data_A1IBO
# 
_chem_comp.id                                    A1IBO 
_chem_comp.name                                  "~{N}-[(2~{R})-2-azanyl-2-(3-prop-1-en-2-ylphenyl)ethyl]-3,5-bis(fluoranyl)-~{N}-methyl-benzenesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H20 F2 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-14 
_chem_comp.pdbx_modified_date                    2024-06-28 
_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                        366.425 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IBO 
_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        9FB2 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1IBO C4  C1  C 0 1 N N R N N N -30.851 12.446 8.405  -1.653 1.516  -0.165 C4  A1IBO 1  
A1IBO C6  C2  C 0 1 Y N N N N N -31.612 11.140 8.519  -2.924 0.895  0.353  C6  A1IBO 2  
A1IBO C7  C3  C 0 1 Y N N N N N -32.863 11.004 7.932  -3.462 1.322  1.554  C7  A1IBO 3  
A1IBO C8  C4  C 0 1 Y N N N N N -33.559 9.822  8.028  -4.628 0.757  2.036  C8  A1IBO 4  
A1IBO C10 C5  C 0 1 Y N N N N N -31.762 8.854  9.313  -4.726 -0.674 0.111  C10 A1IBO 5  
A1IBO C13 C6  C 0 1 N N N N N N -30.227 7.923  11.026 -5.916 -1.473 -1.851 C13 A1IBO 6  
A1IBO C20 C7  C 0 1 Y N N N N N -26.307 10.973 3.797  3.464  -2.348 0.329  C20 A1IBO 7  
A1IBO C22 C8  C 0 1 Y N N N N N -26.588 11.294 2.500  4.703  -1.879 0.730  C22 A1IBO 8  
A1IBO C1  C9  C 0 1 N N N N N N -30.939 12.818 5.268  1.192  2.805  0.810  C1  A1IBO 9  
A1IBO N2  N1  N 0 1 N N N N N N -30.280 11.811 6.104  0.775  1.575  0.131  N2  A1IBO 10 
A1IBO C3  C10 C 0 1 N N N N N N -29.741 12.292 7.374  -0.452 0.890  0.546  C3  A1IBO 11 
A1IBO N5  N2  N 0 1 N N N N N N -30.272 12.906 9.696  -1.674 2.962  0.093  N5  A1IBO 12 
A1IBO C9  C11 C 0 1 Y N N N N N -33.018 8.752  8.712  -5.263 -0.239 1.322  C9  A1IBO 13 
A1IBO C11 C12 C 0 1 Y N N N N N -31.082 10.062 9.200  -3.552 -0.096 -0.374 C11 A1IBO 14 
A1IBO C12 C13 C 0 1 N N N N N N -31.160 7.711  10.057 -5.400 -1.741 -0.660 C12 A1IBO 15 
A1IBO C14 C14 C 0 1 N N N N N N -31.582 6.369  9.735  -5.501 -3.132 -0.090 C14 A1IBO 16 
A1IBO S15 S1  S 0 1 N N N N N N -29.830 10.363 5.499  1.688  0.961  -1.106 S15 A1IBO 17 
A1IBO O16 O1  O 0 1 N N N N N N -29.234 9.601  6.548  0.814  0.164  -1.893 O16 A1IBO 18 
A1IBO O17 O2  O 0 1 N N N N N N -30.960 9.845  4.789  2.433  2.050  -1.633 O17 A1IBO 19 
A1IBO C18 C15 C 0 1 Y N N N N N -28.582 10.728 4.319  2.860  -0.143 -0.390 C18 A1IBO 20 
A1IBO C19 C16 C 0 1 Y N N N N N -27.269 10.691 4.710  2.544  -1.480 -0.234 C19 A1IBO 21 
A1IBO F21 F1  F 0 1 N N N N N N -25.012 10.932 4.197  3.154  -3.654 0.481  F21 A1IBO 22 
A1IBO C23 C17 C 0 1 Y N N N N N -27.903 11.325 2.137  5.018  -0.540 0.573  C23 A1IBO 23 
A1IBO F24 F2  F 0 1 N N N N N N -28.216 11.642 0.852  6.227  -0.081 0.964  F24 A1IBO 24 
A1IBO C25 C18 C 0 1 Y N N N N N -28.919 11.049 3.014  4.095  0.328  0.015  C25 A1IBO 25 
A1IBO H26 H1  H 0 1 N N N N N N -31.547 13.216 8.042  -1.572 1.339  -1.238 H26 A1IBO 26 
A1IBO H35 H2  H 0 1 N N N N N N -33.294 11.836 7.394  -2.969 2.101  2.117  H35 A1IBO 27 
A1IBO H36 H3  H 0 1 N N N N N N -34.531 9.731  7.567  -5.043 1.095  2.974  H36 A1IBO 28 
A1IBO H39 H4  H 0 1 N N N N N N -29.800 7.085  11.557 -5.843 -0.475 -2.259 H39 A1IBO 29 
A1IBO H40 H5  H 0 1 N N N N N N -29.914 8.929  11.264 -6.408 -2.252 -2.414 H40 A1IBO 30 
A1IBO H45 H6  H 0 1 N N N N N N -25.803 11.514 1.792  5.422  -2.556 1.165  H45 A1IBO 31 
A1IBO H30 H7  H 0 1 N N N N N N -31.154 13.712 5.871  1.836  2.553  1.653  H30 A1IBO 32 
A1IBO H31 H8  H 0 1 N N N N N N -30.278 13.090 4.432  1.740  3.437  0.111  H31 A1IBO 33 
A1IBO H32 H9  H 0 1 N N N N N N -31.880 12.408 4.873  0.312  3.338  1.170  H32 A1IBO 34 
A1IBO H33 H10 H 0 1 N N N N N N -28.999 11.571 7.747  -0.576 0.989  1.625  H33 A1IBO 35 
A1IBO H34 H11 H 0 1 N N N N N N -29.258 13.267 7.215  -0.384 -0.166 0.284  H34 A1IBO 36 
A1IBO H27 H12 H 0 1 N N N N N N -31.002 13.007 10.372 -1.748 3.153  1.081  H27 A1IBO 37 
A1IBO H28 H13 H 0 1 N N N N N N -29.607 12.234 10.021 -0.862 3.412  -0.303 H28 A1IBO 38 
A1IBO H37 H15 H 0 1 N N N N N N -33.571 7.827  8.783  -6.173 -0.680 1.700  H37 A1IBO 39 
A1IBO H38 H16 H 0 1 N N N N N N -30.109 10.160 9.659  -3.133 -0.425 -1.313 H38 A1IBO 40 
A1IBO H41 H17 H 0 1 N N N N N N -31.044 5.652  10.372 -6.420 -3.222 0.489  H41 A1IBO 41 
A1IBO H42 H18 H 0 1 N N N N N N -32.664 6.273  9.909  -5.512 -3.858 -0.904 H42 A1IBO 42 
A1IBO H43 H19 H 0 1 N N N N N N -31.361 6.159  8.678  -4.644 -3.324 0.555  H43 A1IBO 43 
A1IBO H44 H20 H 0 1 N N N N N N -27.005 10.442 5.727  1.579  -1.846 -0.551 H44 A1IBO 44 
A1IBO H46 H21 H 0 1 N N N N N N -29.951 11.081 2.698  4.341  1.372  -0.108 H46 A1IBO 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 
A1IBO F24 C23 SING N N 1  
A1IBO C23 C22 DOUB Y N 2  
A1IBO C23 C25 SING Y N 3  
A1IBO C22 C20 SING Y N 4  
A1IBO C25 C18 DOUB Y N 5  
A1IBO C20 F21 SING N N 6  
A1IBO C20 C19 DOUB Y N 7  
A1IBO C18 C19 SING Y N 8  
A1IBO C18 S15 SING N N 9  
A1IBO O17 S15 DOUB N N 10 
A1IBO C1  N2  SING N N 11 
A1IBO S15 N2  SING N N 12 
A1IBO S15 O16 DOUB N N 13 
A1IBO N2  C3  SING N N 14 
A1IBO C3  C4  SING N N 15 
A1IBO C7  C8  DOUB Y N 16 
A1IBO C7  C6  SING Y N 17 
A1IBO C8  C9  SING Y N 18 
A1IBO C4  C6  SING N N 19 
A1IBO C4  N5  SING N N 20 
A1IBO C6  C11 DOUB Y N 21 
A1IBO C9  C10 DOUB Y N 22 
A1IBO C11 C10 SING Y N 23 
A1IBO C10 C12 SING N N 24 
A1IBO C14 C12 SING N N 25 
A1IBO C12 C13 DOUB N N 26 
A1IBO C4  H26 SING N N 27 
A1IBO C7  H35 SING N N 28 
A1IBO C8  H36 SING N N 29 
A1IBO C13 H39 SING N N 30 
A1IBO C13 H40 SING N N 31 
A1IBO C22 H45 SING N N 32 
A1IBO C1  H30 SING N N 33 
A1IBO C1  H31 SING N N 34 
A1IBO C1  H32 SING N N 35 
A1IBO C3  H33 SING N N 36 
A1IBO C3  H34 SING N N 37 
A1IBO N5  H27 SING N N 38 
A1IBO N5  H28 SING N N 39 
A1IBO C9  H37 SING N N 40 
A1IBO C11 H38 SING N N 41 
A1IBO C14 H41 SING N N 42 
A1IBO C14 H42 SING N N 43 
A1IBO C14 H43 SING N N 44 
A1IBO C19 H44 SING N N 45 
A1IBO C25 H46 SING N N 46 
# 
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 
A1IBO InChI            InChI                1.06  "InChI=1S/C18H20F2N2O2S/c1-12(2)13-5-4-6-14(7-13)18(21)11-22(3)25(23,24)17-9-15(19)8-16(20)10-17/h4-10,18H,1,11,21H2,2-3H3/t18-/m0/s1" 
A1IBO InChIKey         InChI                1.06  UBWQUDPTHTZTJA-SFHVURJKSA-N                                                                                                            
A1IBO SMILES_CANONICAL CACTVS               3.385 "CN(C[C@H](N)c1cccc(c1)C(C)=C)[S](=O)(=O)c2cc(F)cc(F)c2"                                                                               
A1IBO SMILES           CACTVS               3.385 "CN(C[CH](N)c1cccc(c1)C(C)=C)[S](=O)(=O)c2cc(F)cc(F)c2"                                                                                
A1IBO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=C)c1cccc(c1)[C@H](CN(C)S(=O)(=O)c2cc(cc(c2)F)F)N"                                                                                 
A1IBO SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=C)c1cccc(c1)C(CN(C)S(=O)(=O)c2cc(cc(c2)F)F)N"                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IBO 
_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        "~{N}-[(2~{R})-2-azanyl-2-(3-prop-1-en-2-ylphenyl)ethyl]-3,5-bis(fluoranyl)-~{N}-methyl-benzenesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IBO "Create component" 2024-05-14 PDBE 
A1IBO "Initial release"  2024-07-03 RCSB 
# 
