data_A1B9E
# 
_chem_comp.id                                    A1B9E 
_chem_comp.name                                  "(2R)-2-(3-chloro-5-cyclopropylphenyl)-N-(2,2-difluoroethyl)-2-[(2,3-dihydro-1H-isoindol-5-yl)amino]acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H22 Cl F2 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-11 
_chem_comp.pdbx_modified_date                    2025-04-18 
_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                        405.869 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B9E 
_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        7I9U 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1B9E N1  N1  N  0 1 N N N N N N -6.309  2.443 -12.773 -0.850 2.229  -0.446 N1  A1B9E 1  
A1B9E N3  N2  N  0 1 N N N N N N -9.040  2.496 -7.215  7.351  -0.705 0.028  N3  A1B9E 2  
A1B9E C4  C1  C  0 1 N N R N N N -7.798  4.118 -13.723 0.238  0.104  0.202  C4  A1B9E 3  
A1B9E C5  C2  C  0 1 Y N N N N N -8.806  4.372 -11.458 2.647  -0.471 0.101  C5  A1B9E 4  
A1B9E C6  C3  C  0 1 Y N N N N N -8.492  5.516 -10.712 2.921  0.602  0.940  C6  A1B9E 5  
A1B9E C7  C4  C  0 1 Y N N N N N -8.485  5.460 -9.328  4.222  0.869  1.315  C7  A1B9E 6  
A1B9E C8  C5  C  0 1 Y N N N N N -8.794  4.259 -8.698  5.254  0.069  0.859  C8  A1B9E 7  
A1B9E C10 C6  C  0 1 Y N N N N N -9.183  3.185 -10.822 3.685  -1.273 -0.356 C10 A1B9E 8  
A1B9E C13 C7  C  0 1 Y N N N N N -8.027  4.441 -15.196 -1.047 -0.682 0.194  C13 A1B9E 9  
A1B9E C15 C8  C  0 1 Y N N N N N -9.192  4.311 -17.297 -2.509 -2.259 -0.862 C15 A1B9E 10 
A1B9E C17 C9  C  0 1 Y N N N N N -7.065  5.403 -17.202 -3.128 -1.265 1.227  C17 A1B9E 11 
A1B9E C20 C10 C  0 1 N N N N N N -4.682  6.466 -17.100 -5.515 -0.615 2.017  C20 A1B9E 12 
A1B9E C21 C11 C  0 1 Y N N N N N -6.990  5.078 -15.857 -1.949 -0.544 1.233  C21 A1B9E 13 
A1B9E O1  O1  O  0 1 N N N N N N -7.985  1.738 -14.092 0.839  1.439  -1.649 O1  A1B9E 14 
A1B9E C1  C12 C  0 1 N N N N N N -7.359  2.649 -13.569 0.098  1.305  -0.698 C1  A1B9E 15 
A1B9E C2  C13 C  0 1 N N N N N N -5.077  3.213 -12.834 -0.990 3.393  -1.325 C2  A1B9E 16 
A1B9E C3  C14 C  0 1 N N N N N N -4.360  3.054 -14.154 -2.135 4.275  -0.824 C3  A1B9E 17 
A1B9E F1  F1  F  0 1 N N N N N N -4.673  1.886 -14.772 -3.326 3.541  -0.829 F1  A1B9E 18 
A1B9E F2  F2  F  0 1 N N N N N N -3.017  3.016 -13.965 -1.858 4.704  0.479  F2  A1B9E 19 
A1B9E N2  N3  N  0 1 N N N N N N -8.889  4.461 -12.840 1.332  -0.743 -0.281 N2  A1B9E 20 
A1B9E C9  C15 C  0 1 Y N N N N N -9.164  3.141 -9.436  4.984  -1.002 0.024  C9  A1B9E 21 
A1B9E C11 C16 C  0 1 N N N N N N -9.529  2.013 -8.514  6.292  -1.684 -0.308 C11 A1B9E 22 
A1B9E C12 C17 C  0 1 N N N N N N -8.941  3.965 -7.232  6.746  0.119  1.099  C12 A1B9E 23 
A1B9E C14 C18 C  0 1 Y N N N N N -9.146  4.062 -15.935 -1.328 -1.537 -0.855 C14 A1B9E 24 
A1B9E CL1 CL1 CL 0 0 N N N N N N -10.572 3.831 -18.259 -2.862 -3.334 -2.178 CL1 A1B9E 25 
A1B9E C16 C19 C  0 1 Y N N N N N -8.163  4.968 -17.927 -3.407 -2.124 0.181  C16 A1B9E 26 
A1B9E C18 C20 C  0 1 N N N N N N -5.907  6.070 -17.858 -4.109 -1.113 2.361  C18 A1B9E 27 
A1B9E C19 C21 C  0 1 N N N N N N -4.612  5.359 -18.065 -5.295 -2.080 2.402  C19 A1B9E 28 
A1B9E H1  H1  H  0 1 N N N N N N -6.373  1.714 -12.092 -1.442 2.121  0.314  H1  A1B9E 29 
A1B9E H2  H2  H  0 1 N N N N N N -9.676  2.215 -6.496  8.183  -1.171 0.356  H2  A1B9E 30 
A1B9E H4  H4  H  0 1 N N N N N N -6.933  4.723 -13.412 0.456  0.435  1.217  H4  A1B9E 31 
A1B9E H5  H5  H  0 1 N N N N N N -8.255  6.441 -11.216 2.116  1.228  1.297  H5  A1B9E 32 
A1B9E H6  H6  H  0 1 N N N N N N -8.243  6.337 -8.746  4.435  1.704  1.967  H6  A1B9E 33 
A1B9E H7  H7  H  0 1 N N N N N N -9.482  2.322 -11.398 3.475  -2.108 -1.008 H7  A1B9E 34 
A1B9E H8  H8  H  0 1 N N N N N N -4.613  6.259 -16.022 -6.013 0.027  2.743  H8  A1B9E 35 
A1B9E H9  H9  H  0 1 N N N N N N -4.183  7.421 -17.323 -5.729 -0.397 0.971  H9  A1B9E 36 
A1B9E H10 H10 H  0 1 N N N N N N -6.095  5.329 -15.307 -1.731 0.128  2.050  H10 A1B9E 37 
A1B9E H11 H11 H  0 1 N N N N N N -4.410  2.875 -12.027 -0.062 3.965  -1.320 H11 A1B9E 38 
A1B9E H12 H12 H  0 1 N N N N N N -5.318  4.276 -12.689 -1.206 3.059  -2.339 H12 A1B9E 39 
A1B9E H13 H13 H  0 1 N N N N N N -4.630  3.907 -14.794 -2.240 5.141  -1.477 H13 A1B9E 40 
A1B9E H14 H14 H  0 1 N N N N N N -9.115  5.414 -13.040 1.142  -1.493 -0.866 H14 A1B9E 41 
A1B9E H15 H15 H  0 1 N N N N N N -10.617 1.851 -8.494  6.330  -1.930 -1.369 H15 A1B9E 42 
A1B9E H16 H16 H  0 1 N N N N N N -9.025  1.080 -8.807  6.410  -2.586 0.292  H16 A1B9E 43 
A1B9E H17 H17 H  0 1 N N N N N N -8.064  4.312 -6.666  6.984  -0.301 2.076  H17 A1B9E 44 
A1B9E H18 H18 H  0 1 N N N N N N -9.849  4.430 -6.822  7.104  1.146  1.031  H18 A1B9E 45 
A1B9E H19 H19 H  0 1 N N N N N N -9.977  3.575 -15.446 -0.626 -1.642 -1.669 H19 A1B9E 46 
A1B9E H20 H20 H  0 1 N N N N N N -8.210  5.146 -18.991 -4.329 -2.687 0.176  H20 A1B9E 47 
A1B9E H21 H21 H  0 1 N N N N N N -6.180  6.760 -18.670 -3.683 -0.798 3.313  H21 A1B9E 48 
A1B9E H22 H22 H  0 1 N N N N N N -4.490  4.326 -17.707 -5.649 -2.401 3.382  H22 A1B9E 49 
A1B9E H23 H23 H  0 1 N N N N N N -4.060  5.488 -19.008 -5.365 -2.825 1.610  H23 A1B9E 50 
# 
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 
A1B9E CL1 C15 SING N N 1  
A1B9E C19 C18 SING N N 2  
A1B9E C19 C20 SING N N 3  
A1B9E C16 C15 DOUB Y N 4  
A1B9E C16 C17 SING Y N 5  
A1B9E C18 C17 SING N N 6  
A1B9E C18 C20 SING N N 7  
A1B9E C15 C14 SING Y N 8  
A1B9E C17 C21 DOUB Y N 9  
A1B9E C14 C13 DOUB Y N 10 
A1B9E C21 C13 SING Y N 11 
A1B9E C13 C4  SING N N 12 
A1B9E F1  C3  SING N N 13 
A1B9E C3  F2  SING N N 14 
A1B9E C3  C2  SING N N 15 
A1B9E O1  C1  DOUB N N 16 
A1B9E C4  C1  SING N N 17 
A1B9E C4  N2  SING N N 18 
A1B9E C1  N1  SING N N 19 
A1B9E N2  C5  SING N N 20 
A1B9E C2  N1  SING N N 21 
A1B9E C5  C10 DOUB Y N 22 
A1B9E C5  C6  SING Y N 23 
A1B9E C10 C9  SING Y N 24 
A1B9E C6  C7  DOUB Y N 25 
A1B9E C9  C8  DOUB Y N 26 
A1B9E C9  C11 SING N N 27 
A1B9E C7  C8  SING Y N 28 
A1B9E C8  C12 SING N N 29 
A1B9E C11 N3  SING N N 30 
A1B9E C12 N3  SING N N 31 
A1B9E N1  H1  SING N N 32 
A1B9E N3  H2  SING N N 33 
A1B9E C4  H4  SING N N 34 
A1B9E C6  H5  SING N N 35 
A1B9E C7  H6  SING N N 36 
A1B9E C10 H7  SING N N 37 
A1B9E C20 H8  SING N N 38 
A1B9E C20 H9  SING N N 39 
A1B9E C21 H10 SING N N 40 
A1B9E C2  H11 SING N N 41 
A1B9E C2  H12 SING N N 42 
A1B9E C3  H13 SING N N 43 
A1B9E N2  H14 SING N N 44 
A1B9E C11 H15 SING N N 45 
A1B9E C11 H16 SING N N 46 
A1B9E C12 H17 SING N N 47 
A1B9E C12 H18 SING N N 48 
A1B9E C14 H19 SING N N 49 
A1B9E C16 H20 SING N N 50 
A1B9E C18 H21 SING N N 51 
A1B9E C19 H22 SING N N 52 
A1B9E C19 H23 SING N N 53 
# 
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 
A1B9E SMILES           ACDLabs              14.52   "FC(F)CNC(=O)C(Nc1ccc2CNCc2c1)c1cc(cc(Cl)c1)C1CC1"                                                                                                                    
A1B9E InChI            InChI                1.06    "InChI=1S/C21H22ClF2N3O/c22-17-6-14(12-1-2-12)5-15(7-17)20(21(28)26-11-19(23)24)27-18-4-3-13-9-25-10-16(13)8-18/h3-8,12,19-20,25,27H,1-2,9-11H2,(H,26,28)/t20-/m1/s1" 
A1B9E InChIKey         InChI                1.06    ZBDKUHJVDDPOHR-HXUWFJFHSA-N                                                                                                                                           
A1B9E SMILES_CANONICAL CACTVS               3.385   "FC(F)CNC(=O)[C@H](Nc1ccc2CNCc2c1)c3cc(Cl)cc(c3)C4CC4"                                                                                                                
A1B9E SMILES           CACTVS               3.385   "FC(F)CNC(=O)[CH](Nc1ccc2CNCc2c1)c3cc(Cl)cc(c3)C4CC4"                                                                                                                 
A1B9E SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1N[C@H](c3cc(cc(c3)Cl)C4CC4)C(=O)NCC(F)F)CNC2"                                                                                                              
A1B9E SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1NC(c3cc(cc(c3)Cl)C4CC4)C(=O)NCC(F)F)CNC2"                                                                                                                  
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1B9E "SYSTEMATIC NAME" ACDLabs              14.52   "(2R)-2-(3-chloro-5-cyclopropylphenyl)-N-(2,2-difluoroethyl)-2-[(2,3-dihydro-1H-isoindol-5-yl)amino]acetamide"                   
A1B9E "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{R})-~{N}-[2,2-bis(fluoranyl)ethyl]-2-(3-chloranyl-5-cyclopropyl-phenyl)-2-(2,3-dihydro-1~{H}-isoindol-5-ylamino)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 
A1B9E "Create component" 2025-04-11 RCSB 
A1B9E "Initial release"  2025-04-23 RCSB 
# 
