data_A1CCY
# 
_chem_comp.id                                    A1CCY 
_chem_comp.name                                  "1-{(2R)-2-(4-tert-butylphenyl)-2-[(2,3-dihydro-1H-inden-2-yl)amino]ethyl}-3-(trifluoromethyl)pyridin-2(1H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H29 F3 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-15 
_chem_comp.pdbx_modified_date                    2025-10-03 
_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                        454.527 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CCY 
_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        9ON9 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1CCY C1   C1  C 0 1 Y N N N N N 16.838 4.547  9.664  0.071  4.162  0.334  C1   A1CCY 1  
A1CCY C2   C2  C 0 1 Y N N N N N 17.864 3.726  9.324  -0.081 5.534  0.446  C2   A1CCY 2  
A1CCY C3   C3  C 0 1 Y N N N N N 19.125 3.997  9.878  0.757  6.385  -0.247 C3   A1CCY 3  
A1CCY C4   C4  C 0 1 Y N N N N N 19.324 5.058  10.736 1.752  5.868  -1.055 C4   A1CCY 4  
A1CCY C5   C5  C 0 1 Y N N N N N 18.247 5.860  11.117 1.906  4.499  -1.168 C5   A1CCY 5  
A1CCY C6   C6  C 0 1 Y N N N N N 17.003 5.640  10.596 1.066  3.644  -0.474 C6   A1CCY 6  
A1CCY C7   C7  C 0 1 N N N N N N 15.713 6.431  10.806 1.026  2.132  -0.429 C7   A1CCY 7  
A1CCY C9   C8  C 0 1 N N N N N N 15.387 4.518  9.332  -0.708 3.033  0.973  C9   A1CCY 8  
A1CCY N10  N1  N 0 1 N N N N N N 13.348 5.755  10.144 -0.299 0.588  0.996  N10  A1CCY 9  
A1CCY C13  C9  C 0 1 Y N N N N N 12.304 3.785  11.314 -2.055 -0.813 0.069  C13  A1CCY 10 
A1CCY C15  C10 C 0 1 Y N N N N N 12.012 1.554  10.310 -4.261 -0.697 0.991  C15  A1CCY 11 
A1CCY C16  C11 C 0 1 Y N N N N N 12.124 0.919  11.509 -4.786 -1.137 -0.210 C16  A1CCY 12 
A1CCY C17  C12 C 0 1 Y N N N N N 12.358 1.717  12.660 -3.944 -1.421 -1.269 C17  A1CCY 13 
A1CCY C18  C13 C 0 1 Y N N N N N 12.500 3.098  12.593 -2.579 -1.254 -1.131 C18  A1CCY 14 
A1CCY C19  C14 C 0 1 N N N N N N 12.007 -0.574 11.771 -6.275 -1.308 -0.365 C19  A1CCY 15 
A1CCY C20  C15 C 0 1 N N N N N N 13.181 -1.042 12.611 -6.969 0.035  -0.128 C20  A1CCY 16 
A1CCY C21  C16 C 0 1 N N N N N N 11.871 -1.459 10.510 -6.588 -1.802 -1.779 C21  A1CCY 17 
A1CCY C22  C17 C 0 1 N N N N N N 10.787 -0.754 12.664 -6.780 -2.330 0.656  C22  A1CCY 18 
A1CCY C24  C18 C 0 1 N N N N N N 10.574 7.111  12.983 2.316  -1.962 0.144  C24  A1CCY 19 
A1CCY C25  C19 C 0 1 N N N N N N 10.012 7.070  14.329 3.698  -1.774 0.315  C25  A1CCY 20 
A1CCY C26  C20 C 0 1 N N N N N N 8.986  6.249  14.619 4.162  -1.265 1.492  C26  A1CCY 21 
A1CCY C27  C21 C 0 1 N N N N N N 8.567  5.387  13.682 3.249  -0.939 2.505  C27  A1CCY 22 
A1CCY C28  C22 C 0 1 N N N N N N 9.190  5.317  12.471 1.924  -1.133 2.309  C28  A1CCY 23 
A1CCY C30  C23 C 0 1 N N N N N N 10.702 7.869  15.401 4.657  -2.132 -0.791 C30  A1CCY 24 
A1CCY C11  C24 C 0 1 N N R N N N 12.370 5.373  11.169 -0.566 -0.630 0.220  C11  A1CCY 25 
A1CCY C14  C25 C 0 1 Y N N N N N 12.153 2.939  10.169 -2.896 -0.535 1.130  C14  A1CCY 26 
A1CCY C12  C26 C 0 1 N N N N N N 11.028 6.046  10.833 0.025  -1.839 0.949  C12  A1CCY 27 
A1CCY N23  N2  N 0 1 N N N N N N 10.106 6.220  12.057 1.464  -1.640 1.136  N23  A1CCY 28 
A1CCY O29  O1  O 0 1 N N N N N N 11.437 7.942  12.599 1.886  -2.412 -0.906 O29  A1CCY 29 
A1CCY F31  F1  F 0 1 N N N N N N 11.963 7.701  15.419 5.966  -1.855 -0.380 F31  A1CCY 30 
A1CCY F32  F2  F 0 1 N N N N N N 10.410 9.188  15.227 4.540  -3.495 -1.087 F32  A1CCY 31 
A1CCY F33  F3  F 0 1 N N N N N N 10.311 7.551  16.619 4.357  -1.380 -1.931 F33  A1CCY 32 
A1CCY C8   C27 C 0 1 N N N N N N 14.760 5.301  10.461 -0.364 1.781  0.141  C8   A1CCY 33 
A1CCY H2   H1  H 0 1 N N N N N N 17.716 2.894  8.651  -0.858 5.939  1.077  H2   A1CCY 34 
A1CCY H3   H2  H 0 1 N N N N N N 19.959 3.359  9.626  0.635  7.455  -0.158 H3   A1CCY 35 
A1CCY H4   H3  H 0 1 N N N N N N 20.314 5.269  11.113 2.408  6.532  -1.598 H4   A1CCY 36 
A1CCY H5   H4  H 0 1 N N N N N N 18.398 6.659  11.828 2.683  4.095  -1.800 H5   A1CCY 37 
A1CCY H7B  H5  H 0 1 N N N N N N 15.624 7.285  10.118 1.138  1.720  -1.432 H7B  A1CCY 38 
A1CCY H7A  H6  H 0 1 N N N N N N 15.596 6.781  11.842 1.812  1.752  0.225  H7A  A1CCY 39 
A1CCY H9A  H7  H 0 1 N N N N N N 15.194 5.001  8.362  -0.391 2.892  2.006  H9A  A1CCY 40 
A1CCY H9B  H8  H 0 1 N N N N N N 15.008 3.486  9.310  -1.778 3.240  0.929  H9B  A1CCY 41 
A1CCY H1   H9  H 0 1 N N N N N N 13.347 6.751  10.060 0.592  0.529  1.466  H1   A1CCY 42 
A1CCY H15  H11 H 0 1 N N N N N N 11.805 0.963  9.430  -4.919 -0.475 1.818  H15  A1CCY 43 
A1CCY H17  H12 H 0 1 N N N N N N 12.428 1.233  13.623 -4.354 -1.765 -2.207 H17  A1CCY 44 
A1CCY H18  H13 H 0 1 N N N N N N 12.753 3.661  13.479 -1.922 -1.467 -1.962 H18  A1CCY 45 
A1CCY H20B H14 H 0 0 N N N N N N 13.269 -0.407 13.505 -6.610 0.763  -0.856 H20B A1CCY 46 
A1CCY H20C H15 H 0 0 N N N N N N 13.019 -2.086 12.918 -8.047 -0.088 -0.240 H20C A1CCY 47 
A1CCY H20A H16 H 0 0 N N N N N N 14.106 -0.973 12.019 -6.747 0.387  0.879  H20A A1CCY 48 
A1CCY H21C H17 H 0 0 N N N N N N 11.794 -2.515 10.809 -6.093 -2.758 -1.947 H21C A1CCY 49 
A1CCY H21A H18 H 0 0 N N N N N N 10.968 -1.168 9.954  -7.665 -1.925 -1.891 H21A A1CCY 50 
A1CCY H21B H19 H 0 0 N N N N N N 12.755 -1.323 9.870  -6.228 -1.074 -2.506 H21B A1CCY 51 
A1CCY H22B H20 H 0 0 N N N N N N 10.890 -0.122 13.558 -6.557 -1.978 1.663  H22B A1CCY 52 
A1CCY H22C H21 H 0 0 N N N N N N 9.882  -0.462 12.111 -7.857 -2.453 0.544  H22C A1CCY 53 
A1CCY H22A H22 H 0 0 N N N N N N 10.707 -1.808 12.967 -6.286 -3.286 0.487  H22A A1CCY 54 
A1CCY H26  H23 H 0 1 N N N N N N 8.510  6.284  15.588 5.221  -1.113 1.642  H26  A1CCY 55 
A1CCY H27  H24 H 0 1 N N N N N N 7.727  4.741  13.888 3.603  -0.535 3.442  H27  A1CCY 56 
A1CCY H28  H25 H 0 1 N N N N N N 8.939  4.500  11.811 1.225  -0.881 3.093  H28  A1CCY 57 
A1CCY H11  H26 H 0 1 N N N N N N 12.707 5.770  12.138 -0.110 -0.541 -0.766 H11  A1CCY 58 
A1CCY H14  H27 H 0 1 N N N N N N 12.148 3.376  9.182  -2.486 -0.191 2.069  H14  A1CCY 59 
A1CCY H12B H28 H 0 0 N N N N N N 11.233 7.039  10.407 -0.456 -1.948 1.921  H12B A1CCY 60 
A1CCY H12A H29 H 0 0 N N N N N N 10.505 5.428  10.088 -0.143 -2.738 0.356  H12A A1CCY 61 
A1CCY H8   H30 H 0 1 N N N N N N 14.705 4.636  11.336 -1.086 1.640  -0.663 H8   A1CCY 62 
# 
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 
A1CCY C2  C1   DOUB Y N 1  
A1CCY C2  C3   SING Y N 2  
A1CCY C9  C1   SING N N 3  
A1CCY C9  C8   SING N N 4  
A1CCY C1  C6   SING Y N 5  
A1CCY C3  C4   DOUB Y N 6  
A1CCY N10 C8   SING N N 7  
A1CCY N10 C11  SING N N 8  
A1CCY C14 C15  DOUB Y N 9  
A1CCY C14 C13  SING Y N 10 
A1CCY C15 C16  SING Y N 11 
A1CCY C8  C7   SING N N 12 
A1CCY C21 C19  SING N N 13 
A1CCY C6  C7   SING N N 14 
A1CCY C6  C5   DOUB Y N 15 
A1CCY C4  C5   SING Y N 16 
A1CCY C12 C11  SING N N 17 
A1CCY C12 N23  SING N N 18 
A1CCY C11 C13  SING N N 19 
A1CCY C13 C18  DOUB Y N 20 
A1CCY C16 C19  SING N N 21 
A1CCY C16 C17  DOUB Y N 22 
A1CCY C19 C20  SING N N 23 
A1CCY C19 C22  SING N N 24 
A1CCY N23 C28  SING N N 25 
A1CCY N23 C24  SING N N 26 
A1CCY C28 C27  DOUB N N 27 
A1CCY C18 C17  SING Y N 28 
A1CCY O29 C24  DOUB N N 29 
A1CCY C24 C25  SING N N 30 
A1CCY C27 C26  SING N N 31 
A1CCY C25 C26  DOUB N N 32 
A1CCY C25 C30  SING N N 33 
A1CCY F32 C30  SING N N 34 
A1CCY C30 F31  SING N N 35 
A1CCY C30 F33  SING N N 36 
A1CCY C2  H2   SING N N 37 
A1CCY C3  H3   SING N N 38 
A1CCY C4  H4   SING N N 39 
A1CCY C5  H5   SING N N 40 
A1CCY C7  H7B  SING N N 41 
A1CCY C7  H7A  SING N N 42 
A1CCY C9  H9A  SING N N 43 
A1CCY C9  H9B  SING N N 44 
A1CCY N10 H1   SING N N 45 
A1CCY C15 H15  SING N N 46 
A1CCY C17 H17  SING N N 47 
A1CCY C18 H18  SING N N 48 
A1CCY C20 H20B SING N N 49 
A1CCY C20 H20C SING N N 50 
A1CCY C20 H20A SING N N 51 
A1CCY C21 H21C SING N N 52 
A1CCY C21 H21A SING N N 53 
A1CCY C21 H21B SING N N 54 
A1CCY C22 H22B SING N N 55 
A1CCY C22 H22C SING N N 56 
A1CCY C22 H22A SING N N 57 
A1CCY C26 H26  SING N N 58 
A1CCY C27 H27  SING N N 59 
A1CCY C28 H28  SING N N 60 
A1CCY C11 H11  SING N N 61 
A1CCY C14 H14  SING N N 62 
A1CCY C12 H12B SING N N 63 
A1CCY C12 H12A SING N N 64 
A1CCY C8  H8   SING N N 65 
# 
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 
A1CCY SMILES           ACDLabs              14.52   "CC(C)(C)c1ccc(cc1)C(NC1Cc2ccccc2C1)CN1C=CC=C(C1=O)C(F)(F)F"                                                                                                           
A1CCY InChI            InChI                1.06    "InChI=1S/C27H29F3N2O/c1-26(2,3)21-12-10-18(11-13-21)24(31-22-15-19-7-4-5-8-20(19)16-22)17-32-14-6-9-23(25(32)33)27(28,29)30/h4-14,22,24,31H,15-17H2,1-3H3/t24-/m0/s1" 
A1CCY InChIKey         InChI                1.06    ARDZNPZYNMTXDH-DEOSSOPVSA-N                                                                                                                                            
A1CCY SMILES_CANONICAL CACTVS               3.385   "CC(C)(C)c1ccc(cc1)[C@H](CN2C=CC=C(C2=O)C(F)(F)F)NC3Cc4ccccc4C3"                                                                                                       
A1CCY SMILES           CACTVS               3.385   "CC(C)(C)c1ccc(cc1)[CH](CN2C=CC=C(C2=O)C(F)(F)F)NC3Cc4ccccc4C3"                                                                                                        
A1CCY SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)(C)c1ccc(cc1)[C@H](CN2C=CC=C(C2=O)C(F)(F)F)NC3Cc4ccccc4C3"                                                                                                       
A1CCY SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)(C)c1ccc(cc1)C(CN2C=CC=C(C2=O)C(F)(F)F)NC3Cc4ccccc4C3"                                                                                                           
# 
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 
A1CCY "SYSTEMATIC NAME" ACDLabs              14.52   "1-{(2R)-2-(4-tert-butylphenyl)-2-[(2,3-dihydro-1H-inden-2-yl)amino]ethyl}-3-(trifluoromethyl)pyridin-2(1H)-one"    
A1CCY "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-[(2~{R})-2-(4-~{tert}-butylphenyl)-2-(2,3-dihydro-1~{H}-inden-2-ylamino)ethyl]-3-(trifluoromethyl)pyridin-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CCY "Create component" 2025-05-15 RCSB 
A1CCY "Initial release"  2025-10-08 RCSB 
# 
