data_A1B1V
# 
_chem_comp.id                                    A1B1V 
_chem_comp.name                                  "(R)-N-(4-amino-4'-fluoro-[1,1'-biphenyl]-3-yl)-4-(S-methylsulfonimidoyl)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H18 F N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-20 
_chem_comp.pdbx_modified_date                    2025-09-12 
_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                        383.439 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B1V 
_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        9NTB 
_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 
A1B1V N1  N1  N 0 1 N N N N N N -27.306 -14.819 2.298  -7.149 -0.553 0.066  N1  A1B1V 1  
A1B1V N3  N2  N 0 1 N N N N N N -19.769 -19.841 1.706  0.842  -4.046 -0.051 N3  A1B1V 2  
A1B1V C4  C1  C 0 1 Y N N N N N -23.262 -16.034 0.924  -2.506 1.161  -0.687 C4  A1B1V 3  
A1B1V C5  C2  C 0 1 Y N N N N N -23.021 -17.361 0.587  -1.975 -0.016 -0.155 C5  A1B1V 4  
A1B1V C6  C3  C 0 1 Y N N N N N -24.092 -18.235 0.444  -2.824 -0.952 0.437  C6  A1B1V 5  
A1B1V C7  C4  C 0 1 Y N N N N N -25.389 -17.794 0.639  -4.181 -0.710 0.493  C7  A1B1V 6  
A1B1V C8  C5  C 0 1 N N N N N N -21.619 -17.832 0.373  -0.520 -0.269 -0.220 C8  A1B1V 7  
A1B1V C10 C6  C 0 1 Y N N N N N -19.820 -19.707 -2.013 2.282  -0.663 0.173  C10 A1B1V 8  
A1B1V C13 C7  C 0 1 Y N N N N N -18.165 -20.582 0.063  3.131  -3.292 -0.149 C13 A1B1V 9  
A1B1V C15 C8  C 0 1 Y N N N N N -18.142 -20.424 -3.731 4.635  0.148  0.060  C15 A1B1V 10 
A1B1V C17 C9  C 0 1 Y N N N N N -18.628 -20.616 -6.103 5.149  2.486  0.249  C17 A1B1V 11 
A1B1V C20 C10 C 0 1 Y N N N N N -16.789 -20.311 -4.054 5.993  -0.137 -0.079 C20 A1B1V 12 
A1B1V C1  C11 C 0 1 N N N N N N -27.836 -15.169 -0.325 -6.795 1.635  1.587  C1  A1B1V 13 
A1B1V C11 C12 C 0 1 Y N N N N N -18.589 -20.289 -2.317 3.638  -0.950 0.035  C11 A1B1V 14 
A1B1V C12 C13 C 0 1 Y N N N N N -17.782 -20.718 -1.264 4.058  -2.269 -0.126 C12 A1B1V 15 
A1B1V C14 C14 C 0 1 Y N N N N N -19.396 -19.979 0.377  1.779  -3.009 -0.017 C14 A1B1V 16 
A1B1V C16 C15 C 0 1 Y N N N N N -19.053 -20.541 -4.784 4.218  1.468  0.227  C16 A1B1V 17 
A1B1V C18 C16 C 0 1 Y N N N N N -17.284 -20.533 -6.356 6.497  2.198  0.106  C18 A1B1V 18 
A1B1V C19 C17 C 0 1 Y N N N N N -16.350 -20.384 -5.369 6.917  0.887  -0.055 C19 A1B1V 19 
A1B1V C2  C18 C 0 1 Y N N N N N -25.608 -16.467 0.970  -4.701 0.458  -0.036 C2  A1B1V 20 
A1B1V C3  C19 C 0 1 Y N N N N N -24.553 -15.579 1.121  -3.865 1.390  -0.624 C3  A1B1V 21 
A1B1V C9  C20 C 0 1 Y N N N N N -20.219 -19.539 -0.680 1.354  -1.690 0.150  C9  A1B1V 22 
A1B1V F1  F1  F 0 1 N N N N N N -16.850 -20.619 -7.646 7.405  3.198  0.128  F1  A1B1V 23 
A1B1V N2  N3  N 0 1 N N N N N N -21.471 -18.936 -0.392 -0.011 -1.406 0.294  N2  A1B1V 24 
A1B1V O1  O1  O 0 1 N N N N N N -28.115 -17.045 1.457  -6.820 1.454  -1.138 O1  A1B1V 25 
A1B1V O2  O2  O 0 1 N N N N N N -20.671 -17.197 0.820  0.217  0.549  -0.736 O2  A1B1V 26 
A1B1V S1  S1  S 0 1 N N R N N N -27.268 -15.905 1.204  -6.435 0.759  0.040  S1  A1B1V 27 
A1B1V H1  H1  H 0 1 N N N N N N -27.925 -15.061 3.045  -7.016 -1.192 -0.651 H1  A1B1V 28 
A1B1V H3  H3  H 0 1 N N N N N N -19.051 -20.213 2.295  1.137  -4.963 -0.167 H3  A1B1V 29 
A1B1V H4  H4  H 0 1 N N N N N N -19.903 -18.872 1.916  -0.104 -3.849 0.041  H4  A1B1V 30 
A1B1V H5  H5  H 0 1 N N N N N N -22.432 -15.351 1.033  -1.854 1.891  -1.142 H5  A1B1V 31 
A1B1V H6  H6  H 0 1 N N N N N N -23.911 -19.266 0.179  -2.420 -1.865 0.850  H6  A1B1V 32 
A1B1V H7  H7  H 0 1 N N N N N N -26.220 -18.476 0.534  -4.839 -1.434 0.951  H7  A1B1V 33 
A1B1V H8  H8  H 0 1 N N N N N N -20.471 -19.383 -2.812 1.955  0.359  0.302  H8  A1B1V 34 
A1B1V H9  H9  H 0 1 N N N N N N -17.520 -20.938 0.852  3.458  -4.313 -0.278 H9  A1B1V 35 
A1B1V H10 H10 H 0 1 N N N N N N -19.338 -20.737 -6.908 4.827  3.508  0.378  H10 A1B1V 36 
A1B1V H11 H11 H 0 1 N N N N N N -16.068 -20.164 -3.264 6.321  -1.158 -0.204 H11 A1B1V 37 
A1B1V H12 H12 H 0 1 N N N N N N -28.869 -14.813 -0.199 -6.251 2.579  1.605  H12 A1B1V 38 
A1B1V H13 H13 H 0 1 N N N N N N -27.185 -14.322 -0.588 -7.866 1.831  1.653  H13 A1B1V 39 
A1B1V H14 H14 H 0 1 N N N N N N -27.803 -15.920 -1.128 -6.486 1.021  2.433  H14 A1B1V 40 
A1B1V H15 H15 H 0 1 N N N N N N -16.828 -21.171 -1.488 5.109  -2.492 -0.234 H15 A1B1V 41 
A1B1V H16 H16 H 0 1 N N N N N N -20.110 -20.574 -4.567 3.168  1.693  0.338  H16 A1B1V 42 
A1B1V H17 H17 H 0 1 N N N N N N -15.298 -20.325 -5.606 7.968  0.668  -0.166 H17 A1B1V 43 
A1B1V H18 H18 H 0 1 N N N N N N -24.737 -14.549 1.388  -4.277 2.302  -1.030 H18 A1B1V 44 
A1B1V H19 H19 H 0 1 N N N N N N -22.293 -19.353 -0.779 -0.588 -2.027 0.764  H19 A1B1V 45 
# 
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 
A1B1V F1  C18 SING N N 1  
A1B1V C18 C17 DOUB Y N 2  
A1B1V C18 C19 SING Y N 3  
A1B1V C17 C16 SING Y N 4  
A1B1V C19 C20 DOUB Y N 5  
A1B1V C16 C15 DOUB Y N 6  
A1B1V C20 C15 SING Y N 7  
A1B1V C15 C11 SING N N 8  
A1B1V C11 C10 DOUB Y N 9  
A1B1V C11 C12 SING Y N 10 
A1B1V C10 C9  SING Y N 11 
A1B1V C12 C13 DOUB Y N 12 
A1B1V C9  N2  SING N N 13 
A1B1V C9  C14 DOUB Y N 14 
A1B1V N2  C8  SING N N 15 
A1B1V C1  S1  SING N N 16 
A1B1V C13 C14 SING Y N 17 
A1B1V C8  C5  SING N N 18 
A1B1V C8  O2  DOUB N N 19 
A1B1V C14 N3  SING N N 20 
A1B1V C6  C5  DOUB Y N 21 
A1B1V C6  C7  SING Y N 22 
A1B1V C5  C4  SING Y N 23 
A1B1V C7  C2  DOUB Y N 24 
A1B1V C4  C3  DOUB Y N 25 
A1B1V C2  C3  SING Y N 26 
A1B1V C2  S1  SING N N 27 
A1B1V S1  O1  DOUB N N 28 
A1B1V S1  N1  DOUB N N 29 
A1B1V N1  H1  SING N N 30 
A1B1V N3  H3  SING N N 31 
A1B1V N3  H4  SING N N 32 
A1B1V C4  H5  SING N N 33 
A1B1V C6  H6  SING N N 34 
A1B1V C7  H7  SING N N 35 
A1B1V C10 H8  SING N N 36 
A1B1V C13 H9  SING N N 37 
A1B1V C17 H10 SING N N 38 
A1B1V C20 H11 SING N N 39 
A1B1V C1  H12 SING N N 40 
A1B1V C1  H13 SING N N 41 
A1B1V C1  H14 SING N N 42 
A1B1V C12 H15 SING N N 43 
A1B1V C16 H16 SING N N 44 
A1B1V C19 H17 SING N N 45 
A1B1V C3  H18 SING N N 46 
A1B1V N2  H19 SING N N 47 
# 
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 
A1B1V SMILES           ACDLabs              14.52   "O=S(C)(=N)c1ccc(cc1)C(=O)Nc1cc(ccc1N)c1ccc(F)cc1"                                                                                                
A1B1V InChI            InChI                1.06    "InChI=1S/C20H18FN3O2S/c1-27(23,26)17-9-4-14(5-10-17)20(25)24-19-12-15(6-11-18(19)22)13-2-7-16(21)8-3-13/h2-12,23H,22H2,1H3,(H,24,25)/t27-/m1/s1" 
A1B1V InChIKey         InChI                1.06    JPFMYSJUFUEHBI-HHHXNRCGSA-N                                                                                                                       
A1B1V SMILES_CANONICAL CACTVS               3.385   "C[S@@](=N)(=O)c1ccc(cc1)C(=O)Nc2cc(ccc2N)c3ccc(F)cc3"                                                                                            
A1B1V SMILES           CACTVS               3.385   "C[S](=N)(=O)c1ccc(cc1)C(=O)Nc2cc(ccc2N)c3ccc(F)cc3"                                                                                              
A1B1V SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CS(=N)(=O)c1ccc(cc1)C(=O)Nc2cc(ccc2N)c3ccc(cc3)F"                                                                                                
A1B1V SMILES           "OpenEye OEToolkits" 3.1.0.0 "CS(=N)(=O)c1ccc(cc1)C(=O)Nc2cc(ccc2N)c3ccc(cc3)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 
A1B1V "SYSTEMATIC NAME" ACDLabs              14.52   "N-(4-amino-4'-fluoro[1,1'-biphenyl]-3-yl)-4-[(R)-S-methanesulfonimidoyl]benzamide" 
A1B1V "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[2-azanyl-5-(4-fluorophenyl)phenyl]-4-(methylsulfonimidoyl)benzamide"         
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B1V "Create component"  2025-03-20 RCSB 
A1B1V "Modify descriptor" 2025-04-01 RCSB 
A1B1V "Initial release"   2025-09-17 RCSB 
# 
