1AHH H9  H9  H 0 1 N N N N N N 134.131 127.800 140.817 1.121  -3.263 -0.841 H9  A1AHH 36 
A1AHH H10 H10 H 0 1 N N N N N N 136.938 125.261 139.743 -1.775 -2.566 1.947  H10 A1AHH 37 
A1AHH H11 H11 H 0 1 N N N N N N 138.565 120.694 139.615 -5.708 0.382  -1.369 H11 A1AHH 38 
A1AHH H12 H12 H 0 1 N N N N N N 137.490 120.942 138.197 -5.232 1.706  -0.279 H12 A1AHH 39 
A1AHH H13 H13 H 0 1 N N N N N N 132.943 132.648 133.952 8.923  -0.591 -0.008 H13 A1AHH 40 
A1AHH H14 H14 H 0 1 N N N N N N 133.814 133.707 136.742 9.629  0.428  2.205  H14 A1AHH 41 
A1AHH H15 H15 H 0 1 N N N N N N 133.512 134.652 135.245 8.053  1.384  2.268  H15 A1AHH 42 
A1AHH H16 H16 H 0 1 N N N N N N 135.370 131.695 136.432 6.448  1.686  1.576  H16 A1AHH 43 
A1AHH H17 H17 H 0 1 N N N N N N 136.334 129.293 136.813 4.063  1.813  0.975  H17 A1AHH 44 
A1AHH H18 H18 H 0 1 N N N N N N 133.113 125.941 139.483 0.426  -1.864 1.085  H18 A1AHH 45 
A1AHH H19 H19 H 0 1 N N N N N N 137.956 122.895 139.894 -4.158 -1.901 2.182  H19 A1AHH 46 
A1AHH H20 H20 H 0 1 N N N N N N 133.809 121.147 139.887 -3.635 0.683  -1.188 H20 A1AHH 47 
A1AHH H21 H21 H 0 1 N N N N N N 135.492 127.373 138.637 0.252  -0.001 -1.156 H21 A1AHH 48 
# 
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 
A1AHH C13 C15 DOUB Y N 1  
A1AHH C13 C11 SING Y N 2  
A1AHH C15 C16 SING Y N 3  
A1AHH C08 C11 SING N N 4  
A1AHH C08 C10 SING N N 5  
A1AHH C08 C09 SING N N 6  
A1AHH C11 C12 DOUB Y N 7  
A1AHH C16 C17 SING N N 8  
A1AHH C16 C14 DOUB Y N 9  
A1AHH C10 C09 SING N N 10 
A1AHH C17 C18 SING N N 11 
A1AHH C12 C14 SING Y N 12 
A1AHH O04 C18 DOUB N N 13 
A1AHH C18 N06 SING N N 14 
A1AHH F01 C27 SING N N 15 
A1AHH N06 C19 SING N N 16 
A1AHH F03 C27 SING N N 17 
A1AHH C27 C26 SING N N 18 
A1AHH C27 F02 SING N N 19 
A1AHH C26 O05 SING N N 20 
A1AHH C19 C20 SING N N 21 
A1AHH C19 C21 SING N N 22 
A1AHH C20 N07 DOUB Y N 23 
A1AHH C20 C22 SING Y N 24 
A1AHH N07 C25 SING Y N 25 
A1AHH C22 C23 DOUB Y N 26 
A1AHH C25 C24 DOUB Y N 27 
A1AHH C23 C24 SING Y N 28 
A1AHH C24 O05 SING N N 29 
A1AHH C10 H1  SING N N 30 
A1AHH C10 H2  SING N N 31 
A1AHH C13 H3  SING N N 32 
A1AHH C15 H4  SING N N 33 
A1AHH C17 H5  SING N N 34 
A1AHH C17 H6  SING N N 35 
A1AHH C21 H7  SING N N 36 
A1AHH C21 H8  SING N N 37 
A1AHH C21 H9  SING N N 38 
A1AHH C22 H10 SING N N 39 
A1AHH C26 H11 SING N N 40 
A1AHH C26 H12 SING N N 41 
A1AHH C08 H13 SING N N 42 
A1AHH C09 H14 SING N N 43 
A1AHH C09 H15 SING N N 44 
A1AHH C12 H16 SING N N 45 
A1AHH C14 H17 SING N N 46 
A1AHH C19 H18 SING N N 47 
A1AHH C23 H19 SING N N 48 
A1AHH C25 H20 SING N N 49 
A1AHH N06 H21 SING N N 50 
# 
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 
A1AHH SMILES           ACDLabs              12.01 "FC(F)(F)COc1cnc(cc1)C(C)NC(=O)Cc1ccc(cc1)C1CC1"                                                                                                                  
A1AHH InChI            InChI                1.06  "InChI=1S/C20H21F3N2O2/c1-13(18-9-8-17(11-24-18)27-12-20(21,22)23)25-19(26)10-14-2-4-15(5-3-14)16-6-7-16/h2-5,8-9,11,13,16H,6-7,10,12H2,1H3,(H,25,26)/t13-/m1/s1" 
A1AHH InChIKey         InChI                1.06  GEYDMBNDOVPFJL-CYBMUJFWSA-N                                                                                                                                       
A1AHH SMILES_CANONICAL CACTVS               3.385 "C[C@@H](NC(=O)Cc1ccc(cc1)C2CC2)c3ccc(OCC(F)(F)F)cn3"                                                                                                             
A1AHH SMILES           CACTVS               3.385 "C[CH](NC(=O)Cc1ccc(cc1)C2CC2)c3ccc(OCC(F)(F)F)cn3"                                                                                                               
A1AHH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](c1ccc(cn1)OCC(F)(F)F)NC(=O)Cc2ccc(cc2)C3CC3"                                                                                                              
A1AHH SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1ccc(cn1)OCC(F)(F)F)NC(=O)Cc2ccc(cc2)C3CC3"                                                                                                                  
# 
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 
A1AHH "SYSTEMATIC NAME" ACDLabs              12.01 "2-(4-cyclopropylphenyl)-N-{(1R)-1-[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]ethyl}acetamide"              
A1AHH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-(4-cyclopropylphenyl)-~{N}-[(1~{R})-1-[5-[2,2,2-tris(fluoranyl)ethoxy]pyridin-2-yl]ethyl]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 
A1AHH "Create component" 2024-03-08 RCSB 
A1AHH "Initial release"  2024-04-24 RCSB 
# 
