data_A1L1N
# 
_chem_comp.id                                    A1L1N 
_chem_comp.name                                  "(2~{R})-2-fluoranyl-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1~{H}-isoquinolin-2-yl]propan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H17 F4 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-08 
_chem_comp.pdbx_modified_date                    2025-04-11 
_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                        351.338 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L1N 
_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        8ZBG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L1N N1   N1  N 0 1 N N N N N N 11.472 -12.378 -3.318 4.036  0.242  -0.520 N1   A1L1N 1  
A1L1N C4   C1  C 0 1 Y N N N N N 9.185  -13.146 -1.702 2.046  -1.605 -0.029 C4   A1L1N 2  
A1L1N C5   C2  C 0 1 N N N N N N 9.141  -11.868 -2.535 3.480  -2.061 0.002  C5   A1L1N 3  
A1L1N C6   C3  C 0 1 Y N N N N N 10.260 -15.273 -1.308 0.337  0.035  -0.374 C6   A1L1N 4  
A1L1N C7   C4  C 0 1 Y N N N N N 9.377  -15.516 -0.259 -0.637 -0.885 -0.003 C7   A1L1N 5  
A1L1N C8   C5  C 0 1 Y N N N N N 8.403  -14.583 0.093  -0.259 -2.178 0.354  C8   A1L1N 6  
A1L1N C10  C6  C 0 1 N N N N N N 12.735 -11.989 -3.924 4.954  1.050  0.047  C10  A1L1N 7  
A1L1N C13  C7  C 0 1 Y N N N N N 9.535  -16.829 0.529  -2.069 -0.493 0.013  C13  A1L1N 8  
A1L1N C15  C8  C 0 1 Y N N N N N 9.554  -17.964 2.636  -4.372 -1.047 0.398  C15  A1L1N 9  
A1L1N C17  C9  C 0 1 Y N N N N N 10.021 -19.172 0.602  -3.775 1.162  -0.323 C17  A1L1N 10 
A1L1N C1   C10 C 0 1 N N N N N N 10.546 -11.372 -2.815 4.354  -1.154 -0.863 C1   A1L1N 11 
A1L1N C11  C11 C 0 1 N N R N N N 13.067 -10.514 -4.027 6.301  0.502  0.442  C11  A1L1N 12 
A1L1N C12  C12 C 0 1 N N N N N N 13.555 -10.239 -5.447 7.240  0.538  -0.766 C12  A1L1N 13 
A1L1N C14  C13 C 0 1 Y N N N N N 9.393  -16.796 1.903  -3.043 -1.417 0.385  C14  A1L1N 14 
A1L1N C16  C14 C 0 1 Y N N N N N 9.866  -19.145 1.977  -4.738 0.239  0.042  C16  A1L1N 15 
A1L1N C18  C15 C 0 1 Y N N N N N 9.860  -18.005 -0.133 -2.443 0.802  -0.340 C18  A1L1N 16 
A1L1N C19  C16 C 0 1 N N N N N N 10.042 -20.428 2.784  -6.192 0.635  0.052  C19  A1L1N 17 
A1L1N C2   C17 C 0 1 N N N N N N 11.104 -13.789 -3.200 2.679  0.715  -0.813 C2   A1L1N 18 
A1L1N C3   C18 C 0 1 Y N N N N N 10.131 -14.058 -2.022 1.675  -0.328 -0.390 C3   A1L1N 19 
A1L1N C9   C19 C 0 1 Y N N N N N 8.289  -13.387 -0.627 1.072  -2.525 0.343  C9   A1L1N 20 
A1L1N F1   F1  F 0 1 N N N N N N 11.023 -21.178 2.223  -6.530 1.138  1.313  F1   A1L1N 21 
A1L1N F2   F2  F 0 1 N N N N N N 10.387 -20.110 4.058  -6.414 1.619  -0.918 F2   A1L1N 22 
A1L1N F3   F3  F 0 1 N N N N N N 8.876  -21.126 2.778  -6.983 -0.484 -0.231 F3   A1L1N 23 
A1L1N F4   F4  F 0 1 N N N N N N 11.928 -9.809  -3.812 6.837  1.279  1.473  F4   A1L1N 24 
A1L1N O1   O1  O 0 1 N N N N N N 13.481 -12.809 -4.335 4.696  2.220  0.238  O1   A1L1N 25 
A1L1N H52  H1  H 0 1 N N N N N N 8.587  -11.094 -1.983 3.842  -2.036 1.030  H52  A1L1N 26 
A1L1N H51  H2  H 0 1 N N N N N N 8.632  -12.074 -3.488 3.539  -3.082 -0.374 H51  A1L1N 27 
A1L1N H61  H3  H 0 1 N N N N N N 11.022 -15.992 -1.569 0.050  1.038  -0.652 H61  A1L1N 28 
A1L1N H81  H4  H 0 1 N N N N N N 7.737  -14.782 0.920  -1.007 -2.902 0.641  H81  A1L1N 29 
A1L1N H151 H5  H 0 0 N N N N N N 9.437  -17.954 3.710  -5.128 -1.764 0.682  H151 A1L1N 30 
A1L1N H171 H6  H 0 0 N N N N N N 10.266 -20.098 0.102  -4.066 2.165  -0.596 H171 A1L1N 31 
A1L1N H11  H7  H 0 1 N N N N N N 10.958 -10.970 -1.878 4.140  -1.332 -1.917 H11  A1L1N 32 
A1L1N H12  H8  H 0 1 N N N N N N 10.480 -10.567 -3.562 5.406  -1.354 -0.661 H12  A1L1N 33 
A1L1N H111 H9  H 0 0 N N N N N N 13.858 -10.258 -3.307 6.188  -0.527 0.783  H111 A1L1N 34 
A1L1N H122 H10 H 0 0 N N N N N N 13.804 -9.172  -5.550 7.353  1.567  -1.107 H122 A1L1N 35 
A1L1N H123 H11 H 0 0 N N N N N N 14.450 -10.845 -5.651 8.214  0.141  -0.480 H123 A1L1N 36 
A1L1N H121 H12 H 0 0 N N N N N N 12.763 -10.501 -6.164 6.822  -0.068 -1.569 H121 A1L1N 37 
A1L1N H141 H13 H 0 0 N N N N N N 9.158  -15.868 2.403  -2.758 -2.421 0.663  H141 A1L1N 38 
A1L1N H181 H14 H 0 0 N N N N N N 9.986  -18.012 -1.206 -1.691 1.524  -0.624 H181 A1L1N 39 
A1L1N H23  H15 H 0 1 N N N N N N 10.620 -14.106 -4.136 2.492  1.640  -0.268 H23  A1L1N 40 
A1L1N H22  H16 H 0 1 N N N N N N 12.019 -14.379 -3.042 2.583  0.899  -1.883 H22  A1L1N 41 
A1L1N H91  H17 H 0 1 N N N N N N 7.533  -12.661 -0.369 1.363  -3.524 0.632  H91  A1L1N 42 
# 
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 
A1L1N C1  N1   SING N N 1  
A1L1N C1  C5   SING N N 2  
A1L1N N1  C2   SING N N 3  
A1L1N N1  C10  SING N N 4  
A1L1N C2  C3   SING N N 5  
A1L1N C3  C4   DOUB Y N 6  
A1L1N C3  C6   SING Y N 7  
A1L1N C4  C5   SING N N 8  
A1L1N C4  C9   SING Y N 9  
A1L1N C6  C7   DOUB Y N 10 
A1L1N C7  C8   SING Y N 11 
A1L1N C7  C13  SING N N 12 
A1L1N C8  C9   DOUB Y N 13 
A1L1N C10 C11  SING N N 14 
A1L1N C10 O1   DOUB N N 15 
A1L1N C11 C12  SING N N 16 
A1L1N C11 F4   SING N N 17 
A1L1N C13 C14  DOUB Y N 18 
A1L1N C13 C18  SING Y N 19 
A1L1N C14 C15  SING Y N 20 
A1L1N C15 C16  DOUB Y N 21 
A1L1N C16 C17  SING Y N 22 
A1L1N C16 C19  SING N N 23 
A1L1N C17 C18  DOUB Y N 24 
A1L1N C19 F1   SING N N 25 
A1L1N C19 F2   SING N N 26 
A1L1N C19 F3   SING N N 27 
A1L1N C5  H52  SING N N 28 
A1L1N C5  H51  SING N N 29 
A1L1N C6  H61  SING N N 30 
A1L1N C8  H81  SING N N 31 
A1L1N C15 H151 SING N N 32 
A1L1N C17 H171 SING N N 33 
A1L1N C1  H11  SING N N 34 
A1L1N C1  H12  SING N N 35 
A1L1N C11 H111 SING N N 36 
A1L1N C12 H122 SING N N 37 
A1L1N C12 H123 SING N N 38 
A1L1N C12 H121 SING N N 39 
A1L1N C14 H141 SING N N 40 
A1L1N C18 H181 SING N N 41 
A1L1N C2  H23  SING N N 42 
A1L1N C2  H22  SING N N 43 
A1L1N C9  H91  SING N N 44 
# 
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 
A1L1N InChI            InChI                1.06  "InChI=1S/C19H17F4NO/c1-12(20)18(25)24-9-8-14-2-3-15(10-16(14)11-24)13-4-6-17(7-5-13)19(21,22)23/h2-7,10,12H,8-9,11H2,1H3/t12-/m1/s1" 
A1L1N InChIKey         InChI                1.06  SBGBAMLYHBLWPL-GFCCVEGCSA-N                                                                                                           
A1L1N SMILES_CANONICAL CACTVS               3.385 "C[C@@H](F)C(=O)N1CCc2ccc(cc2C1)c3ccc(cc3)C(F)(F)F"                                                                                   
A1L1N SMILES           CACTVS               3.385 "C[CH](F)C(=O)N1CCc2ccc(cc2C1)c3ccc(cc3)C(F)(F)F"                                                                                     
A1L1N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@H](C(=O)N1CCc2ccc(cc2C1)c3ccc(cc3)C(F)(F)F)F"                                                                                    
A1L1N SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C(=O)N1CCc2ccc(cc2C1)c3ccc(cc3)C(F)(F)F)F"                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1L1N 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "(2~{R})-2-fluoranyl-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1~{H}-isoquinolin-2-yl]propan-1-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 
A1L1N "Create component" 2024-05-08 PDBJ 
A1L1N "Initial release"  2025-04-16 RCSB 
# 
