data_A1H5I
# 
_chem_comp.id                                    A1H5I 
_chem_comp.name                                  "1-[7-[3-fluoranyl-4-(trifluoromethyl)phenoxy]-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 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-28 
_chem_comp.pdbx_modified_date                    2025-07-25 
_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                        367.337 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H5I 
_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        8S6Y 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1H5I C1   C1  C 0 1 N N N N N N 42.277 -24.612 6.935  -6.423 1.654  -0.049 C1   A1H5I 1  
A1H5I C2   C2  C 0 1 N N N N N N 41.920 -25.005 8.357  -6.225 0.188  -0.338 C2   A1H5I 2  
A1H5I C3   C3  C 0 1 N N N N N N 40.177 -23.223 8.466  -4.946 -1.897 -0.082 C3   A1H5I 3  
A1H5I C4   C4  C 0 1 N N N N N N 38.763 -23.258 9.032  -3.645 -2.033 -0.871 C4   A1H5I 4  
A1H5I C5   C5  C 0 1 Y N N N N N 38.876 -23.031 10.514 -2.546 -1.219 -0.238 C5   A1H5I 5  
A1H5I C6   C6  C 0 1 Y N N N N N 38.027 -22.162 11.199 -1.235 -1.553 -0.555 C6   A1H5I 6  
A1H5I C7   C7  C 0 1 Y N N N N N 38.187 -21.983 12.576 -0.181 -0.844 -0.020 C7   A1H5I 7  
A1H5I C8   C8  C 0 1 Y N N N N N 39.196 -22.683 13.241 -0.429 0.214  0.842  C8   A1H5I 8  
A1H5I C11  C9  C 0 1 Y N N N N N 41.767 -21.082 16.954 3.804  -0.780 1.056  C11  A1H5I 9  
A1H5I C12  C10 C 0 1 Y N N N N N 42.112 -19.896 16.318 4.429  0.015  0.113  C12  A1H5I 10 
A1H5I C15  C11 C 0 1 Y N N N N N 40.629 -20.443 14.497 2.493  1.427  0.016  C15  A1H5I 11 
A1H5I C16  C12 C 0 1 Y N N N N N 40.038 -23.539 12.551 -1.736 0.545  1.161  C16  A1H5I 12 
A1H5I C17  C13 C 0 1 Y N N N N N 39.875 -23.705 11.184 -2.794 -0.174 0.625  C17  A1H5I 13 
A1H5I C18  C14 C 0 1 N N N N N N 40.775 -24.653 10.441 -4.190 0.222  1.033  C18  A1H5I 14 
A1H5I O    O1  O 0 1 N N N N N N 42.520 -25.917 8.896  -7.018 -0.404 -1.040 O    A1H5I 15 
A1H5I C    C15 C 0 1 N N N N N N 43.337 -25.474 6.293  -7.688 2.147  -0.754 C    A1H5I 16 
A1H5I N    N1  N 0 1 N N N N N N 40.984 -24.321 9.026  -5.168 -0.465 0.182  N    A1H5I 17 
A1H5I O1   O2  O 0 1 N N N N N N 39.385 -22.523 14.584 0.604  0.922  1.371  O1   A1H5I 18 
A1H5I C9   C16 C 0 1 Y N N N N N 40.285 -21.639 15.125 1.862  0.623  0.954  C9   A1H5I 19 
A1H5I C14  C17 C 0 1 Y N N N N N 41.538 -19.588 15.098 3.774  1.120  -0.406 C14  A1H5I 20 
A1H5I F3   F1  F 0 1 N N N N N N 41.860 -18.443 14.485 4.387  1.897  -1.326 F3   A1H5I 21 
A1H5I C10  C18 C 0 1 Y N N N N N 40.854 -21.945 16.353 2.523  -0.480 1.477  C10  A1H5I 22 
A1H5I C13  C19 C 0 1 N N N N N N 43.083 -18.938 16.929 5.824  -0.318 -0.348 C13  A1H5I 23 
A1H5I F2   F2  F 0 1 N N N N N N 43.461 -18.096 15.991 6.272  -1.467 0.314  F2   A1H5I 24 
A1H5I F1   F3  F 0 1 N N N N N N 42.496 -18.296 17.926 5.816  -0.549 -1.728 F1   A1H5I 25 
A1H5I F    F4  F 0 1 N N N N N N 44.139 -19.603 17.363 6.679  0.750  -0.058 F    A1H5I 26 
A1H5I H120 H1  H 0 0 N N N N N N 41.366 -24.675 6.322  -6.525 1.801  1.027  H120 A1H5I 27 
A1H5I H110 H2  H 0 0 N N N N N N 42.640 -23.574 6.947  -5.562 2.215  -0.412 H110 A1H5I 28 
A1H5I H32  H3  H 0 1 N N N N N N 40.646 -22.262 8.723  -5.775 -2.296 -0.666 H32  A1H5I 29 
A1H5I H31  H4  H 0 1 N N N N N N 40.132 -23.328 7.372  -4.864 -2.438 0.861  H31  A1H5I 30 
A1H5I H42  H5  H 0 1 N N N N N N 38.153 -22.465 8.574  -3.347 -3.081 -0.892 H42  A1H5I 31 
A1H5I H41  H6  H 0 1 N N N N N N 38.301 -24.237 8.834  -3.806 -1.686 -1.891 H41  A1H5I 32 
A1H5I H6   H7  H 0 1 N N N N N N 37.251 -21.631 10.669 -1.040 -2.376 -1.227 H6   A1H5I 33 
A1H5I H7   H8  H 0 1 N N N N N N 37.538 -21.312 13.119 0.835  -1.112 -0.271 H7   A1H5I 34 
A1H5I H11  H9  H 0 1 N N N N N N 42.204 -21.333 17.909 4.317  -1.641 1.460  H11  A1H5I 35 
A1H5I H15  H10 H 0 1 N N N N N N 40.188 -20.184 13.546 1.982  2.288  -0.389 H15  A1H5I 36 
A1H5I H16  H11 H 0 1 N N N N N N 40.817 -24.074 13.074 -1.932 1.368  1.832  H16  A1H5I 37 
A1H5I H182 H12 H 0 0 N N N N N N 40.332 -25.659 10.495 -4.357 -0.057 2.074  H182 A1H5I 38 
A1H5I H181 H13 H 0 0 N N N N N N 41.755 -24.657 10.940 -4.309 1.300  0.923  H181 A1H5I 39 
A1H5I H1   H14 H 0 1 N N N N N N 43.530 -25.118 5.270  -7.831 3.207  -0.544 H1   A1H5I 40 
A1H5I H3   H15 H 0 1 N N N N N N 44.264 -25.415 6.883  -7.586 2.000  -1.829 H3   A1H5I 41 
A1H5I H2   H16 H 0 1 N N N N N N 42.990 -26.517 6.258  -8.549 1.586  -0.390 H2   A1H5I 42 
A1H5I H10  H17 H 0 1 N N N N N N 40.585 -22.865 16.850 2.034  -1.107 2.207  H10  A1H5I 43 
# 
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 
A1H5I O   C2   DOUB N N 1  
A1H5I C2  C1   SING N N 2  
A1H5I C2  N    SING N N 3  
A1H5I C1  C    SING N N 4  
A1H5I N   C3   SING N N 5  
A1H5I N   C18  SING N N 6  
A1H5I C3  C4   SING N N 7  
A1H5I C4  C5   SING N N 8  
A1H5I C5  C6   DOUB Y N 9  
A1H5I C5  C17  SING Y N 10 
A1H5I C6  C7   SING Y N 11 
A1H5I C7  C8   DOUB Y N 12 
A1H5I C18 C17  SING N N 13 
A1H5I C17 C16  DOUB Y N 14 
A1H5I C16 C8   SING Y N 15 
A1H5I C8  O1   SING N N 16 
A1H5I O1  C9   SING N N 17 
A1H5I C9  C15  DOUB Y N 18 
A1H5I C9  C10  SING Y N 19 
A1H5I C15 C14  SING Y N 20 
A1H5I C14 F3   SING N N 21 
A1H5I C14 C12  DOUB Y N 22 
A1H5I C10 C11  DOUB Y N 23 
A1H5I C11 C12  SING Y N 24 
A1H5I C12 C13  SING N N 25 
A1H5I C13 F2   SING N N 26 
A1H5I C13 F1   SING N N 27 
A1H5I C13 F    SING N N 28 
A1H5I C1  H120 SING N N 29 
A1H5I C1  H110 SING N N 30 
A1H5I C3  H32  SING N N 31 
A1H5I C3  H31  SING N N 32 
A1H5I C4  H42  SING N N 33 
A1H5I C4  H41  SING N N 34 
A1H5I C6  H6   SING N N 35 
A1H5I C7  H7   SING N N 36 
A1H5I C11 H11  SING N N 37 
A1H5I C15 H15  SING N N 38 
A1H5I C16 H16  SING N N 39 
A1H5I C18 H182 SING N N 40 
A1H5I C18 H181 SING N N 41 
A1H5I C   H1   SING N N 42 
A1H5I C   H3   SING N N 43 
A1H5I C   H2   SING N N 44 
A1H5I C10 H10  SING N N 45 
# 
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 
A1H5I InChI            InChI                1.06  "InChI=1S/C19H17F4NO2/c1-2-18(25)24-8-7-12-3-4-14(9-13(12)11-24)26-15-5-6-16(17(20)10-15)19(21,22)23/h3-6,9-10H,2,7-8,11H2,1H3" 
A1H5I InChIKey         InChI                1.06  DTKJDFBXPMKXOJ-UHFFFAOYSA-N                                                                                                     
A1H5I SMILES_CANONICAL CACTVS               3.385 "CCC(=O)N1CCc2ccc(Oc3ccc(c(F)c3)C(F)(F)F)cc2C1"                                                                                 
A1H5I SMILES           CACTVS               3.385 "CCC(=O)N1CCc2ccc(Oc3ccc(c(F)c3)C(F)(F)F)cc2C1"                                                                                 
A1H5I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CCc2ccc(cc2C1)Oc3ccc(c(c3)F)C(F)(F)F"                                                                                 
A1H5I SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)N1CCc2ccc(cc2C1)Oc3ccc(c(c3)F)C(F)(F)F"                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1H5I 
_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-[3-fluoranyl-4-(trifluoromethyl)phenoxy]-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 
A1H5I "Create component" 2024-02-28 PDBE 
A1H5I "Modify PCM"       2024-09-27 PDBE 
A1H5I "Initial release"  2025-07-30 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1H5I 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
