data_A1D8H
# 
_chem_comp.id                                    A1D8H 
_chem_comp.name                                  Rentosertib 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H30 F N7 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         INS018_055 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-27 
_chem_comp.pdbx_modified_date                    2025-11-13 
_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                        487.572 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D8H 
_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        8ZML 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1D8H C10  C1  C 0 1 N N N N N N -4.143 4.918  6.155  8.245  -0.349 1.421  C10  A1D8H 1  
A1D8H C13  C2  C 0 1 N N N N N N -4.495 4.541  8.394  8.411  0.273  -0.912 C13  A1D8H 2  
A1D8H C15  C3  C 0 1 Y N N N N N -0.009 6.293  7.225  4.033  -0.957 0.804  C15  A1D8H 3  
A1D8H C17  C4  C 0 1 Y N N N N N 5.684  6.528  10.011 -1.302 1.598  -0.399 C17  A1D8H 4  
A1D8H C20  C5  C 0 1 Y N N N N N 7.507  7.421  9.217  -3.410 1.162  -0.130 C20  A1D8H 5  
A1D8H C21  C6  C 0 1 Y N N N N N 8.469  8.069  8.195  -4.663 0.443  0.139  C21  A1D8H 6  
A1D8H C24  C7  C 0 1 N N N N N N 6.781  10.862 6.335  -6.881 2.756  1.783  C24  A1D8H 7  
A1D8H C26  C8  C 0 1 Y N N N N N 9.219  9.270  6.550  -6.766 -0.019 0.585  C26  A1D8H 8  
A1D8H C28  C9  C 0 1 Y N N N N N 9.819  7.870  8.092  -4.841 -0.930 0.194  C28  A1D8H 9  
A1D8H O01  O1  O 0 1 N N N N N N 3.806  5.418  10.978 0.874  2.364  -0.748 O01  A1D8H 10 
A1D8H C02  C10 C 0 1 N N N N N N 4.219  6.004  10.036 0.159  1.419  -0.472 C02  A1D8H 11 
A1D8H N03  N1  N 0 1 N N N N N N 3.407  6.309  8.826  0.703  0.210  -0.232 N03  A1D8H 12 
A1D8H C04  C11 C 0 1 Y N N N N N 1.978  5.941  8.597  2.095  0.068  -0.168 C04  A1D8H 13 
A1D8H C05  C12 C 0 1 Y N N N N N 1.261  5.025  9.380  2.908  0.813  -1.012 C05  A1D8H 14 
A1D8H C06  C13 C 0 1 Y N N N N N -0.091 4.746  9.081  4.281  0.677  -0.944 C06  A1D8H 15 
A1D8H C07  C14 C 0 1 Y N N N N N -0.733 5.376  8.004  4.847  -0.212 -0.041 C07  A1D8H 16 
A1D8H N08  N2  N 0 1 N N N N N N -2.157 5.079  7.696  6.237  -0.358 0.020  N08  A1D8H 17 
A1D8H C09  C15 C 0 1 N N N N N N -2.760 5.524  6.443  6.735  -0.103 1.379  C09  A1D8H 18 
A1D8H N11  N3  N 0 1 N N N N N N -5.026 5.015  7.212  8.909  0.528  0.447  N11  A1D8H 19 
A1D8H C12  C16 C 0 1 N N N N N N -5.633 6.160  7.306  8.743  1.941  0.812  C12  A1D8H 20 
A1D8H C14  C17 C 0 1 N N N N N N -3.162 5.209  8.744  6.902  0.519  -0.954 C14  A1D8H 21 
A1D8H C16  C18 C 0 1 Y N N N N N 1.337  6.569  7.523  2.661  -0.817 0.740  C16  A1D8H 22 
A1D8H C18  C19 C 0 1 Y N N N N N 6.609  6.583  11.020 -1.981 2.761  -0.622 C18  A1D8H 23 
A1D8H N19  N4  N 0 1 Y N N N N N 7.725  7.130  10.517 -3.303 2.489  -0.454 N19  A1D8H 24 
A1D8H N22  N5  N 0 1 Y N N N N N 8.105  8.937  7.234  -5.899 0.999  0.394  N22  A1D8H 25 
A1D8H C23  C20 C 0 1 N N N N N N 6.745  9.435  6.956  -6.214 2.428  0.445  C23  A1D8H 26 
A1D8H C25  C21 C 0 1 N N N N N N 6.017  8.431  6.017  -7.166 2.782  -0.699 C25  A1D8H 27 
A1D8H N27  N6  N 0 1 Y N N N N N 10.262 8.606  7.097  -6.139 -1.156 0.466  N27  A1D8H 28 
A1D8H C29  C22 C 0 1 Y N N N N N 10.724 6.966  8.965  -3.795 -1.959 -0.010 C29  A1D8H 29 
A1D8H C30  C23 C 0 1 Y N N N N N 11.950 7.468  9.398  -2.864 -1.816 -1.039 C30  A1D8H 30 
A1D8H C31  C24 C 0 1 Y N N N N N 12.794 6.681  10.179 -1.892 -2.777 -1.224 C31  A1D8H 31 
A1D8H C32  C25 C 0 1 Y N N N N N 12.412 5.386  10.521 -1.839 -3.883 -0.391 C32  A1D8H 32 
A1D8H F33  F1  F 0 1 N N N N N N 13.244 4.617  11.291 -0.886 -4.821 -0.577 F33  A1D8H 33 
A1D8H C34  C26 C 0 1 Y N N N N N 11.187 4.878  10.083 -2.761 -4.029 0.633  C34  A1D8H 34 
A1D8H C35  C27 C 0 1 Y N N N N N 10.341 5.668  9.299  -3.734 -3.070 0.830  C35  A1D8H 35 
A1D8H N36  N7  N 0 1 Y N N N N N 6.241  7.050  8.924  -2.205 0.638  -0.105 N36  A1D8H 36 
A1D8H H101 H1  H 0 0 N N N N N N -4.578 5.442  5.291  8.621  -0.133 2.421  H101 A1D8H 37 
A1D8H H102 H2  H 0 0 N N N N N N -4.011 3.854  5.910  8.450  -1.391 1.173  H102 A1D8H 38 
A1D8H H131 H3  H 0 0 N N N N N N -5.211 4.735  9.206  8.909  0.943  -1.613 H131 A1D8H 39 
A1D8H H132 H4  H 0 0 N N N N N N -4.333 3.457  8.299  8.619  -0.761 -1.187 H132 A1D8H 40 
A1D8H H151 H5  H 0 0 N N N N N N -0.488 6.788  6.393  4.474  -1.649 1.506  H151 A1D8H 41 
A1D8H H241 H6  H 0 0 N N N N N N 7.301  11.548 7.020  -7.115 3.820  1.821  H241 A1D8H 42 
A1D8H H242 H7  H 0 0 N N N N N N 7.315  10.830 5.374  -7.800 2.178  1.882  H242 A1D8H 43 
A1D8H H243 H8  H 0 0 N N N N N N 5.753  11.217 6.172  -6.203 2.504  2.598  H243 A1D8H 44 
A1D8H H261 H9  H 0 0 N N N N N N 9.269  9.949  5.711  -7.817 0.092  0.805  H261 A1D8H 45 
A1D8H H031 H10 H 0 0 N N N N N N 3.865  6.811  8.092  0.130  -0.563 -0.105 H031 A1D8H 46 
A1D8H H051 H11 H 0 0 N N N N N N 1.743  4.533  10.212 2.468  1.501  -1.718 H051 A1D8H 47 
A1D8H H061 H12 H 0 0 N N N N N N -0.637 4.039  9.688  4.913  1.256  -1.601 H061 A1D8H 48 
A1D8H H091 H13 H 0 0 N N N N N N -2.865 6.618  6.481  6.237  -0.773 2.080  H091 A1D8H 49 
A1D8H H092 H14 H 0 0 N N N N N N -2.085 5.249  5.619  6.527  0.931  1.654  H092 A1D8H 50 
A1D8H H122 H16 H 0 0 N N N N N N -6.312 6.146  8.171  7.686  2.205  0.771  H122 A1D8H 51 
A1D8H H123 H17 H 0 0 N N N N N N -4.889 6.960  7.437  9.119  2.102  1.822  H123 A1D8H 52 
A1D8H H121 H18 H 0 0 N N N N N N -6.212 6.344  6.389  9.300  2.565  0.113  H121 A1D8H 53 
A1D8H H141 H19 H 0 0 N N N N N N -3.344 6.279  8.922  6.696  1.560  -0.706 H141 A1D8H 54 
A1D8H H142 H20 H 0 0 N N N N N N -2.770 4.746  9.662  6.525  0.303  -1.954 H142 A1D8H 55 
A1D8H H161 H21 H 0 0 N N N N N N 1.883  7.275  6.915  2.029  -1.396 1.396  H161 A1D8H 56 
A1D8H H181 H22 H 0 0 N N N N N N 6.465  6.247  12.036 -1.550 3.717  -0.883 H181 A1D8H 57 
A1D8H H191 H23 H 0 0 N N N N N N 8.574  7.294  11.019 -4.035 3.119  -0.543 H191 A1D8H 58 
A1D8H H231 H24 H 0 0 N N N N N N 6.182  9.488  7.900  -5.295 3.007  0.346  H231 A1D8H 59 
A1D8H H253 H25 H 0 0 N N N N N N 6.008  7.434  6.482  -7.400 3.846  -0.661 H253 A1D8H 60 
A1D8H H252 H26 H 0 0 N N N N N N 4.983  8.768  5.851  -6.690 2.549  -1.652 H252 A1D8H 61 
A1D8H H251 H27 H 0 0 N N N N N N 6.545  8.381  5.053  -8.084 2.204  -0.600 H251 A1D8H 62 
A1D8H H301 H28 H 0 0 N N N N N N 12.247 8.470  9.127  -2.905 -0.955 -1.689 H301 A1D8H 63 
A1D8H H311 H29 H 0 0 N N N N N N 13.741 7.074  10.518 -1.171 -2.667 -2.021 H311 A1D8H 64 
A1D8H H341 H30 H 0 0 N N N N N N 10.893 3.874  10.350 -2.717 -4.892 1.280  H341 A1D8H 65 
A1D8H H351 H31 H 0 0 N N N N N N 9.396  5.275  8.954  -4.450 -3.183 1.631  H351 A1D8H 66 
# 
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 
A1D8H C02 O01  DOUB N N 1  
A1D8H C04 N03  SING N N 2  
A1D8H C05 C04  DOUB Y N 3  
A1D8H C06 C05  SING Y N 4  
A1D8H C07 C06  DOUB Y N 5  
A1D8H C09 N08  SING N N 6  
A1D8H C10 C09  SING N N 7  
A1D8H N11 C10  SING N N 8  
A1D8H C12 N11  SING N N 9  
A1D8H C13 N11  SING N N 10 
A1D8H C14 C13  SING N N 11 
A1D8H N08 C07  SING N N 12 
A1D8H C15 C07  SING Y N 13 
A1D8H C16 C15  DOUB Y N 14 
A1D8H N03 C02  SING N N 15 
A1D8H C17 C02  SING N N 16 
A1D8H C18 C17  DOUB Y N 17 
A1D8H N19 C18  SING Y N 18 
A1D8H C20 N19  SING Y N 19 
A1D8H C24 C23  SING N N 20 
A1D8H C25 C23  SING N N 21 
A1D8H C23 N22  SING N N 22 
A1D8H C26 N22  SING Y N 23 
A1D8H N27 C26  DOUB Y N 24 
A1D8H N22 C21  SING Y N 25 
A1D8H C28 C21  DOUB Y N 26 
A1D8H C29 C28  SING N N 27 
A1D8H C30 C29  DOUB Y N 28 
A1D8H C31 C30  SING Y N 29 
A1D8H C32 C31  DOUB Y N 30 
A1D8H F33 C32  SING N N 31 
A1D8H C34 C32  SING Y N 32 
A1D8H C35 C34  DOUB Y N 33 
A1D8H C21 C20  SING N N 34 
A1D8H N36 C20  DOUB Y N 35 
A1D8H C04 C16  SING Y N 36 
A1D8H N08 C14  SING N N 37 
A1D8H C17 N36  SING Y N 38 
A1D8H N27 C28  SING Y N 39 
A1D8H C29 C35  SING Y N 40 
A1D8H C10 H101 SING N N 41 
A1D8H C10 H102 SING N N 42 
A1D8H C13 H131 SING N N 43 
A1D8H C13 H132 SING N N 44 
A1D8H C15 H151 SING N N 45 
A1D8H C24 H241 SING N N 46 
A1D8H C24 H242 SING N N 47 
A1D8H C24 H243 SING N N 48 
A1D8H C26 H261 SING N N 49 
A1D8H N03 H031 SING N N 50 
A1D8H C05 H051 SING N N 51 
A1D8H C06 H061 SING N N 52 
A1D8H C09 H091 SING N N 53 
A1D8H C09 H092 SING N N 54 
A1D8H C12 H122 SING N N 55 
A1D8H C12 H123 SING N N 56 
A1D8H C12 H121 SING N N 57 
A1D8H C14 H141 SING N N 58 
A1D8H C14 H142 SING N N 59 
A1D8H C16 H161 SING N N 60 
A1D8H C18 H181 SING N N 61 
A1D8H N19 H191 SING N N 62 
A1D8H C23 H231 SING N N 63 
A1D8H C25 H253 SING N N 64 
A1D8H C25 H252 SING N N 65 
A1D8H C25 H251 SING N N 66 
A1D8H C30 H301 SING N N 67 
A1D8H C31 H311 SING N N 68 
A1D8H C34 H341 SING N N 69 
A1D8H C35 H351 SING N N 70 
# 
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 
A1D8H InChI            InChI                1.06  "InChI=1S/C27H30FN7O/c1-18(2)35-17-30-24(19-4-6-20(28)7-5-19)25(35)26-29-16-23(32-26)27(36)31-21-8-10-22(11-9-21)34-14-12-33(3)13-15-34/h4-11,16-18H,12-15H2,1-3H3,(H,29,32)(H,31,36)" 
A1D8H InChIKey         InChI                1.06  ZVDNXHUSIKGTSF-UHFFFAOYSA-N                                                                                                                                                            
A1D8H SMILES_CANONICAL CACTVS               3.385 "CC(C)n1cnc(c2ccc(F)cc2)c1c3[nH]cc(n3)C(=O)Nc4ccc(cc4)N5CCN(C)CC5"                                                                                                                     
A1D8H SMILES           CACTVS               3.385 "CC(C)n1cnc(c2ccc(F)cc2)c1c3[nH]cc(n3)C(=O)Nc4ccc(cc4)N5CCN(C)CC5"                                                                                                                     
A1D8H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)n1cnc(c1c2[nH]cc(n2)C(=O)Nc3ccc(cc3)N4CCN(CC4)C)c5ccc(cc5)F"                                                                                                                     
A1D8H SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)n1cnc(c1c2[nH]cc(n2)C(=O)Nc3ccc(cc3)N4CCN(CC4)C)c5ccc(cc5)F"                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1D8H 
_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-[5-(4-fluorophenyl)-3-propan-2-yl-imidazol-4-yl]-~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-1~{H}-imidazole-4-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 
A1D8H "Create component" 2024-05-27 PDBC 
A1D8H "Initial release"  2025-05-28 RCSB 
A1D8H "Modify name"      2025-11-13 PDBC 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1D8H 
_pdbx_chem_comp_synonyms.name         INS018_055 
_pdbx_chem_comp_synonyms.provenance   DRUGBANK 
_pdbx_chem_comp_synonyms.type         ? 
# 
