data_A1JHL
# 
_chem_comp.id                                    A1JHL 
_chem_comp.name                                  "(2~{S})-~{N}-[2,2-bis(fluoranyl)ethyl]-2-(2,3-dihydro-1~{H}-isoindol-5-ylamino)-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H20 F5 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-18 
_chem_comp.pdbx_modified_date                    2025-07-18 
_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                        413.384 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JHL 
_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        9RM7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1JHL O1  O1  O 0 1 N N N N N N -7.829  2.570 -14.393 0.676  1.340  1.639  O1  A1JHL 1  
A1JHL C1  C1  C 0 1 N N N N N N -10.768 5.077 -18.676 -3.892 -0.081 -3.279 C1  A1JHL 2  
A1JHL C2  C2  C 0 1 Y N N N N N -9.603  5.400 -17.762 -3.080 -0.498 -2.080 C2  A1JHL 3  
A1JHL C3  C3  C 0 1 Y N N N N N -9.662  5.013 -16.418 -1.858 0.100  -1.832 C3  A1JHL 4  
A1JHL C4  C4  C 0 1 Y N N N N N -8.615  5.281 -15.535 -1.113 -0.283 -0.733 C4  A1JHL 5  
A1JHL C5  C5  C 0 1 N N S N N N -8.704  4.790 -14.084 0.220  0.368  -0.463 C5  A1JHL 6  
A1JHL N1  N1  N 0 1 N N N N N N -8.612  5.833 -13.094 1.173  -0.645 -0.002 N1  A1JHL 7  
A1JHL C6  C6  C 0 1 Y N N N N N -8.790  5.588 -11.725 2.544  -0.445 -0.179 C6  A1JHL 8  
A1JHL C7  C7  C 0 1 Y N N N N N -8.642  6.666 -10.853 3.005  0.713  -0.792 C7  A1JHL 9  
A1JHL C8  C8  C 0 1 Y N N N N N -8.766  6.504 -9.479  4.362  0.908  -0.966 C8  A1JHL 10 
A1JHL C9  C9  C 0 1 Y N N N N N -9.087  5.245 -8.987  5.261  -0.048 -0.531 C9  A1JHL 11 
A1JHL C10 C10 C 0 1 Y N N N N N -9.269  4.158 -9.836  4.804  -1.204 0.081  C10 A1JHL 12 
A1JHL C11 C11 C 0 1 Y N N N N N -9.150  4.300 -11.226 3.450  -1.401 0.262  C11 A1JHL 13 
A1JHL C12 C12 C 0 1 N N N N N N -9.604  2.925 -9.028  6.002  -2.052 0.445  C12 A1JHL 14 
A1JHL N2  N2  N 0 1 N N N N N N -9.272  3.336 -7.643  7.166  -1.139 0.399  N2  A1JHL 15 
A1JHL C13 C13 C 0 1 N N N N N N -9.269  4.814 -7.559  6.771  -0.106 -0.585 C13 A1JHL 16 
A1JHL C14 C14 C 0 1 N N N N N N -7.619  3.694 -13.967 0.056  1.424  0.600  C14 A1JHL 17 
A1JHL N3  N3  N 0 1 N N N N N N -6.441  4.071 -13.473 -0.777 2.463  0.394  N3  A1JHL 18 
A1JHL C15 C15 C 0 1 N N N N N N -5.262  3.200 -13.363 -0.936 3.490  1.427  C15 A1JHL 19 
A1JHL C16 C16 C 0 1 N N N N N N -4.213  3.430 -14.440 -1.932 4.548  0.946  C16 A1JHL 20 
A1JHL F1  F1  F 0 1 N N N N N N -4.734  3.270 -15.670 -1.454 5.138  -0.229 F1  A1JHL 21 
A1JHL F2  F2  F 0 1 N N N N N N -3.749  4.702 -14.440 -3.168 3.944  0.695  F2  A1JHL 22 
A1JHL C17 C17 C 0 1 Y N N N N N -7.485  5.927 -16.027 -1.589 -1.261 0.119  C17 A1JHL 23 
A1JHL C18 C18 C 0 1 Y N N N N N -7.402  6.338 -17.363 -2.811 -1.858 -0.128 C18 A1JHL 24 
A1JHL C19 C19 C 0 1 N N N N N N -6.159  6.998 -17.878 -3.331 -2.925 0.800  C19 A1JHL 25 
A1JHL F3  F3  F 0 1 N N N N N N -6.404  7.857 -18.861 -4.090 -2.332 1.814  F3  A1JHL 26 
A1JHL F4  F4  F 0 1 N N N N N N -5.466  7.671 -16.964 -4.131 -3.820 0.081  F4  A1JHL 27 
A1JHL F5  F5  F 0 1 N N N N N N -5.315  6.116 -18.355 -2.254 -3.615 1.367  F5  A1JHL 28 
A1JHL C20 C20 C 0 1 Y N N N N N -8.462  6.055 -18.214 -3.559 -1.473 -1.225 C20 A1JHL 29 
A1JHL H3  H1  H 0 1 N N N N N N -11.488 5.909 -18.661 -3.622 -0.700 -4.135 H3  A1JHL 30 
A1JHL H1  H2  H 0 1 N N N N N N -10.399 4.929 -19.702 -4.953 -0.207 -3.061 H1  A1JHL 31 
A1JHL H2  H3  H 0 1 N N N N N N -11.263 4.158 -18.328 -3.691 0.965  -3.509 H2  A1JHL 32 
A1JHL H4  H4  H 0 1 N N N N N N -10.538 4.495 -16.056 -1.486 0.864  -2.498 H4  A1JHL 33 
A1JHL H5  H5  H 0 1 N N N N N N -9.678  4.291 -13.970 0.592  0.827  -1.378 H5  A1JHL 34 
A1JHL H6  H6  H 0 1 N N N N N N -7.698  6.227 -13.189 0.852  -1.454 0.426  H6  A1JHL 35 
A1JHL H7  H7  H 0 1 N N N N N N -8.427  7.646 -11.254 2.304  1.460  -1.133 H7  A1JHL 36 
A1JHL H8  H8  H 0 1 N N N N N N -8.616  7.337 -8.809  4.720  1.808  -1.442 H8  A1JHL 37 
A1JHL H9  H9  H 0 1 N N N N N N -9.324  3.468 -11.892 3.095  -2.300 0.743  H9  A1JHL 38 
A1JHL H10 H10 H 0 1 N N N N N N -10.670 2.669 -9.120  5.883  -2.461 1.448  H10 A1JHL 39 
A1JHL H11 H11 H 0 1 N N N N N N -8.992  2.067 -9.343  6.126  -2.858 -0.279 H11 A1JHL 40 
A1JHL H21 H12 H 0 1 N N N N N N -9.955  2.967 -7.012  7.340  -0.729 1.304  H21 A1JHL 41 
A1JHL H14 H14 H 0 1 N N N N N N -10.221 5.187 -7.154  7.101  -0.392 -1.584 H14 A1JHL 42 
A1JHL H13 H15 H 0 1 N N N N N N -8.439  5.171 -6.932  7.195  0.859  -0.309 H13 A1JHL 43 
A1JHL H15 H16 H 0 1 N N N N N N -6.352  5.015 -13.154 -1.273 2.531  -0.437 H15 A1JHL 44 
A1JHL H16 H17 H 0 1 N N N N N N -4.794  3.375 -12.383 -1.308 3.031  2.342  H16 A1JHL 45 
A1JHL H17 H18 H 0 1 N N N N N N -5.598  2.155 -13.427 0.028  3.961  1.622  H17 A1JHL 46 
A1JHL H18 H19 H 0 1 N N N N N N -3.389  2.720 -14.273 -2.050 5.312  1.714  H18 A1JHL 47 
A1JHL H19 H20 H 0 1 N N N N N N -6.654  6.116 -15.364 -1.007 -1.560 0.978  H19 A1JHL 48 
A1JHL H20 H21 H 0 1 N N N N N N -8.399  6.350 -19.251 -4.515 -1.936 -1.417 H20 A1JHL 49 
# 
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 
A1JHL C1  C2  SING N N 1  
A1JHL C2  C3  DOUB Y N 2  
A1JHL C3  C4  SING Y N 3  
A1JHL C4  C5  SING N N 4  
A1JHL C5  N1  SING N N 5  
A1JHL N1  C6  SING N N 6  
A1JHL C6  C7  DOUB Y N 7  
A1JHL C7  C8  SING Y N 8  
A1JHL C8  C9  DOUB Y N 9  
A1JHL C9  C10 SING Y N 10 
A1JHL C10 C11 DOUB Y N 11 
A1JHL C10 C12 SING N N 12 
A1JHL C12 N2  SING N N 13 
A1JHL N2  C13 SING N N 14 
A1JHL C5  C14 SING N N 15 
A1JHL C14 O1  DOUB N N 16 
A1JHL C14 N3  SING N N 17 
A1JHL N3  C15 SING N N 18 
A1JHL C15 C16 SING N N 19 
A1JHL C16 F1  SING N N 20 
A1JHL C16 F2  SING N N 21 
A1JHL C4  C17 DOUB Y N 22 
A1JHL C17 C18 SING Y N 23 
A1JHL C18 C19 SING N N 24 
A1JHL C19 F3  SING N N 25 
A1JHL C19 F4  SING N N 26 
A1JHL C19 F5  SING N N 27 
A1JHL C18 C20 DOUB Y N 28 
A1JHL C2  C20 SING Y N 29 
A1JHL C6  C11 SING Y N 30 
A1JHL C9  C13 SING N N 31 
A1JHL C1  H3  SING N N 32 
A1JHL C1  H1  SING N N 33 
A1JHL C1  H2  SING N N 34 
A1JHL C3  H4  SING N N 35 
A1JHL C5  H5  SING N N 36 
A1JHL N1  H6  SING N N 37 
A1JHL C7  H7  SING N N 38 
A1JHL C8  H8  SING N N 39 
A1JHL C11 H9  SING N N 40 
A1JHL C12 H10 SING N N 41 
A1JHL C12 H11 SING N N 42 
A1JHL N2  H21 SING N N 43 
A1JHL C13 H14 SING N N 44 
A1JHL C13 H13 SING N N 45 
A1JHL N3  H15 SING N N 46 
A1JHL C15 H16 SING N N 47 
A1JHL C15 H17 SING N N 48 
A1JHL C16 H18 SING N N 49 
A1JHL C17 H19 SING N N 50 
A1JHL C20 H20 SING N N 51 
# 
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 
A1JHL InChI            InChI                1.06  "InChI=1S/C20H20F5N3O/c1-11-4-13(6-15(5-11)20(23,24)25)18(19(29)27-10-17(21)22)28-16-3-2-12-8-26-9-14(12)7-16/h2-7,17-18,26,28H,8-10H2,1H3,(H,27,29)/t18-/m0/s1" 
A1JHL InChIKey         InChI                1.06  DXHLVVVVEFLCRN-SFHVURJKSA-N                                                                                                                                      
A1JHL SMILES_CANONICAL CACTVS               3.385 "Cc1cc(cc(c1)C(F)(F)F)[C@H](Nc2ccc3CNCc3c2)C(=O)NCC(F)F"                                                                                                         
A1JHL SMILES           CACTVS               3.385 "Cc1cc(cc(c1)C(F)(F)F)[CH](Nc2ccc3CNCc3c2)C(=O)NCC(F)F"                                                                                                          
A1JHL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1)C(F)(F)F)[C@@H](C(=O)NCC(F)F)Nc2ccc3c(c2)CNC3"                                                                                                      
A1JHL SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(cc(c1)C(F)(F)F)C(C(=O)NCC(F)F)Nc2ccc3c(c2)CNC3"                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1JHL 
_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~{S})-~{N}-[2,2-bis(fluoranyl)ethyl]-2-(2,3-dihydro-1~{H}-isoindol-5-ylamino)-2-[3-methyl-5-(trifluoromethyl)phenyl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JHL "Create component" 2025-06-18 PDBE 
A1JHL "Initial release"  2025-07-23 RCSB 
# 
