data_A1CCZ
# 
_chem_comp.id                                    A1CCZ 
_chem_comp.name                                  "1-{(2S)-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                     A1CCZ 
_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        9ONA 
_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 
A1CCZ C1   C1  C 0 1 Y N N N N N 15.974 0.532  10.178 2.051  -3.060 -0.825 C1   A1CCZ 1  
A1CCZ C2   C2  C 0 1 Y N N N N N 15.540 -0.439 9.265  2.746  -3.827 -1.746 C2   A1CCZ 2  
A1CCZ C3   C3  C 0 1 Y N N N N N 15.108 -1.666 9.735  3.837  -4.573 -1.346 C3   A1CCZ 3  
A1CCZ C11  C4  C 0 1 N N S N N N 18.155 4.109  12.400 -1.082 0.230  0.057  C11  A1CCZ 4  
A1CCZ C12  C5  C 0 1 N N N N N N 18.603 5.587  12.208 -0.658 1.433  0.902  C12  A1CCZ 5  
A1CCZ C13  C6  C 0 1 Y N N N N N 19.220 3.155  12.880 -2.586 0.173  -0.018 C13  A1CCZ 6  
A1CCZ C14  C7  C 0 1 Y N N N N N 20.302 2.717  12.098 -3.310 -0.349 1.037  C14  A1CCZ 7  
A1CCZ C15  C8  C 0 1 Y N N N N N 21.094 1.652  12.580 -4.690 -0.401 0.969  C15  A1CCZ 8  
A1CCZ C16  C9  C 0 1 Y N N N N N 20.860 1.001  13.832 -5.345 0.070  -0.154 C16  A1CCZ 9  
A1CCZ C17  C10 C 0 1 Y N N N N N 19.772 1.507  14.571 -4.620 0.593  -1.208 C17  A1CCZ 10 
A1CCZ C18  C11 C 0 1 Y N N N N N 19.023 2.517  14.148 -3.241 0.649  -1.138 C18  A1CCZ 11 
A1CCZ C19  C12 C 0 1 N N N N N N 21.724 -0.125 14.270 -6.849 0.013  -0.228 C19  A1CCZ 12 
A1CCZ C20  C13 C 0 1 N N N N N N 22.533 0.386  15.444 -7.310 -1.442 -0.114 C20  A1CCZ 13 
A1CCZ C21  C14 C 0 1 N N N N N N 20.898 -1.246 14.941 -7.448 0.829  0.919  C21  A1CCZ 14 
A1CCZ C22  C15 C 0 1 N N N N N N 22.528 -0.720 13.097 -7.316 0.592  -1.565 C22  A1CCZ 15 
A1CCZ C24  C16 C 0 1 N N N N N N 18.226 6.601  14.434 1.579  2.056  0.180  C24  A1CCZ 16 
A1CCZ C25  C17 C 0 1 N N N N N N 18.740 7.301  15.616 2.975  2.050  0.337  C25  A1CCZ 17 
A1CCZ C26  C18 C 0 1 N N N N N N 19.974 7.893  15.495 3.525  1.396  1.400  C26  A1CCZ 18 
A1CCZ N23  N1  N 0 1 N N N N N N 19.098 6.421  13.383 0.797  1.421  1.074  N23  A1CCZ 19 
A1CCZ C28  C19 C 0 1 N N N N N N 20.244 7.115  13.290 1.342  0.769  2.133  C28  A1CCZ 20 
A1CCZ C27  C20 C 0 1 N N N N N N 20.698 7.848  14.326 2.684  0.744  2.313  C27  A1CCZ 21 
A1CCZ O29  O1  O 0 1 N N N N N N 17.005 6.196  14.269 1.073  2.641  -0.764 O29  A1CCZ 22 
A1CCZ C30  C21 C 0 1 N N N N N N 18.110 7.334  16.946 3.856  2.758  -0.660 C30  A1CCZ 23 
A1CCZ F31  F1  F 0 1 N N N N N N 17.289 6.312  17.115 3.530  4.118  -0.687 F31  A1CCZ 24 
A1CCZ F32  F2  F 0 1 N N N N N N 17.341 8.389  17.102 5.196  2.608  -0.287 F32  A1CCZ 25 
A1CCZ F33  F3  F 0 1 N N N N N N 19.025 7.299  17.972 3.661  2.206  -1.930 F33  A1CCZ 26 
A1CCZ N10  N2  N 0 1 N N N N N N 17.488 3.719  11.111 -0.575 -1.004 0.672  N10  A1CCZ 27 
A1CCZ C8   C22 C 0 1 N N N N N N 17.219 2.208  11.060 0.806  -1.274 0.250  C8   A1CCZ 28 
A1CCZ C7   C23 C 0 1 N N N N N N 16.465 1.670  12.199 1.540  -2.136 1.297  C7   A1CCZ 29 
A1CCZ C6   C24 C 0 1 Y N N N N N 15.917 0.359  11.572 2.453  -3.041 0.497  C6   A1CCZ 30 
A1CCZ C5   C25 C 0 1 Y N N N N N 15.550 -0.914 12.028 3.548  -3.789 0.896  C5   A1CCZ 31 
A1CCZ C4   C26 C 0 1 Y N N N N N 15.274 -1.966 11.092 4.239  -4.554 -0.024 C4   A1CCZ 32 
A1CCZ C9   C27 C 0 1 N N N N N N 16.444 1.925  9.822  0.838  -2.173 -1.004 C9   A1CCZ 33 
A1CCZ H2   H1  H 0 1 N N N N N N 15.543 -0.231 8.205  2.433  -3.842 -2.779 H2   A1CCZ 34 
A1CCZ H3   H2  H 0 1 N N N N N N 14.651 -2.380 9.066  4.376  -5.170 -2.067 H3   A1CCZ 35 
A1CCZ H11  H3  H 0 1 N N N N N N 17.371 4.123  13.172 -0.672 0.330  -0.948 H11  A1CCZ 36 
A1CCZ H12A H4  H 0 0 N N N N N N 19.419 5.572  11.471 -0.956 2.353  0.400  H12A A1CCZ 37 
A1CCZ H12B H5  H 0 0 N N N N N N 17.739 6.123  11.788 -1.139 1.379  1.878  H12B A1CCZ 38 
A1CCZ H14  H6  H 0 1 N N N N N N 20.523 3.184  11.150 -2.799 -0.717 1.914  H14  A1CCZ 39 
A1CCZ H15  H7  H 0 1 N N N N N N 21.919 1.311  11.972 -5.256 -0.811 1.793  H15  A1CCZ 40 
A1CCZ H17  H8  H 0 1 N N N N N N 19.538 1.053  15.523 -5.132 0.961  -2.085 H17  A1CCZ 41 
A1CCZ H18  H9  H 0 1 N N N N N N 18.230 2.874  14.788 -2.674 1.062  -1.960 H18  A1CCZ 42 
A1CCZ H20C H10 H 0 0 N N N N N N 21.854 0.784  16.213 -6.978 -1.855 0.838  H20C A1CCZ 43 
A1CCZ H20B H11 H 0 0 N N N N N N 23.124 -0.439 15.869 -8.398 -1.483 -0.168 H20B A1CCZ 44 
A1CCZ H20A H12 H 0 0 N N N N N N 23.209 1.184  15.104 -6.884 -2.023 -0.932 H20A A1CCZ 45 
A1CCZ H21A H13 H 0 0 N N N N N N 20.322 -0.826 15.779 -7.119 1.865  0.838  H21A A1CCZ 46 
A1CCZ H21C H14 H 0 0 N N N N N N 20.208 -1.684 14.205 -8.536 0.788  0.865  H21C A1CCZ 47 
A1CCZ H21B H15 H 0 0 N N N N N N 21.576 -2.026 15.317 -7.115 0.416  1.871  H21B A1CCZ 48 
A1CCZ H22C H16 H 0 0 N N N N N N 23.153 -1.548 13.463 -6.889 0.011  -2.382 H22C A1CCZ 49 
A1CCZ H22B H17 H 0 0 N N N N N N 21.834 -1.095 12.330 -8.404 0.551  -1.619 H22B A1CCZ 50 
A1CCZ H22A H18 H 0 0 N N N N N N 23.171 0.059  12.661 -6.987 1.628  -1.646 H22A A1CCZ 51 
A1CCZ H26  H20 H 0 1 N N N N N N 20.390 8.411  16.346 4.596  1.380  1.537  H26  A1CCZ 52 
A1CCZ H6   H21 H 0 1 N N N N N N 20.811 7.085  12.371 0.699  0.266  2.840  H6   A1CCZ 53 
A1CCZ H27  H23 H 0 1 N N N N N N 21.624 8.397  14.239 3.106  0.223  3.159  H27  A1CCZ 54 
A1CCZ H9   H24 H 0 1 N N N N N N 18.082 3.970  10.347 -1.176 -1.786 0.462  H9   A1CCZ 55 
A1CCZ H8   H26 H 0 1 N N N N N N 18.188 1.690  10.996 1.344  -0.343 0.070  H8   A1CCZ 56 
A1CCZ H7A  H27 H 0 1 N N N N N N 17.118 1.467  13.061 2.126  -1.504 1.964  H7A  A1CCZ 57 
A1CCZ H7B  H28 H 0 1 N N N N N N 15.653 2.346  12.505 0.825  -2.728 1.868  H7B  A1CCZ 58 
A1CCZ H5   H29 H 0 1 N N N N N N 15.475 -1.104 13.088 3.862  -3.775 1.929  H5   A1CCZ 59 
A1CCZ H4   H30 H 0 1 N N N N N N 15.195 -2.987 11.434 5.093  -5.136 0.290  H4   A1CCZ 60 
A1CCZ H9B  H31 H 0 1 N N N N N N 17.078 1.933  8.923  0.942  -1.565 -1.903 H9B  A1CCZ 61 
A1CCZ H9A  H32 H 0 1 N N N N N N 15.606 2.625  9.686  -0.068 -2.777 -1.059 H9A  A1CCZ 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 
A1CCZ C2  C3   DOUB Y N 1  
A1CCZ C2  C1   SING Y N 2  
A1CCZ C3  C4   SING Y N 3  
A1CCZ C9  C1   SING N N 4  
A1CCZ C9  C8   SING N N 5  
A1CCZ C1  C6   DOUB Y N 6  
A1CCZ C8  N10  SING N N 7  
A1CCZ C8  C7   SING N N 8  
A1CCZ C4  C5   DOUB Y N 9  
A1CCZ N10 C11  SING N N 10 
A1CCZ C6  C5   SING Y N 11 
A1CCZ C6  C7   SING N N 12 
A1CCZ C14 C15  DOUB Y N 13 
A1CCZ C14 C13  SING Y N 14 
A1CCZ C12 C11  SING N N 15 
A1CCZ C12 N23  SING N N 16 
A1CCZ C11 C13  SING N N 17 
A1CCZ C15 C16  SING Y N 18 
A1CCZ C13 C18  DOUB Y N 19 
A1CCZ C22 C19  SING N N 20 
A1CCZ C28 N23  SING N N 21 
A1CCZ C28 C27  DOUB N N 22 
A1CCZ N23 C24  SING N N 23 
A1CCZ C16 C19  SING N N 24 
A1CCZ C16 C17  DOUB Y N 25 
A1CCZ C18 C17  SING Y N 26 
A1CCZ O29 C24  DOUB N N 27 
A1CCZ C19 C21  SING N N 28 
A1CCZ C19 C20  SING N N 29 
A1CCZ C27 C26  SING N N 30 
A1CCZ C24 C25  SING N N 31 
A1CCZ C26 C25  DOUB N N 32 
A1CCZ C25 C30  SING N N 33 
A1CCZ C30 F32  SING N N 34 
A1CCZ C30 F31  SING N N 35 
A1CCZ C30 F33  SING N N 36 
A1CCZ C2  H2   SING N N 37 
A1CCZ C3  H3   SING N N 38 
A1CCZ C11 H11  SING N N 39 
A1CCZ C12 H12A SING N N 40 
A1CCZ C12 H12B SING N N 41 
A1CCZ C14 H14  SING N N 42 
A1CCZ C15 H15  SING N N 43 
A1CCZ C17 H17  SING N N 44 
A1CCZ C18 H18  SING N N 45 
A1CCZ C20 H20C SING N N 46 
A1CCZ C20 H20B SING N N 47 
A1CCZ C20 H20A SING N N 48 
A1CCZ C21 H21A SING N N 49 
A1CCZ C21 H21C SING N N 50 
A1CCZ C21 H21B SING N N 51 
A1CCZ C22 H22C SING N N 52 
A1CCZ C22 H22B SING N N 53 
A1CCZ C22 H22A SING N N 54 
A1CCZ C26 H26  SING N N 55 
A1CCZ C28 H6   SING N N 56 
A1CCZ C27 H27  SING N N 57 
A1CCZ N10 H9   SING N N 58 
A1CCZ C8  H8   SING N N 59 
A1CCZ C7  H7A  SING N N 60 
A1CCZ C7  H7B  SING N N 61 
A1CCZ C5  H5   SING N N 62 
A1CCZ C4  H4   SING N N 63 
A1CCZ C9  H9B  SING N N 64 
A1CCZ C9  H9A  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 
A1CCZ SMILES           ACDLabs              14.52   "CC(C)(C)c1ccc(cc1)C(NC1Cc2ccccc2C1)CN1C=CC=C(C1=O)C(F)(F)F"                                                                                                           
A1CCZ 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-/m1/s1" 
A1CCZ InChIKey         InChI                1.06    ARDZNPZYNMTXDH-XMMPIXPASA-N                                                                                                                                            
A1CCZ SMILES_CANONICAL CACTVS               3.385   "CC(C)(C)c1ccc(cc1)[C@@H](CN2C=CC=C(C2=O)C(F)(F)F)NC3Cc4ccccc4C3"                                                                                                      
A1CCZ SMILES           CACTVS               3.385   "CC(C)(C)c1ccc(cc1)[CH](CN2C=CC=C(C2=O)C(F)(F)F)NC3Cc4ccccc4C3"                                                                                                        
A1CCZ 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"                                                                                                      
A1CCZ 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 
A1CCZ "SYSTEMATIC NAME" ACDLabs              14.52   "1-{(2S)-2-(4-tert-butylphenyl)-2-[(2,3-dihydro-1H-inden-2-yl)amino]ethyl}-3-(trifluoromethyl)pyridin-2(1H)-one"    
A1CCZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-[(2~{S})-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 
A1CCZ "Create component"     2025-05-15 RCSB 
A1CCZ "Modify aromatic_flag" 2025-05-15 RCSB 
A1CCZ "Initial release"      2025-10-08 RCSB 
# 
