data_A1IAD
# 
_chem_comp.id                                    A1IAD 
_chem_comp.name                                  "[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]-[2-(2-methylpropylamino)phenyl]methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H23 N O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "[6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl][2-(isobutylamino)phenyl]methanone" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-07 
_chem_comp.pdbx_modified_date                    2025-04-11 
_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                        417.520 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IAD 
_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        9F8N 
_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 
A1IAD C10  C1  C 0 1 Y N N N N N 11.131 16.457 23.519 -0.285 0.125  -2.204 C10  A1IAD 1  
A1IAD C15  C2  C 0 1 Y N N N N N 13.395 16.671 26.130 1.585  -1.249 0.337  C15  A1IAD 2  
A1IAD C11  C3  C 0 1 Y N N N N N 11.056 15.138 23.954 -0.895 0.582  -1.034 C11  A1IAD 3  
A1IAD C12  C4  C 0 1 N N N N N N 11.691 14.810 25.333 -0.181 0.504  0.255  C12  A1IAD 4  
A1IAD C14  C5  C 0 1 Y N N N N N 12.283 15.848 26.314 1.215  0.067  0.293  C14  A1IAD 5  
A1IAD C01  C6  C 0 1 N N N N N N 9.079  10.071 23.732 -5.863 3.451  1.295  C01  A1IAD 6  
A1IAD C02  C7  C 0 1 N N N N N N 9.322  10.688 22.359 -4.567 2.643  1.390  C02  A1IAD 7  
A1IAD C03  C8  C 0 1 N N N N N N 9.621  9.586  21.329 -4.810 1.385  2.226  C03  A1IAD 8  
A1IAD C04  C9  C 0 1 N N N N N N 10.436 11.739 22.401 -4.112 2.242  -0.015 C04  A1IAD 9  
A1IAD C06  C10 C 0 1 Y N N N N N 10.404 14.202 23.108 -2.192 1.116  -1.091 C06  A1IAD 10 
A1IAD C07  C11 C 0 1 Y N N N N N 9.863  14.620 21.893 -2.854 1.184  -2.311 C07  A1IAD 11 
A1IAD C08  C12 C 0 1 Y N N N N N 9.954  15.933 21.483 -2.237 0.728  -3.458 C08  A1IAD 12 
A1IAD C09  C13 C 0 1 Y N N N N N 10.593 16.849 22.298 -0.955 0.206  -3.405 C09  A1IAD 13 
A1IAD C16  C14 C 0 1 Y N N N N N 14.217 16.820 25.015 0.643  -2.383 0.347  C16  A1IAD 14 
A1IAD C17  C15 C 0 1 Y N N N N N 14.491 15.825 24.083 0.823  -3.452 -0.535 C17  A1IAD 15 
A1IAD C18  C16 C 0 1 Y N N N N N 15.357 16.099 23.015 -0.059 -4.509 -0.522 C18  A1IAD 16 
A1IAD C19  C17 C 0 1 Y N N N N N 15.899 17.367 22.880 -1.128 -4.514 0.366  C19  A1IAD 17 
A1IAD C21  C18 C 0 1 Y N N N N N 15.611 18.353 23.803 -1.311 -3.454 1.245  C21  A1IAD 18 
A1IAD C22  C19 C 0 1 Y N N N N N 14.770 18.077 24.859 -0.430 -2.395 1.243  C22  A1IAD 19 
A1IAD C24  C20 C 0 1 Y N N N N N 12.259 16.866 28.449 3.571  0.335  0.328  C24  A1IAD 20 
A1IAD C25  C21 C 0 1 Y N N N N N 11.719 17.049 29.724 4.758  1.074  0.328  C25  A1IAD 21 
A1IAD C26  C22 C 0 1 Y N N N N N 10.600 16.314 30.125 4.722  2.453  0.288  C26  A1IAD 22 
A1IAD C28  C23 C 0 1 Y N N N N N 10.021 15.389 29.264 3.500  3.117  0.247  C28  A1IAD 23 
A1IAD C29  C24 C 0 1 Y N N N N N 10.552 15.202 28.004 2.327  2.405  0.245  C29  A1IAD 24 
A1IAD C30  C25 C 0 1 Y N N N N N 11.692 15.951 27.592 2.345  0.997  0.287  C30  A1IAD 25 
A1IAD N05  N1  N 0 1 N N N N N N 10.239 12.772 23.426 -2.811 1.573  0.066  N05  A1IAD 26 
A1IAD O13  O1  O 0 1 N N N N N N 11.748 13.689 25.730 -0.753 0.803  1.288  O13  A1IAD 27 
A1IAD O20  O2  O 0 1 N N N N N N 16.753 17.667 21.813 -1.996 -5.558 0.375  O20  A1IAD 28 
A1IAD O27  O3  O 0 1 N N N N N N 10.072 16.506 31.405 5.882  3.163  0.289  O27  A1IAD 29 
A1IAD S23  S1  S 0 1 Y N N N N N 13.619 17.582 27.614 3.330  -1.407 0.374  S23  A1IAD 30 
A1IAD H101 H1  H 0 0 N N N N N N 11.617 17.192 24.143 0.713  -0.287 -2.168 H101 A1IAD 31 
A1IAD H011 H2  H 0 0 N N N N N N 8.866  10.868 24.460 -6.635 2.844  0.822  H011 A1IAD 32 
A1IAD H012 H3  H 0 0 N N N N N N 8.221  9.385  23.679 -6.187 3.737  2.296  H012 A1IAD 33 
A1IAD H013 H4  H 0 0 N N N N N N 9.974  9.515  24.048 -5.690 4.347  0.699  H013 A1IAD 34 
A1IAD H021 H5  H 0 0 N N N N N N 8.396  11.193 22.048 -3.794 3.250  1.862  H021 A1IAD 35 
A1IAD H033 H6  H 0 0 N N N N N N 8.801  8.852  21.328 -5.582 0.778  1.753  H033 A1IAD 36 
A1IAD H032 H7  H 0 0 N N N N N N 9.713  10.034 20.329 -3.886 0.810  2.294  H032 A1IAD 37 
A1IAD H031 H8  H 0 0 N N N N N N 10.563 9.083  21.593 -5.134 1.671  3.227  H031 A1IAD 38 
A1IAD H041 H9  H 0 0 N N N N N N 11.388 11.227 22.603 -4.843 1.563  -0.454 H041 A1IAD 39 
A1IAD H042 H10 H 0 0 N N N N N N 10.486 12.231 21.418 -4.024 3.133  -0.637 H042 A1IAD 40 
A1IAD H071 H11 H 0 0 N N N N N N 9.363  13.901 21.261 -3.852 1.594  -2.361 H071 A1IAD 41 
A1IAD H081 H12 H 0 0 N N N N N N 9.532  16.242 20.538 -2.756 0.783  -4.404 H081 A1IAD 42 
A1IAD H091 H13 H 0 0 N N N N N N 10.675 17.879 21.983 -0.481 -0.148 -4.309 H091 A1IAD 43 
A1IAD H171 H14 H 0 0 N N N N N N 14.040 14.849 24.181 1.653  -3.448 -1.227 H171 A1IAD 44 
A1IAD H181 H15 H 0 0 N N N N N N 15.600 15.326 22.301 0.079  -5.336 -1.204 H181 A1IAD 45 
A1IAD H211 H16 H 0 0 N N N N N N 16.043 19.337 23.698 -2.143 -3.461 1.934  H211 A1IAD 46 
A1IAD H221 H17 H 0 0 N N N N N N 14.540 18.853 25.574 -0.573 -1.571 1.927  H221 A1IAD 47 
A1IAD H251 H18 H 0 0 N N N N N N 12.167 17.760 30.402 5.709  0.563  0.360  H251 A1IAD 48 
A1IAD H281 H19 H 0 0 N N N N N N 9.160  14.819 29.580 3.475  4.196  0.216  H281 A1IAD 49 
A1IAD H291 H20 H 0 0 N N N N N N 10.103 14.488 27.330 1.383  2.929  0.213  H291 A1IAD 50 
A1IAD H051 H21 H 0 0 N N N N N N 9.304  12.662 23.763 -2.381 1.450  0.927  H051 A1IAD 51 
A1IAD H201 H22 H 0 0 N N N N N N 17.030 18.574 21.874 -1.747 -6.272 0.978  H201 A1IAD 52 
A1IAD H271 H23 H 0 0 N N N N N N 10.579 17.167 31.861 6.233  3.343  -0.593 H271 A1IAD 53 
# 
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 
A1IAD C03 C02  SING N N 1  
A1IAD C08 C07  DOUB Y N 2  
A1IAD C08 C09  SING Y N 3  
A1IAD O20 C19  SING N N 4  
A1IAD C07 C06  SING Y N 5  
A1IAD C09 C10  DOUB Y N 6  
A1IAD C02 C04  SING N N 7  
A1IAD C02 C01  SING N N 8  
A1IAD C04 N05  SING N N 9  
A1IAD C19 C18  DOUB Y N 10 
A1IAD C19 C21  SING Y N 11 
A1IAD C18 C17  SING Y N 12 
A1IAD C06 N05  SING N N 13 
A1IAD C06 C11  DOUB Y N 14 
A1IAD C10 C11  SING Y N 15 
A1IAD C21 C22  DOUB Y N 16 
A1IAD C11 C12  SING N N 17 
A1IAD C17 C16  DOUB Y N 18 
A1IAD C22 C16  SING Y N 19 
A1IAD C16 C15  SING N N 20 
A1IAD C12 O13  DOUB N N 21 
A1IAD C12 C14  SING N N 22 
A1IAD C15 C14  DOUB Y N 23 
A1IAD C15 S23  SING Y N 24 
A1IAD C14 C30  SING Y N 25 
A1IAD C30 C29  DOUB Y N 26 
A1IAD C30 C24  SING Y N 27 
A1IAD S23 C24  SING Y N 28 
A1IAD C29 C28  SING Y N 29 
A1IAD C24 C25  DOUB Y N 30 
A1IAD C28 C26  DOUB Y N 31 
A1IAD C25 C26  SING Y N 32 
A1IAD C26 O27  SING N N 33 
A1IAD C10 H101 SING N N 34 
A1IAD C01 H011 SING N N 35 
A1IAD C01 H012 SING N N 36 
A1IAD C01 H013 SING N N 37 
A1IAD C02 H021 SING N N 38 
A1IAD C03 H033 SING N N 39 
A1IAD C03 H032 SING N N 40 
A1IAD C03 H031 SING N N 41 
A1IAD C04 H041 SING N N 42 
A1IAD C04 H042 SING N N 43 
A1IAD C07 H071 SING N N 44 
A1IAD C08 H081 SING N N 45 
A1IAD C09 H091 SING N N 46 
A1IAD C17 H171 SING N N 47 
A1IAD C18 H181 SING N N 48 
A1IAD C21 H211 SING N N 49 
A1IAD C22 H221 SING N N 50 
A1IAD C25 H251 SING N N 51 
A1IAD C28 H281 SING N N 52 
A1IAD C29 H291 SING N N 53 
A1IAD N05 H051 SING N N 54 
A1IAD O20 H201 SING N N 55 
A1IAD O27 H271 SING N N 56 
# 
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 
A1IAD InChI            InChI                1.06  "InChI=1S/C25H23NO3S/c1-15(2)14-26-21-6-4-3-5-19(21)24(29)23-20-12-11-18(28)13-22(20)30-25(23)16-7-9-17(27)10-8-16/h3-13,15,26-28H,14H2,1-2H3" 
A1IAD InChIKey         InChI                1.06  LHXIHNYBKAUCPW-UHFFFAOYSA-N                                                                                                                    
A1IAD SMILES_CANONICAL CACTVS               3.385 "CC(C)CNc1ccccc1C(=O)c2c(sc3cc(O)ccc23)c4ccc(O)cc4"                                                                                            
A1IAD SMILES           CACTVS               3.385 "CC(C)CNc1ccccc1C(=O)c2c(sc3cc(O)ccc23)c4ccc(O)cc4"                                                                                            
A1IAD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)CNc1ccccc1C(=O)c2c3ccc(cc3sc2c4ccc(cc4)O)O"                                                                                              
A1IAD SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CNc1ccccc1C(=O)c2c3ccc(cc3sc2c4ccc(cc4)O)O"                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1IAD 
_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-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]-[2-(2-methylpropylamino)phenyl]methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IAD "Create component" 2024-05-07 PDBE 
A1IAD "Initial release"  2025-04-16 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IAD 
_pdbx_chem_comp_synonyms.name         "[6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl][2-(isobutylamino)phenyl]methanone" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
