data_A1BK9
# 
_chem_comp.id                                    A1BK9 
_chem_comp.name                                  "(4S)-3-(4-tert-butoxyphenyl)-7-methyl-6-{4-[(propan-2-yl)oxy]phenyl}imidazo[1,2-a]pyridine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H30 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-12 
_chem_comp.pdbx_modified_date                    2025-08-22 
_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                        414.539 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BK9 
_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        9MHE 
_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 
A1BK9 C10  C1  C 0 1 Y N N N N N 152.942 146.523 204.840 -3.179 1.059  0.229  C10  A1BK9 1  
A1BK9 C13  C2  C 0 1 N N N N N N 153.877 147.231 207.876 -4.635 3.320  -0.045 C13  A1BK9 2  
A1BK9 C15  C3  C 0 1 N N N N N N 155.018 147.618 208.907 -3.454 3.446  -1.010 C15  A1BK9 3  
A1BK9 C17  C4  C 0 1 Y N N N N N 153.142 148.938 205.094 -5.054 -0.298 -0.434 C17  A1BK9 4  
A1BK9 C20  C5  C 0 1 Y N N N N N 149.145 150.043 203.177 0.234  -1.620 -0.032 C20  A1BK9 5  
A1BK9 C21  C6  C 0 1 Y N N N N N 148.050 150.853 202.871 1.555  -1.950 -0.036 C21  A1BK9 6  
A1BK9 C22  C7  C 0 1 Y N N N N N 147.426 151.811 203.927 2.583  -0.890 -0.182 C22  A1BK9 7  
A1BK9 C24  C8  C 0 1 Y N N N N N 147.327 153.864 205.113 4.353  0.128  -1.446 C24  A1BK9 8  
A1BK9 C28  C9  C 0 1 N N N N N N 144.446 152.968 208.559 7.049  3.514  0.485  C28  A1BK9 9  
A1BK9 C01  C10 C 0 1 N N N N N N 146.293 151.689 201.294 3.407  -3.671 0.095  C01  A1BK9 10 
A1BK9 C02  C11 C 0 1 Y N N N N N 147.469 150.811 201.603 1.946  -3.301 0.098  C02  A1BK9 11 
A1BK9 C03  C12 C 0 1 Y N N N N N 147.989 149.960 200.636 0.998  -4.265 0.232  C03  A1BK9 12 
A1BK9 C04  C13 C 0 1 Y N N N N N 149.126 149.123 200.959 -0.364 -3.903 0.234  C04  A1BK9 13 
A1BK9 C06  C14 C 0 1 Y N N N N N 150.820 147.698 201.012 -2.533 -3.819 0.289  C06  A1BK9 14 
A1BK9 C07  C15 C 0 1 Y N N N N N 150.711 148.286 202.227 -2.094 -2.535 0.142  C07  A1BK9 15 
A1BK9 C08  C16 C 0 1 Y N N N N N 151.676 148.014 203.407 -2.934 -1.323 0.038  C08  A1BK9 16 
A1BK9 C09  C17 C 0 1 Y N N N N N 152.034 146.716 203.783 -2.392 -0.069 0.327  C09  A1BK9 17 
A1BK9 C11  C18 C 0 1 Y N N N N N 153.492 147.623 205.509 -4.510 0.948  -0.151 C11  A1BK9 18 
A1BK9 C14  C19 C 0 1 N N N N N N 152.568 148.104 208.207 -4.127 3.408  1.396  C14  A1BK9 19 
A1BK9 C16  C20 C 0 1 N N N N N N 153.487 145.692 208.099 -5.629 4.453  -0.306 C16  A1BK9 20 
A1BK9 C18  C21 C 0 1 Y N N N N N 152.246 149.119 204.055 -4.274 -1.431 -0.338 C18  A1BK9 21 
A1BK9 C23  C22 C 0 1 Y N N N N N 147.928 153.063 204.171 3.398  -0.858 -1.313 C23  A1BK9 22 
A1BK9 C25  C23 C 0 1 Y N N N N N 146.232 153.410 205.805 4.503  1.088  -0.454 C25  A1BK9 23 
A1BK9 C27  C24 C 0 1 N N N N N N 145.746 153.819 208.146 5.632  2.939  0.523  C27  A1BK9 24 
A1BK9 C29  C25 C 0 1 N N N N N N 145.850 155.093 208.977 4.616  4.080  0.445  C29  A1BK9 25 
A1BK9 C30  C26 C 0 1 Y N N N N N 145.734 152.171 205.548 3.690  1.062  0.670  C30  A1BK9 26 
A1BK9 C31  C27 C 0 1 Y N N N N N 146.342 151.364 204.601 2.733  0.079  0.808  C31  A1BK9 27 
A1BK9 N05  N1  N 0 1 Y N N N N N 149.839 148.200 200.219 -1.474 -4.623 0.345  N05  A1BK9 28 
A1BK9 N19  N2  N 0 1 Y N N N N N 149.670 149.175 202.185 -0.719 -2.586 0.101  N19  A1BK9 29 
A1BK9 O12  O1  O 0 1 N N N N N N 154.387 147.448 206.552 -5.283 2.062  -0.246 O12  A1BK9 30 
A1BK9 O26  O2  O 0 1 N N N N N N 145.590 154.238 206.785 5.445  2.058  -0.588 O26  A1BK9 31 
A1BK9 H101 H1  H 0 0 N N N N N N 153.216 145.521 205.137 -2.761 2.029  0.452  H101 A1BK9 32 
A1BK9 H153 H2  H 0 0 N N N N N N 154.654 147.461 209.933 -3.828 3.582  -2.025 H153 A1BK9 33 
A1BK9 H151 H3  H 0 0 N N N N N N 155.901 146.986 208.731 -2.845 4.304  -0.729 H151 A1BK9 34 
A1BK9 H152 H4  H 0 0 N N N N N N 155.291 148.675 208.772 -2.849 2.540  -0.964 H152 A1BK9 35 
A1BK9 H171 H5  H 0 0 N N N N N N 153.575 149.794 205.589 -6.090 -0.379 -0.729 H171 A1BK9 36 
A1BK9 H201 H6  H 0 0 N N N N N N 149.589 150.077 204.161 -0.061 -0.586 -0.131 H201 A1BK9 37 
A1BK9 H241 H7  H 0 0 N N N N N N 147.717 154.852 205.309 4.984  0.153  -2.321 H241 A1BK9 38 
A1BK9 H281 H8  H 0 0 N N N N N N 144.542 152.634 209.603 7.193  4.065  -0.444 H281 A1BK9 39 
A1BK9 H282 H9  H 0 0 N N N N N N 143.549 153.596 208.456 7.191  4.186  1.332  H282 A1BK9 40 
A1BK9 H283 H10 H 0 0 N N N N N N 144.357 152.091 207.900 7.773  2.701  0.541  H283 A1BK9 41 
A1BK9 H011 H11 H 0 0 N N N N N N 145.362 151.155 201.535 3.790  -3.649 1.115  H011 A1BK9 42 
A1BK9 H013 H12 H 0 0 N N N N N N 146.354 152.608 201.895 3.528  -4.673 -0.317 H013 A1BK9 43 
A1BK9 H012 H13 H 0 0 N N N N N N 146.300 151.948 200.225 3.961  -2.958 -0.516 H012 A1BK9 44 
A1BK9 H031 H14 H 0 0 N N N N N N 147.549 149.923 199.651 1.286  -5.301 0.335  H031 A1BK9 45 
A1BK9 H061 H15 H 0 0 N N N N N N 151.556 146.961 200.725 -3.565 -4.130 0.354  H061 A1BK9 46 
A1BK9 H091 H16 H 0 0 N N N N N N 151.616 145.866 203.265 -1.358 0.018  0.626  H091 A1BK9 47 
A1BK9 H143 H17 H 0 0 N N N N N N 152.233 147.889 209.232 -3.415 2.604  1.579  H143 A1BK9 48 
A1BK9 H142 H18 H 0 0 N N N N N N 152.808 149.174 208.117 -3.638 4.369  1.550  H142 A1BK9 49 
A1BK9 H141 H19 H 0 0 N N N N N N 151.767 147.847 207.498 -4.968 3.313  2.083  H141 A1BK9 50 
A1BK9 H161 H20 H 0 0 N N N N N N 153.100 145.555 209.120 -6.470 4.364  0.382  H161 A1BK9 51 
A1BK9 H163 H21 H 0 0 N N N N N N 152.715 145.401 207.372 -5.135 5.413  -0.152 H163 A1BK9 52 
A1BK9 H162 H22 H 0 0 N N N N N N 154.379 145.064 207.958 -5.991 4.391  -1.332 H162 A1BK9 53 
A1BK9 H181 H23 H 0 0 N N N N N N 151.984 150.119 203.741 -4.699 -2.400 -0.554 H181 A1BK9 54 
A1BK9 H231 H24 H 0 0 N N N N N N 148.790 153.418 203.627 3.281  -1.605 -2.084 H231 A1BK9 55 
A1BK9 H271 H25 H 0 0 N N N N N N 146.644 153.199 208.281 5.488  2.387  1.452  H271 A1BK9 56 
A1BK9 H291 H26 H 0 0 N N N N N N 145.972 154.830 210.038 3.606  3.670  0.471  H291 A1BK9 57 
A1BK9 H292 H27 H 0 0 N N N N N N 146.719 155.679 208.642 4.758  4.752  1.291  H292 A1BK9 58 
A1BK9 H293 H28 H 0 0 N N N N N N 144.934 155.689 208.850 4.760  4.631  -0.484 H293 A1BK9 59 
A1BK9 H301 H29 H 0 0 N N N N N N 144.865 151.817 206.082 3.809  1.811  1.440  H301 A1BK9 60 
A1BK9 H311 H30 H 0 0 N N N N N N 145.951 150.378 204.401 2.100  0.060  1.683  H311 A1BK9 61 
# 
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 
A1BK9 C02 C01  SING N N 1  
A1BK9 C03 C02  DOUB Y N 2  
A1BK9 C04 C03  SING Y N 3  
A1BK9 N05 C04  DOUB Y N 4  
A1BK9 C06 N05  SING Y N 5  
A1BK9 C07 C06  DOUB Y N 6  
A1BK9 C09 C08  DOUB Y N 7  
A1BK9 C10 C09  SING Y N 8  
A1BK9 C11 C10  DOUB Y N 9  
A1BK9 C13 O12  SING N N 10 
A1BK9 C14 C13  SING N N 11 
A1BK9 C15 C13  SING N N 12 
A1BK9 C16 C13  SING N N 13 
A1BK9 O12 C11  SING N N 14 
A1BK9 C17 C11  SING Y N 15 
A1BK9 C18 C17  DOUB Y N 16 
A1BK9 C08 C07  SING N N 17 
A1BK9 N19 C07  SING Y N 18 
A1BK9 C20 N19  SING Y N 19 
A1BK9 C21 C20  DOUB Y N 20 
A1BK9 C22 C21  SING N N 21 
A1BK9 C23 C22  DOUB Y N 22 
A1BK9 C24 C23  SING Y N 23 
A1BK9 C25 C24  DOUB Y N 24 
A1BK9 C27 O26  SING N N 25 
A1BK9 C28 C27  SING N N 26 
A1BK9 C29 C27  SING N N 27 
A1BK9 O26 C25  SING N N 28 
A1BK9 C30 C25  SING Y N 29 
A1BK9 C31 C30  DOUB Y N 30 
A1BK9 C02 C21  SING Y N 31 
A1BK9 C04 N19  SING Y N 32 
A1BK9 C08 C18  SING Y N 33 
A1BK9 C22 C31  SING Y N 34 
A1BK9 C10 H101 SING N N 35 
A1BK9 C15 H153 SING N N 36 
A1BK9 C15 H151 SING N N 37 
A1BK9 C15 H152 SING N N 38 
A1BK9 C17 H171 SING N N 39 
A1BK9 C20 H201 SING N N 40 
A1BK9 C24 H241 SING N N 41 
A1BK9 C28 H281 SING N N 42 
A1BK9 C28 H282 SING N N 43 
A1BK9 C28 H283 SING N N 44 
A1BK9 C01 H011 SING N N 45 
A1BK9 C01 H013 SING N N 46 
A1BK9 C01 H012 SING N N 47 
A1BK9 C03 H031 SING N N 48 
A1BK9 C06 H061 SING N N 49 
A1BK9 C09 H091 SING N N 50 
A1BK9 C14 H143 SING N N 51 
A1BK9 C14 H142 SING N N 52 
A1BK9 C14 H141 SING N N 53 
A1BK9 C16 H161 SING N N 54 
A1BK9 C16 H163 SING N N 55 
A1BK9 C16 H162 SING N N 56 
A1BK9 C18 H181 SING N N 57 
A1BK9 C23 H231 SING N N 58 
A1BK9 C27 H271 SING N N 59 
A1BK9 C29 H291 SING N N 60 
A1BK9 C29 H292 SING N N 61 
A1BK9 C29 H293 SING N N 62 
A1BK9 C30 H301 SING N N 63 
A1BK9 C31 H311 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 
A1BK9 SMILES           ACDLabs              14.52   "CC(C)Oc1ccc(cc1)c1cn2c(cnc2cc1C)c1ccc(OC(C)(C)C)cc1"                                                                               
A1BK9 InChI            InChI                1.06    "InChI=1S/C27H30N2O2/c1-18(2)30-22-11-7-20(8-12-22)24-17-29-25(16-28-26(29)15-19(24)3)21-9-13-23(14-10-21)31-27(4,5)6/h7-18H,1-6H3" 
A1BK9 InChIKey         InChI                1.06    TWUXCBSMDFLDBC-UHFFFAOYSA-N                                                                                                         
A1BK9 SMILES_CANONICAL CACTVS               3.385   "CC(C)Oc1ccc(cc1)c2cn3c(cc2C)ncc3c4ccc(OC(C)(C)C)cc4"                                                                               
A1BK9 SMILES           CACTVS               3.385   "CC(C)Oc1ccc(cc1)c2cn3c(cc2C)ncc3c4ccc(OC(C)(C)C)cc4"                                                                               
A1BK9 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc2ncc(n2cc1c3ccc(cc3)OC(C)C)c4ccc(cc4)OC(C)(C)C"                                                                               
A1BK9 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc2ncc(n2cc1c3ccc(cc3)OC(C)C)c4ccc(cc4)OC(C)(C)C"                                                                               
# 
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 
A1BK9 "SYSTEMATIC NAME" ACDLabs              14.52   "(4S)-3-(4-tert-butoxyphenyl)-7-methyl-6-{4-[(propan-2-yl)oxy]phenyl}imidazo[1,2-a]pyridine"       
A1BK9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "7-methyl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-6-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BK9 "Create component" 2024-12-12 RCSB 
A1BK9 "Initial release"  2025-08-27 RCSB 
# 
