data_A1L1O
# 
_chem_comp.id                                    A1L1O 
_chem_comp.name                                  "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 H18 F3 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                        333.348 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L1O 
_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        8ZBH 
_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 
A1L1O N1   N1  N 0 1 N N N N N N 11.274 -12.204 -3.134 4.484  0.092  -0.509 N1   A1L1O 1  
A1L1O C4   C1  C 0 1 Y N N N N N 10.030 -14.065 -2.031 2.115  -0.434 -0.351 C4   A1L1O 2  
A1L1O C5   C2  C 0 1 Y N N N N N 8.991  -13.286 -1.781 2.464  -1.703 0.056  C5   A1L1O 3  
A1L1O C6   C3  C 0 1 Y N N N N N 10.215 -15.244 -1.279 0.782  -0.050 -0.357 C6   A1L1O 4  
A1L1O C7   C4  C 0 1 Y N N N N N 9.294  -15.566 -0.301 -0.209 -0.943 0.037  C7   A1L1O 5  
A1L1O C8   C5  C 0 1 Y N N N N N 8.221  -14.748 -0.034 0.148  -2.230 0.437  C8   A1L1O 6  
A1L1O C10  C6  C 0 1 Y N N N N N 9.515  -16.822 0.510  -1.634 -0.529 0.030  C10  A1L1O 7  
A1L1O C13  C7  C 0 1 Y N N N N N 9.964  -19.051 2.024  -4.292 0.243  0.019  C13  A1L1O 8  
A1L1O C15  C8  C 0 1 Y N N N N N 9.583  -16.713 1.881  -1.987 0.756  -0.376 C15  A1L1O 9  
A1L1O C17  C9  C 0 1 N N N N N N 12.532 -11.632 -3.548 5.413  0.914  0.019  C17  A1L1O 10 
A1L1O C1   C10 C 0 1 N N N N N N 8.842  -12.028 -2.603 3.891  -2.175 0.119  C1   A1L1O 11 
A1L1O C11  C11 C 0 1 Y N N N N N 9.681  -18.037 -0.114 -2.624 -1.426 0.425  C11  A1L1O 12 
A1L1O C12  C12 C 0 1 Y N N N N N 9.905  -19.159 0.653  -3.948 -1.036 0.417  C12  A1L1O 13 
A1L1O C14  C13 C 0 1 Y N N N N N 9.804  -17.833 2.646  -3.314 1.135  -0.380 C14  A1L1O 14 
A1L1O C16  C14 C 0 1 N N N N N N 10.210 -20.290 2.857  -5.740 0.663  0.012  C16  A1L1O 15 
A1L1O C18  C15 C 0 1 N N N N N N 12.683 -10.124 -3.495 5.074  2.356  0.294  C18  A1L1O 16 
A1L1O C19  C16 C 0 1 N N N N N N 13.969 -9.649  -2.843 6.294  3.063  0.887  C19  A1L1O 17 
A1L1O C2   C17 C 0 1 N N N N N N 10.192 -11.329 -2.676 4.782  -1.323 -0.783 C2   A1L1O 18 
A1L1O C3   C18 C 0 1 N N N N N N 11.014 -13.653 -3.140 3.135  0.571  -0.826 C3   A1L1O 19 
A1L1O C9   C19 C 0 1 Y N N N N N 8.048  -13.599 -0.769 1.474  -2.599 0.444  C9   A1L1O 20 
A1L1O F1   F1  F 0 1 N N N N N N 9.355  -21.273 2.485  -6.305 0.368  -1.232 F1   A1L1O 21 
A1L1O F2   F2  F 0 1 N N N N N N 10.055 -19.993 4.170  -6.430 -0.028 1.014  F2   A1L1O 22 
A1L1O F3   F3  F 0 1 N N N N N N 11.482 -20.691 2.646  -5.827 2.039  0.250  F3   A1L1O 23 
A1L1O O1   O1  O 0 1 N N N N N N 13.416 -12.312 -3.926 6.522  0.493  0.273  O1   A1L1O 24 
A1L1O H61  H1  H 0 1 N N N N N N 11.064 -15.885 -1.465 0.512  0.948  -0.668 H61  A1L1O 25 
A1L1O H81  H2  H 0 1 N N N N N N 7.520  -15.006 0.746  -0.613 -2.933 0.741  H81  A1L1O 26 
A1L1O H151 H3  H 0 0 N N N N N N 9.463  -15.750 2.354  -1.224 1.454  -0.687 H151 A1L1O 27 
A1L1O H12  H4  H 0 1 N N N N N N 8.106  -11.362 -2.130 4.253  -2.111 1.145  H12  A1L1O 28 
A1L1O H11  H5  H 0 1 N N N N N N 8.504  -12.287 -3.617 3.934  -3.213 -0.211 H11  A1L1O 29 
A1L1O H111 H6  H 0 0 N N N N N N 9.636  -18.110 -1.191 -2.356 -2.425 0.736  H111 A1L1O 30 
A1L1O H121 H7  H 0 0 N N N N N N 10.034 -20.121 0.180  -4.716 -1.731 0.724  H121 A1L1O 31 
A1L1O H141 H8  H 0 0 N N N N N N 9.852  -17.759 3.722  -3.588 2.133  -0.690 H141 A1L1O 32 
A1L1O H181 H9  H 0 0 N N N N N N 12.656 -9.738  -4.525 4.787  2.846  -0.637 H181 A1L1O 33 
A1L1O H182 H10 H 0 0 N N N N N N 11.836 -9.712  -2.927 4.246  2.407  1.001  H182 A1L1O 34 
A1L1O H192 H11 H 0 0 N N N N N N 13.998 -8.549  -2.846 6.581  2.574  1.817  H192 A1L1O 35 
A1L1O H191 H12 H 0 0 N N N N N N 14.011 -10.014 -1.806 7.122  3.013  0.180  H191 A1L1O 36 
A1L1O H193 H13 H 0 0 N N N N N N 14.831 -10.040 -3.404 6.049  4.107  1.086  H193 A1L1O 37 
A1L1O H23  H14 H 0 1 N N N N N N 10.109 -10.482 -3.373 4.571  -1.548 -1.828 H23  A1L1O 38 
A1L1O H22  H15 H 0 1 N N N N N N 10.446 -10.955 -1.673 5.831  -1.528 -0.565 H22  A1L1O 39 
A1L1O H32  H16 H 0 1 N N N N N N 10.589 -13.934 -4.115 2.962  1.525  -0.330 H32  A1L1O 40 
A1L1O H31  H17 H 0 1 N N N N N N 11.964 -14.185 -2.988 3.041  0.701  -1.904 H31  A1L1O 41 
A1L1O H91  H18 H 0 1 N N N N N N 7.209  -12.946 -0.579 1.748  -3.596 0.755  H91  A1L1O 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 
A1L1O C1  C2   SING N N 1  
A1L1O C1  C5   SING N N 2  
A1L1O C2  N1   SING N N 3  
A1L1O N1  C3   SING N N 4  
A1L1O N1  C17  SING N N 5  
A1L1O C3  C4   SING N N 6  
A1L1O C4  C5   DOUB Y N 7  
A1L1O C4  C6   SING Y N 8  
A1L1O C5  C9   SING Y N 9  
A1L1O C6  C7   DOUB Y N 10 
A1L1O C7  C8   SING Y N 11 
A1L1O C7  C10  SING N N 12 
A1L1O C8  C9   DOUB Y N 13 
A1L1O C10 C11  DOUB Y N 14 
A1L1O C10 C15  SING Y N 15 
A1L1O C11 C12  SING Y N 16 
A1L1O C12 C13  DOUB Y N 17 
A1L1O C13 C14  SING Y N 18 
A1L1O C13 C16  SING N N 19 
A1L1O C14 C15  DOUB Y N 20 
A1L1O C16 F1   SING N N 21 
A1L1O C16 F2   SING N N 22 
A1L1O C16 F3   SING N N 23 
A1L1O C17 C18  SING N N 24 
A1L1O C17 O1   DOUB N N 25 
A1L1O C18 C19  SING N N 26 
A1L1O C6  H61  SING N N 27 
A1L1O C8  H81  SING N N 28 
A1L1O C15 H151 SING N N 29 
A1L1O C1  H12  SING N N 30 
A1L1O C1  H11  SING N N 31 
A1L1O C11 H111 SING N N 32 
A1L1O C12 H121 SING N N 33 
A1L1O C14 H141 SING N N 34 
A1L1O C18 H181 SING N N 35 
A1L1O C18 H182 SING N N 36 
A1L1O C19 H192 SING N N 37 
A1L1O C19 H191 SING N N 38 
A1L1O C19 H193 SING N N 39 
A1L1O C2  H23  SING N N 40 
A1L1O C2  H22  SING N N 41 
A1L1O C3  H32  SING N N 42 
A1L1O C3  H31  SING N N 43 
A1L1O 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 
A1L1O InChI            InChI                1.06  "InChI=1S/C19H18F3NO/c1-2-18(24)23-10-9-14-3-4-15(11-16(14)12-23)13-5-7-17(8-6-13)19(20,21)22/h3-8,11H,2,9-10,12H2,1H3" 
A1L1O InChIKey         InChI                1.06  ZYQGABWQIVIATN-UHFFFAOYSA-N                                                                                             
A1L1O SMILES_CANONICAL CACTVS               3.385 "CCC(=O)N1CCc2ccc(cc2C1)c3ccc(cc3)C(F)(F)F"                                                                             
A1L1O SMILES           CACTVS               3.385 "CCC(=O)N1CCc2ccc(cc2C1)c3ccc(cc3)C(F)(F)F"                                                                             
A1L1O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CCc2ccc(cc2C1)c3ccc(cc3)C(F)(F)F"                                                                             
A1L1O SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CCc2ccc(cc2C1)c3ccc(cc3)C(F)(F)F"                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1L1O 
_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        "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 
A1L1O "Create component" 2024-05-08 PDBJ 
A1L1O "Initial release"  2025-04-16 RCSB 
# 
