data_A1L3K
# 
_chem_comp.id                                    A1L3K 
_chem_comp.name                                  "~{N}-[(1~{S})-1-phenylethyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1~{H}-isoquinoline-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H23 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                     2024-08-07 
_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                        424.458 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L3K 
_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        9IXS 
_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 
A1L3K N1   N1  N 0 1 N N N N N N 10.243 -13.019 -2.822 1.625  0.134  1.480  N1   A1L3K 1  
A1L3K C4   C1  C 0 1 N N N N N N 10.095 -15.170 -1.387 -0.753 0.257  1.019  C4   A1L3K 2  
A1L3K C5   C2  C 0 1 Y N N N N N 8.706  -14.700 -0.960 -0.624 -1.173 0.566  C5   A1L3K 3  
A1L3K C6   C3  C 0 1 Y N N N N N 7.949  -15.460 -0.026 -1.748 -1.774 -0.015 C6   A1L3K 4  
A1L3K C7   C4  C 0 1 Y N N N N N 6.698  -15.032 0.379  -1.689 -3.090 -0.461 C7   A1L3K 5  
A1L3K C8   C5  C 0 1 Y N N N N N 6.158  -13.883 -0.157 -0.515 -3.804 -0.329 C8   A1L3K 6  
A1L3K C10  C6  C 0 1 Y N N N N N 8.409  -16.703 0.710  -3.008 -1.003 -0.155 C10  A1L3K 7  
A1L3K C13  C7  C 0 1 Y N N N N N 9.287  -18.766 2.322  -5.359 0.435  -0.417 C13  A1L3K 8  
A1L3K C15  C8  C 0 1 Y N N N N N 8.046  -17.997 0.394  -3.013 0.208  -0.845 C15  A1L3K 9  
A1L3K C17  C9  C 0 1 N N N N N N 11.011 -12.485 -3.914 2.611  0.993  1.153  C17  A1L3K 10 
A1L3K C20  C10 C 0 1 N N N N N N 10.733 -10.257 -6.971 5.633  1.757  1.823  C20  A1L3K 11 
A1L3K C21  C11 C 0 1 Y N N N N N 12.545 -9.765  -4.013 6.465  1.600  -1.453 C21  A1L3K 12 
A1L3K C22  C12 C 0 1 Y N N N N N 13.587 -9.052  -3.437 7.356  1.029  -2.343 C22  A1L3K 13 
A1L3K C24  C13 C 0 1 Y N N N N N 14.858 -9.330  -5.458 7.079  -1.088 -1.259 C24  A1L3K 14 
A1L3K C1   C14 C 0 1 Y N N N N N 8.188  -13.568 -1.498 0.541  -1.899 0.700  C1   A1L3K 15 
A1L3K C11  C15 C 0 1 Y N N N N N 9.169  -16.451 1.840  -4.191 -1.490 0.397  C11  A1L3K 16 
A1L3K C12  C16 C 0 1 Y N N N N N 9.621  -17.472 2.645  -5.360 -0.769 0.263  C12  A1L3K 17 
A1L3K C14  C17 C 0 1 Y N N N N N 8.511  -19.028 1.206  -4.188 0.921  -0.972 C14  A1L3K 18 
A1L3K C16  C18 C 0 1 N N N N N N 9.793  -19.889 3.216  -6.638 1.218  -0.560 C16  A1L3K 19 
A1L3K C18  C19 C 0 1 N N S N N N 11.471 -11.076 -5.913 4.915  1.452  0.507  C18  A1L3K 20 
A1L3K C19  C20 C 0 1 Y N N N N N 12.640 -10.269 -5.307 5.886  0.829  -0.463 C19  A1L3K 21 
A1L3K C2   C21 C 0 1 N N N N N N 8.881  -12.664 -2.526 1.789  -1.314 1.314  C2   A1L3K 22 
A1L3K C23  C22 C 0 1 Y N N N N N 14.745 -8.833  -4.163 7.663  -0.316 -2.245 C23  A1L3K 23 
A1L3K C25  C23 C 0 1 Y N N N N N 13.811 -10.052 -6.026 6.197  -0.514 -0.362 C25  A1L3K 24 
A1L3K C3   C24 C 0 1 N N N N N N 10.903 -13.987 -1.953 0.343  0.611  2.023  C3   A1L3K 25 
A1L3K C9   C25 C 0 1 Y N N N N N 6.901  -13.170 -1.081 0.590  -3.211 0.247  C9   A1L3K 26 
A1L3K F1   F1  F 0 1 N N N N N N 11.080 -20.168 2.898  -7.301 0.820  -1.727 F1   A1L3K 27 
A1L3K F2   F2  F 0 1 N N N N N N 9.797  -19.473 4.519  -7.459 0.977  0.547  F2   A1L3K 28 
A1L3K F3   F3  F 0 1 N N N N N N 9.007  -20.996 3.047  -6.344 2.584  -0.634 F3   A1L3K 29 
A1L3K N2   N2  N 0 1 N N N N N N 10.544 -11.504 -4.863 3.810  0.523  0.757  N2   A1L3K 30 
A1L3K O1   O1  O 0 1 N N N N N N 12.115 -12.871 -4.036 2.418  2.192  1.215  O1   A1L3K 31 
A1L3K H41  H1  H 0 1 N N N N N N 9.995  -15.946 -2.161 -0.664 0.916  0.155  H41  A1L3K 32 
A1L3K H42  H2  H 0 1 N N N N N N 10.622 -15.587 -0.516 -1.730 0.401  1.480  H42  A1L3K 33 
A1L3K H71  H3  H 0 1 N N N N N N 6.145  -15.597 1.114  -2.557 -3.551 -0.908 H71  A1L3K 34 
A1L3K H81  H4  H 0 1 N N N N N N 5.175  -13.546 0.138  -0.461 -4.826 -0.676 H81  A1L3K 35 
A1L3K H151 H5  H 0 0 N N N N N N 7.418  -18.204 -0.460 -2.100 0.588  -1.278 H151 A1L3K 36 
A1L3K H202 H6  H 0 0 N N N N N N 11.441 -9.943  -7.752 6.025  0.832  2.245  H202 A1L3K 37 
A1L3K H203 H7  H 0 0 N N N N N N 9.939  -10.871 -7.421 6.455  2.448  1.636  H203 A1L3K 38 
A1L3K H201 H8  H 0 0 N N N N N N 10.287 -9.368  -6.501 4.931  2.208  2.524  H201 A1L3K 39 
A1L3K H211 H9  H 0 0 N N N N N N 11.642 -9.932  -3.445 6.225  2.651  -1.530 H211 A1L3K 40 
A1L3K H221 H10 H 0 0 N N N N N N 13.495 -8.671  -2.431 7.811  1.632  -3.114 H221 A1L3K 41 
A1L3K H241 H11 H 0 0 N N N N N N 15.761 -9.155  -6.025 7.322  -2.138 -1.180 H241 A1L3K 42 
A1L3K H111 H12 H 0 0 N N N N N N 9.413  -15.430 2.095  -4.193 -2.431 0.928  H111 A1L3K 43 
A1L3K H121 H13 H 0 0 N N N N N N 10.227 -17.261 3.514  -6.278 -1.146 0.690  H121 A1L3K 44 
A1L3K H141 H14 H 0 0 N N N N N N 8.262  -20.050 0.961  -4.193 1.862  -1.502 H141 A1L3K 45 
A1L3K H181 H15 H 0 0 N N N N N N 11.892 -11.967 -6.402 4.523  2.377  0.084  H181 A1L3K 46 
A1L3K H22  H16 H 0 1 N N N N N N 8.305  -12.707 -3.462 2.640  -1.511 0.663  H22  A1L3K 47 
A1L3K H23  H17 H 0 1 N N N N N N 8.873  -11.635 -2.137 1.963  -1.773 2.287  H23  A1L3K 48 
A1L3K H231 H18 H 0 0 N N N N N N 15.560 -8.277  -3.725 8.358  -0.762 -2.940 H231 A1L3K 49 
A1L3K H251 H19 H 0 0 N N N N N N 13.909 -10.444 -7.027 5.741  -1.118 0.408  H251 A1L3K 50 
A1L3K H31  H20 H 0 1 N N N N N N 11.738 -14.415 -2.527 0.141  0.121  2.976  H31  A1L3K 51 
A1L3K H32  H21 H 0 1 N N N N N N 11.298 -13.428 -1.092 0.380  1.691  2.163  H32  A1L3K 52 
A1L3K H91  H22 H 0 1 N N N N N N 6.477  -12.270 -1.501 1.506  -3.773 0.349  H91  A1L3K 53 
A1L3K H21  H23 H 0 1 N N N N N N 9.619  -11.129 -4.806 3.942  -0.431 0.637  H21  A1L3K 54 
# 
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 
A1L3K C1  C2   SING N N 1  
A1L3K C1  C5   DOUB Y N 2  
A1L3K C1  C9   SING Y N 3  
A1L3K C2  N1   SING N N 4  
A1L3K N1  C3   SING N N 5  
A1L3K N1  C17  SING N N 6  
A1L3K C3  C4   SING N N 7  
A1L3K C4  C5   SING N N 8  
A1L3K C5  C6   SING Y N 9  
A1L3K C6  C7   DOUB Y N 10 
A1L3K C6  C10  SING N N 11 
A1L3K C7  C8   SING Y N 12 
A1L3K C8  C9   DOUB Y N 13 
A1L3K C10 C11  DOUB Y N 14 
A1L3K C10 C15  SING Y N 15 
A1L3K C11 C12  SING Y N 16 
A1L3K C12 C13  DOUB Y N 17 
A1L3K C13 C14  SING Y N 18 
A1L3K C13 C16  SING N N 19 
A1L3K C14 C15  DOUB Y N 20 
A1L3K C16 F1   SING N N 21 
A1L3K C16 F2   SING N N 22 
A1L3K C16 F3   SING N N 23 
A1L3K C17 O1   DOUB N N 24 
A1L3K C17 N2   SING N N 25 
A1L3K N2  C18  SING N N 26 
A1L3K C18 C19  SING N N 27 
A1L3K C18 C20  SING N N 28 
A1L3K C19 C21  DOUB Y N 29 
A1L3K C19 C25  SING Y N 30 
A1L3K C21 C22  SING Y N 31 
A1L3K C22 C23  DOUB Y N 32 
A1L3K C23 C24  SING Y N 33 
A1L3K C24 C25  DOUB Y N 34 
A1L3K C4  H41  SING N N 35 
A1L3K C4  H42  SING N N 36 
A1L3K C7  H71  SING N N 37 
A1L3K C8  H81  SING N N 38 
A1L3K C15 H151 SING N N 39 
A1L3K C20 H202 SING N N 40 
A1L3K C20 H203 SING N N 41 
A1L3K C20 H201 SING N N 42 
A1L3K C21 H211 SING N N 43 
A1L3K C22 H221 SING N N 44 
A1L3K C24 H241 SING N N 45 
A1L3K C11 H111 SING N N 46 
A1L3K C12 H121 SING N N 47 
A1L3K C14 H141 SING N N 48 
A1L3K C18 H181 SING N N 49 
A1L3K C2  H22  SING N N 50 
A1L3K C2  H23  SING N N 51 
A1L3K C23 H231 SING N N 52 
A1L3K C25 H251 SING N N 53 
A1L3K C3  H31  SING N N 54 
A1L3K C3  H32  SING N N 55 
A1L3K C9  H91  SING N N 56 
A1L3K N2  H21  SING N N 57 
# 
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 
A1L3K InChI            InChI                1.06  "InChI=1S/C25H23F3N2O/c1-17(18-6-3-2-4-7-18)29-24(31)30-15-14-23-20(16-30)8-5-9-22(23)19-10-12-21(13-11-19)25(26,27)28/h2-13,17H,14-16H2,1H3,(H,29,31)/t17-/m1/s1" 
A1L3K InChIKey         InChI                1.06  FDBXVSQDLWMMET-QGZVFWFLSA-N                                                                                                                                        
A1L3K SMILES_CANONICAL CACTVS               3.385 "C[C@H](NC(=O)N1CCc2c(C1)cccc2c3ccc(cc3)C(F)(F)F)c4ccccc4"                                                                                                         
A1L3K SMILES           CACTVS               3.385 "C[CH](NC(=O)N1CCc2c(C1)cccc2c3ccc(cc3)C(F)(F)F)c4ccccc4"                                                                                                          
A1L3K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1ccccc1)NC(=O)N2CCc3c(cccc3c4ccc(cc4)C(F)(F)F)C2"                                                                                                        
A1L3K SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1ccccc1)NC(=O)N2CCc3c(cccc3c4ccc(cc4)C(F)(F)F)C2"                                                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1L3K 
_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        "~{N}-[(1~{S})-1-phenylethyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1~{H}-isoquinoline-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L3K "Create component" 2024-08-07 PDBJ 
A1L3K "Initial release"  2025-04-16 RCSB 
# 
