data_A1IAF
# 
_chem_comp.id                                    A1IAF 
_chem_comp.name                                  "[2-(4-hydroxyphenyl)-6-oxidanyl-1-benzothiophen-3-yl]-[2-(2-morpholin-4-ylethylamino)phenyl]methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H26 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "[6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl]{2-[(2-morpholinoethyl)amino]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                        474.571 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IAF 
_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        9F8O 
_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 
A1IAF C10  C1  C 0 1 N N N N N N -40.383 18.983 -13.415 -3.531 -0.080 0.602  C10  A1IAF 1  
A1IAF C11  C2  C 0 1 N N N N N N -40.581 20.463 -13.024 -4.259 -0.079 -0.743 C11  A1IAF 2  
A1IAF C13  C3  C 0 1 N N N N N N -39.679 22.256 -12.079 -6.092 -1.431 0.081  C13  A1IAF 3  
A1IAF C14  C4  C 0 1 N N N N N N -40.275 23.326 -12.998 -7.598 -1.434 0.356  C14  A1IAF 4  
A1IAF C16  C5  C 0 1 N N N N N N -39.096 22.393 -14.755 -7.953 0.076  -1.470 C16  A1IAF 5  
A1IAF C18  C6  C 0 1 Y N N N N N -45.308 15.778 -13.209 2.145  -0.374 -0.339 C18  A1IAF 6  
A1IAF C20  C7  C 0 1 Y N N N N N -45.552 14.859 -15.596 2.656  2.085  -0.485 C20  A1IAF 7  
A1IAF C21  C8  C 0 1 Y N N N N N -45.703 13.603 -16.131 3.379  2.990  0.297  C21  A1IAF 8  
A1IAF C22  C9  C 0 1 Y N N N N N -45.403 13.371 -17.473 3.028  4.322  0.306  C22  A1IAF 9  
A1IAF C23  C10 C 0 1 Y N N N N N -44.923 14.404 -18.237 1.958  4.767  -0.460 C23  A1IAF 10 
A1IAF C25  C11 C 0 1 Y N N N N N -44.741 15.665 -17.696 1.236  3.871  -1.240 C25  A1IAF 11 
A1IAF C26  C12 C 0 1 Y N N N N N -45.082 15.893 -16.358 1.583  2.537  -1.259 C26  A1IAF 12 
A1IAF C29  C13 C 0 1 Y N N N N N -47.709 14.575 -10.700 4.902  -2.794 -0.681 C29  A1IAF 13 
A1IAF O31  O1  O 0 1 N N N N N N -47.940 15.026 -8.369  5.038  -5.161 -0.627 O31  A1IAF 14 
A1IAF C32  C14 C 0 1 Y N N N N N -46.203 16.107 -9.591  2.921  -4.106 -0.341 C32  A1IAF 15 
A1IAF C33  C15 C 0 1 Y N N N N N -45.507 16.319 -10.764 2.166  -2.963 -0.262 C33  A1IAF 16 
A1IAF C34  C16 C 0 1 Y N N N N N -45.932 15.638 -11.937 2.770  -1.696 -0.392 C34  A1IAF 17 
A1IAF C02  C17 C 0 1 N N N N N N -44.073 16.691 -13.349 0.711  -0.175 -0.127 C02  A1IAF 18 
A1IAF C03  C18 C 0 1 Y N N N N N -42.780 16.111 -13.895 0.173  -0.085 1.245  C03  A1IAF 19 
A1IAF C04  C19 C 0 1 Y N N N N N -42.716 14.756 -14.219 1.040  -0.073 2.340  C04  A1IAF 20 
A1IAF C05  C20 C 0 1 Y N N N N N -41.531 14.221 -14.736 0.532  0.012  3.618  C05  A1IAF 21 
A1IAF C06  C21 C 0 1 Y N N N N N -40.418 15.010 -14.905 -0.836 0.085  3.824  C06  A1IAF 22 
A1IAF C07  C22 C 0 1 Y N N N N N -40.483 16.357 -14.571 -1.706 0.075  2.752  C07  A1IAF 23 
A1IAF C08  C23 C 0 1 Y N N N N N -41.639 16.900 -14.059 -1.212 -0.005 1.456  C08  A1IAF 24 
A1IAF C17  C24 C 0 1 N N N N N N -38.596 21.280 -13.822 -6.450 0.094  -1.763 C17  A1IAF 25 
A1IAF C19  C25 C 0 1 Y N N N N N -45.880 15.009 -14.224 3.027  0.658  -0.499 C19  A1IAF 26 
A1IAF C28  C26 C 0 1 Y N N N N N -47.003 14.791 -11.885 4.146  -1.620 -0.603 C28  A1IAF 27 
A1IAF C30  C27 C 0 1 Y N N N N N -47.286 15.248 -9.567  4.295  -4.026 -0.550 C30  A1IAF 28 
A1IAF N09  N1  N 0 1 N N N N N N -41.635 18.313 -13.707 -2.085 -0.016 0.375  N09  A1IAF 29 
A1IAF N12  N2  N 0 1 N N N N N N -39.419 21.052 -12.708 -5.709 -0.143 -0.516 N12  A1IAF 30 
A1IAF O01  O2  O 0 1 N N N N N N -44.154 17.860 -13.034 -0.039 -0.084 -1.082 O01  A1IAF 31 
A1IAF O15  O3  O 0 1 N N N N N N -39.457 23.559 -14.105 -8.300 -1.171 -0.863 O15  A1IAF 32 
A1IAF O24  O4  O 0 1 N N N N N N -44.634 14.166 -19.604 1.612  6.080  -0.444 O24  A1IAF 33 
A1IAF S27  S1  S 0 1 Y N N N N N -47.222 14.162 -13.493 4.658  0.059  -0.723 S27  A1IAF 34 
A1IAF H102 H1  H 0 0 N N N N N N -39.890 18.461 -12.582 -3.846 0.785  1.186  H102 A1IAF 35 
A1IAF H101 H2  H 0 0 N N N N N N -39.742 18.937 -14.308 -3.773 -0.993 1.146  H101 A1IAF 36 
A1IAF H111 H3  H 0 0 N N N N N N -41.033 20.998 -13.872 -4.017 0.834  -1.287 H111 A1IAF 37 
A1IAF H112 H4  H 0 0 N N N N N N -41.255 20.515 -12.156 -3.944 -0.944 -1.327 H112 A1IAF 38 
A1IAF H131 H5  H 0 0 N N N N N N -38.735 22.641 -11.667 -5.551 -1.574 1.016  H131 A1IAF 39 
A1IAF H132 H6  H 0 0 N N N N N N -40.388 22.071 -11.259 -5.847 -2.239 -0.609 H132 A1IAF 40 
A1IAF H142 H7  H 0 0 N N N N N N -40.387 24.262 -12.432 -7.896 -2.408 0.744  H142 A1IAF 41 
A1IAF H141 H8  H 0 0 N N N N N N -41.262 22.989 -13.347 -7.836 -0.662 1.087  H141 A1IAF 42 
A1IAF H161 H9  H 0 0 N N N N N N -39.974 22.017 -15.301 -8.201 0.893  -0.792 H161 A1IAF 43 
A1IAF H162 H10 H 0 0 N N N N N N -38.294 22.631 -15.469 -8.507 0.195  -2.401 H162 A1IAF 44 
A1IAF H211 H11 H 0 0 N N N N N N -46.055 12.792 -15.510 4.211  2.646  0.893  H211 A1IAF 45 
A1IAF H221 H12 H 0 0 N N N N N N -45.547 12.392 -17.905 3.586  5.022  0.911  H221 A1IAF 46 
A1IAF H251 H13 H 0 0 N N N N N N -44.340 16.465 -18.300 0.405  4.220  -1.834 H251 A1IAF 47 
A1IAF H261 H14 H 0 0 N N N N N N -44.975 16.879 -15.930 1.022  1.842  -1.865 H261 A1IAF 48 
A1IAF H291 H15 H 0 0 N N N N N N -48.556 13.906 -10.669 5.968  -2.736 -0.845 H291 A1IAF 49 
A1IAF H311 H16 H 0 0 N N N N N N -47.541 15.554 -7.687  5.385  -5.463 0.224  H311 A1IAF 50 
A1IAF H321 H17 H 0 0 N N N N N N -45.900 16.615 -8.687  2.448  -5.071 -0.238 H321 A1IAF 51 
A1IAF H331 H18 H 0 0 N N N N N N -44.659 16.987 -10.790 1.101  -3.035 -0.099 H331 A1IAF 52 
A1IAF H041 H19 H 0 0 N N N N N N -43.578 14.122 -14.071 2.108  -0.131 2.185  H041 A1IAF 53 
A1IAF H051 H20 H 0 0 N N N N N N -41.490 13.176 -15.005 1.203  0.021  4.464  H051 A1IAF 54 
A1IAF H061 H21 H 0 0 N N N N N N -39.503 14.587 -15.293 -1.225 0.151  4.829  H061 A1IAF 55 
A1IAF H071 H22 H 0 0 N N N N N N -39.616 16.985 -14.715 -2.771 0.132  2.920  H071 A1IAF 56 
A1IAF H172 H23 H 0 0 N N N N N N -38.532 20.347 -14.401 -6.210 -0.689 -2.483 H172 A1IAF 57 
A1IAF H171 H24 H 0 0 N N N N N N -37.595 21.556 -13.461 -6.170 1.064  -2.174 H171 A1IAF 58 
A1IAF H091 H25 H 0 0 N N N N N N -42.053 18.802 -14.472 -1.738 0.019  -0.530 H091 A1IAF 59 
A1IAF H241 H27 H 0 0 N N N N N N -44.812 13.256 -19.812 0.968  6.308  0.240  H241 A1IAF 60 
# 
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 
A1IAF O24 C23  SING N N 1  
A1IAF C23 C25  DOUB Y N 2  
A1IAF C23 C22  SING Y N 3  
A1IAF C25 C26  SING Y N 4  
A1IAF C22 C21  DOUB Y N 5  
A1IAF C26 C20  DOUB Y N 6  
A1IAF C21 C20  SING Y N 7  
A1IAF C20 C19  SING N N 8  
A1IAF C06 C05  DOUB Y N 9  
A1IAF C06 C07  SING Y N 10 
A1IAF C16 O15  SING N N 11 
A1IAF C16 C17  SING N N 12 
A1IAF C05 C04  SING Y N 13 
A1IAF C07 C08  DOUB Y N 14 
A1IAF C19 S27  SING Y N 15 
A1IAF C19 C18  DOUB Y N 16 
A1IAF C04 C03  DOUB Y N 17 
A1IAF O15 C14  SING N N 18 
A1IAF C08 C03  SING Y N 19 
A1IAF C08 N09  SING N N 20 
A1IAF C03 C02  SING N N 21 
A1IAF C17 N12  SING N N 22 
A1IAF N09 C10  SING N N 23 
A1IAF S27 C28  SING Y N 24 
A1IAF C10 C11  SING N N 25 
A1IAF C02 C18  SING N N 26 
A1IAF C02 O01  DOUB N N 27 
A1IAF C18 C34  SING Y N 28 
A1IAF C11 N12  SING N N 29 
A1IAF C14 C13  SING N N 30 
A1IAF N12 C13  SING N N 31 
A1IAF C34 C28  DOUB Y N 32 
A1IAF C34 C33  SING Y N 33 
A1IAF C28 C29  SING Y N 34 
A1IAF C33 C32  DOUB Y N 35 
A1IAF C29 C30  DOUB Y N 36 
A1IAF C32 C30  SING Y N 37 
A1IAF C30 O31  SING N N 38 
A1IAF C10 H102 SING N N 39 
A1IAF C10 H101 SING N N 40 
A1IAF C11 H111 SING N N 41 
A1IAF C11 H112 SING N N 42 
A1IAF C13 H131 SING N N 43 
A1IAF C13 H132 SING N N 44 
A1IAF C14 H142 SING N N 45 
A1IAF C14 H141 SING N N 46 
A1IAF C16 H161 SING N N 47 
A1IAF C16 H162 SING N N 48 
A1IAF C21 H211 SING N N 49 
A1IAF C22 H221 SING N N 50 
A1IAF C25 H251 SING N N 51 
A1IAF C26 H261 SING N N 52 
A1IAF C29 H291 SING N N 53 
A1IAF O31 H311 SING N N 54 
A1IAF C32 H321 SING N N 55 
A1IAF C33 H331 SING N N 56 
A1IAF C04 H041 SING N N 57 
A1IAF C05 H051 SING N N 58 
A1IAF C06 H061 SING N N 59 
A1IAF C07 H071 SING N N 60 
A1IAF C17 H172 SING N N 61 
A1IAF C17 H171 SING N N 62 
A1IAF N09 H091 SING N N 63 
A1IAF O24 H241 SING N N 64 
# 
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 
A1IAF InChI            InChI                1.06  "InChI=1S/C27H26N2O4S/c30-19-7-5-18(6-8-19)27-25(22-10-9-20(31)17-24(22)34-27)26(32)21-3-1-2-4-23(21)28-11-12-29-13-15-33-16-14-29/h1-10,17,28,30-31H,11-16H2" 
A1IAF InChIKey         InChI                1.06  RXOCKHFCIVFNLT-UHFFFAOYSA-N                                                                                                                                    
A1IAF SMILES_CANONICAL CACTVS               3.385 "Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccccc4NCCN5CCOCC5"                                                                                                          
A1IAF SMILES           CACTVS               3.385 "Oc1ccc(cc1)c2sc3cc(O)ccc3c2C(=O)c4ccccc4NCCN5CCOCC5"                                                                                                          
A1IAF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C(=O)c2c3ccc(cc3sc2c4ccc(cc4)O)O)NCCN5CCOCC5"                                                                                                      
A1IAF SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C(=O)c2c3ccc(cc3sc2c4ccc(cc4)O)O)NCCN5CCOCC5"                                                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1IAF 
_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-morpholin-4-ylethylamino)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 
A1IAF "Create component" 2024-05-07 PDBE 
A1IAF "Initial release"  2025-04-16 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IAF 
_pdbx_chem_comp_synonyms.name         "[6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophen-3-yl]{2-[(2-morpholinoethyl)amino]phenyl}methanone" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
