data_A1BKE
# 
_chem_comp.id                                    A1BKE 
_chem_comp.name                                  "(1S,2S)-N-[3,5-difluoro-4-(methanesulfonyl)phenyl]-2-(pyridin-3-yl)cyclopropane-1-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H14 F2 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-09 
_chem_comp.pdbx_modified_date                    2025-08-15 
_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                        352.356 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BKE 
_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        7HPP 
_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 
A1BKE N2  N1  N 0 1 Y N N N N N -47.720 -29.095 3.354  7.308  -0.557 0.735  N2  A1BKE 1  
A1BKE C3  C1  C 0 1 Y N N N N N -52.967 -27.850 12.498 -2.406 0.949  0.012  C3  A1BKE 2  
A1BKE C6  C2  C 0 1 N N N N N N -52.093 -29.002 7.812  1.526  -0.515 -0.315 C6  A1BKE 3  
A1BKE C9  C3  C 0 1 N N S N N N -50.696 -29.140 5.693  4.011  -0.075 -0.927 C9  A1BKE 4  
A1BKE C12 C4  C 0 1 Y N N N N N -46.894 -29.075 5.636  6.970  1.758  0.530  C12 A1BKE 5  
A1BKE C14 C5  C 0 1 Y N N N N N -48.976 -29.117 3.842  6.150  -0.809 0.158  C14 A1BKE 6  
A1BKE C1  C6  C 0 1 N N N N N N -55.919 -27.311 14.196 -5.602 0.829  1.668  C1  A1BKE 7  
A1BKE C10 C7  C 0 1 Y N N N N N -49.280 -29.119 5.220  5.333  0.222  -0.268 C10 A1BKE 8  
A1BKE C11 C8  C 0 1 Y N N N N N -48.209 -29.093 6.136  5.746  1.532  -0.081 C11 A1BKE 9  
A1BKE C13 C9  C 0 1 Y N N N N N -46.705 -29.076 4.241  7.733  0.677  0.929  C13 A1BKE 10 
A1BKE C15 C10 C 0 1 Y N N N N N -53.450 -27.145 9.813  -1.776 -1.729 0.347  C15 A1BKE 11 
A1BKE C16 C11 C 0 1 Y N N N N N -54.156 -26.500 10.845 -3.099 -1.336 0.248  C16 A1BKE 12 
A1BKE C2  C12 C 0 1 Y N N N N N -53.918 -26.848 12.191 -3.414 0.002  0.081  C2  A1BKE 13 
A1BKE C4  C13 C 0 1 Y N N N N N -52.266 -28.495 11.459 -1.082 0.559  0.105  C4  A1BKE 14 
A1BKE C5  C14 C 0 1 Y N N N N N -52.502 -28.151 10.112 -0.764 -0.782 0.273  C5  A1BKE 15 
A1BKE C7  C15 C 0 1 N N S N N N -51.068 -29.753 7.028  2.979  -0.863 -0.117 C7  A1BKE 16 
A1BKE C8  C16 C 0 1 N N N N N N -51.499 -30.416 5.734  3.710  -1.532 -1.283 C8  A1BKE 17 
A1BKE F1  F1  F 0 1 N N N N N N -52.717 -28.210 13.779 -2.716 2.254  -0.152 F1  A1BKE 18 
A1BKE F2  F2  F 0 1 N N N N N N -55.055 -25.543 10.525 -4.084 -2.258 0.319  F2  A1BKE 19 
A1BKE N1  N2  N 0 1 N N N N N N -51.762 -28.829 9.104  0.575  -1.177 0.372  N1  A1BKE 20 
A1BKE O1  O1  O 0 1 N N N N N N -55.687 -24.978 12.883 -5.768 -0.648 -0.548 O1  A1BKE 21 
A1BKE O2  O2  O 0 1 N N N N N N -53.888 -25.608 14.551 -5.054 1.708  -0.791 O2  A1BKE 22 
A1BKE O3  O3  O 0 1 N N N N N N -53.131 -28.579 7.302  1.213  0.362  -1.093 O3  A1BKE 23 
A1BKE S1  S1  S 0 1 N N N N N N -54.830 -26.006 13.495 -5.099 0.500  -0.044 S1  A1BKE 24 
A1BKE H2  H1  H 0 1 N N N N N N -51.280 -28.246 5.429  3.639  0.696  -1.602 H2  A1BKE 25 
A1BKE H11 H2  H 0 1 N N N N N N -46.048 -29.061 6.308  7.324  2.766  0.691  H11 A1BKE 26 
A1BKE H13 H3  H 0 1 N N N N N N -49.796 -29.134 3.139  5.835  -1.832 0.016  H13 A1BKE 27 
A1BKE H5  H4  H 0 1 N N N N N N -56.523 -26.886 15.011 -4.975 1.617  2.085  H5  A1BKE 28 
A1BKE H4  H5  H 0 1 N N N N N N -56.584 -27.696 13.409 -6.644 1.147  1.685  H4  A1BKE 29 
A1BKE H3  H6  H 0 1 N N N N N N -55.301 -28.132 14.588 -5.489 -0.078 2.261  H3  A1BKE 30 
A1BKE H10 H7  H 0 1 N N N N N N -48.394 -29.087 7.200  5.128  2.358  -0.403 H10 A1BKE 31 
A1BKE H12 H8  H 0 1 N N N N N N -45.694 -29.061 3.862  8.687  0.844  1.406  H12 A1BKE 32 
A1BKE H14 H9  H 0 1 N N N N N N -53.633 -26.870 8.785  -1.531 -2.773 0.477  H14 A1BKE 33 
A1BKE H6  H10 H 0 1 N N N N N N -51.541 -29.260 11.697 -0.296 1.298  0.047  H6  A1BKE 34 
A1BKE H1  H11 H 0 1 N N N N N N -50.261 -30.243 7.592  3.256  -1.166 0.892  H1  A1BKE 35 
A1BKE H9  H12 H 0 1 N N N N N N -52.559 -30.408 5.439  3.140  -1.720 -2.193 H9  A1BKE 36 
A1BKE H8  H13 H 0 1 N N N N N N -51.039 -31.365 5.423  4.469  -2.276 -1.040 H8  A1BKE 37 
A1BKE H7  H14 H 0 1 N N N N N N -50.890 -29.225 9.391  0.818  -1.928 0.936  H7  A1BKE 38 
# 
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 
A1BKE N2  C14 DOUB Y N 1  
A1BKE N2  C13 SING Y N 2  
A1BKE C14 C10 SING Y N 3  
A1BKE C13 C12 DOUB Y N 4  
A1BKE C10 C9  SING N N 5  
A1BKE C10 C11 DOUB Y N 6  
A1BKE C12 C11 SING Y N 7  
A1BKE C9  C8  SING N N 8  
A1BKE C9  C7  SING N N 9  
A1BKE C8  C7  SING N N 10 
A1BKE C7  C6  SING N N 11 
A1BKE O3  C6  DOUB N N 12 
A1BKE C6  N1  SING N N 13 
A1BKE N1  C5  SING N N 14 
A1BKE C15 C5  DOUB Y N 15 
A1BKE C15 C16 SING Y N 16 
A1BKE C5  C4  SING Y N 17 
A1BKE F2  C16 SING N N 18 
A1BKE C16 C2  DOUB Y N 19 
A1BKE C4  C3  DOUB Y N 20 
A1BKE C2  C3  SING Y N 21 
A1BKE C2  S1  SING N N 22 
A1BKE C3  F1  SING N N 23 
A1BKE O1  S1  DOUB N N 24 
A1BKE S1  C1  SING N N 25 
A1BKE S1  O2  DOUB N N 26 
A1BKE C9  H2  SING N N 27 
A1BKE C12 H11 SING N N 28 
A1BKE C14 H13 SING N N 29 
A1BKE C1  H5  SING N N 30 
A1BKE C1  H4  SING N N 31 
A1BKE C1  H3  SING N N 32 
A1BKE C11 H10 SING N N 33 
A1BKE C13 H12 SING N N 34 
A1BKE C15 H14 SING N N 35 
A1BKE C4  H6  SING N N 36 
A1BKE C7  H1  SING N N 37 
A1BKE C8  H9  SING N N 38 
A1BKE C8  H8  SING N N 39 
A1BKE N1  H7  SING N N 40 
# 
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 
A1BKE SMILES           ACDLabs              14.52   "CS(=O)(=O)c1c(F)cc(cc1F)NC(=O)C1CC1c1cccnc1"                                                                                                   
A1BKE InChI            InChI                1.06    "InChI=1S/C16H14F2N2O3S/c1-24(22,23)15-13(17)5-10(6-14(15)18)20-16(21)12-7-11(12)9-3-2-4-19-8-9/h2-6,8,11-12H,7H2,1H3,(H,20,21)/t11-,12+/m1/s1" 
A1BKE InChIKey         InChI                1.06    CNDFLDUSXNNHCV-NEPJUHHUSA-N                                                                                                                     
A1BKE SMILES_CANONICAL CACTVS               3.385   "C[S](=O)(=O)c1c(F)cc(NC(=O)[C@H]2C[C@@H]2c3cccnc3)cc1F"                                                                                        
A1BKE SMILES           CACTVS               3.385   "C[S](=O)(=O)c1c(F)cc(NC(=O)[CH]2C[CH]2c3cccnc3)cc1F"                                                                                           
A1BKE SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CS(=O)(=O)c1c(cc(cc1F)NC(=O)[C@H]2C[C@@H]2c3cccnc3)F"                                                                                          
A1BKE SMILES           "OpenEye OEToolkits" 3.1.0.0 "CS(=O)(=O)c1c(cc(cc1F)NC(=O)C2CC2c3cccnc3)F"                                                                                                   
# 
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 
A1BKE "SYSTEMATIC NAME" ACDLabs              14.52   "(1S,2S)-N-[3,5-difluoro-4-(methanesulfonyl)phenyl]-2-(pyridin-3-yl)cyclopropane-1-carboxamide"             
A1BKE "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(1~{S},2~{S})-~{N}-[3,5-bis(fluoranyl)-4-methylsulfonyl-phenyl]-2-pyridin-3-yl-cyclopropane-1-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 
A1BKE "Create component" 2024-12-09 RCSB 
A1BKE "Initial release"  2025-08-20 RCSB 
# 
