data_A1EKN
# 
_chem_comp.id                                    A1EKN 
_chem_comp.name                                  "1-[1-[4-(imidazol-1-ylmethyl)-3,5-dimethoxy-phenyl]indolizin-3-yl]ethanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H21 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-22 
_chem_comp.pdbx_modified_date                    2025-11-14 
_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                        375.420 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EKN 
_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        9LKR 
_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 
A1EKN CAK C1  C 0 1 N N N N N N -10.227 -9.218  -30.973 -4.268 3.298  1.499  CAK A1EKN 1  
A1EKN CAJ C2  C 0 1 N N N N N N -10.668 -8.135  -31.974 -4.673 1.933  1.005  CAJ A1EKN 2  
A1EKN OAL O1  O 0 1 N N N N N N -10.761 -8.461  -33.160 -5.844 1.606  1.012  OAL A1EKN 3  
A1EKN CAG C3  C 0 1 Y N N N N N -10.824 -6.836  -31.542 -3.697 1.039  0.536  CAG A1EKN 4  
A1EKN CAH C4  C 0 1 Y N N N N N -11.062 -6.407  -30.280 -2.329 1.286  0.474  CAH A1EKN 5  
A1EKN NAD N1  N 0 1 Y N N N N N -10.768 -5.772  -32.323 -3.932 -0.239 0.062  NAD A1EKN 6  
A1EKN CAC C5  C 0 1 Y N N N N N -10.532 -5.711  -33.716 -5.088 -0.949 -0.081 CAC A1EKN 7  
A1EKN CAB C6  C 0 1 Y N N N N N -10.500 -4.397  -34.256 -5.070 -2.205 -0.580 CAB A1EKN 8  
A1EKN CAA C7  C 0 1 Y N N N N N -10.719 -3.283  -33.449 -3.858 -2.798 -0.958 CAA A1EKN 9  
A1EKN CAF C8  C 0 1 Y N N N N N -10.958 -3.436  -32.096 -2.696 -2.096 -0.820 CAF A1EKN 10 
A1EKN CAE C9  C 0 1 Y N N N N N -10.966 -4.656  -31.545 -2.736 -0.794 -0.300 CAE A1EKN 11 
A1EKN CAI C10 C 0 1 Y N N N N N -11.121 -5.069  -30.264 -1.720 0.150  -0.048 CAI A1EKN 12 
A1EKN CAM C11 C 0 1 Y N N N N N -11.418 -4.278  -29.201 -0.271 -0.035 -0.291 CAM A1EKN 13 
A1EKN CAR C12 C 0 1 Y N N N N N -10.956 -2.959  -29.044 0.450  0.931  -0.991 CAR A1EKN 14 
A1EKN CAQ C13 C 0 1 Y N N N N N -11.396 -2.199  -27.912 1.805  0.755  -1.216 CAQ A1EKN 15 
A1EKN OAY O2  O 0 1 N N N N N N -11.018 -0.908  -27.607 2.508  1.696  -1.898 OAY A1EKN 16 
A1EKN CAZ C14 C 0 1 N N N N N N -10.117 -0.224  -28.481 1.786  2.842  -2.354 CAZ A1EKN 17 
A1EKN CAN C15 C 0 1 Y N N N N N -12.317 -4.777  -28.237 0.378  -1.174 0.185  CAN A1EKN 18 
A1EKN CAO C16 C 0 1 Y N N N N N -12.749 -4.022  -27.130 1.733  -1.344 -0.043 CAO A1EKN 19 
A1EKN OBA O3  O 0 1 N N N N N N -13.640 -4.476  -26.163 2.366  -2.454 0.421  OBA A1EKN 20 
A1EKN CBB C17 C 0 1 N N N N N N -13.673 -5.905  -25.897 1.572  -3.402 1.135  CBB A1EKN 21 
A1EKN CAP C18 C 0 1 Y N N N N N -12.303 -2.710  -26.974 2.446  -0.382 -0.745 CAP A1EKN 22 
A1EKN CAS C19 C 0 1 N N N N N N -12.684 -1.954  -25.848 3.921  -0.570 -0.991 CAS A1EKN 23 
A1EKN NAT N2  N 0 1 Y N N N N N -13.889 -1.133  -26.007 4.680  0.019  0.115  NAT A1EKN 24 
A1EKN CAU C20 C 0 1 Y N N N N N -14.907 -1.210  -26.857 5.129  1.309  0.195  CAU A1EKN 25 
A1EKN CAV C21 C 0 1 Y N N N N N -15.799 -0.231  -26.594 5.774  1.425  1.371  CAV A1EKN 26 
A1EKN NAW N3  N 0 1 Y N N N N N -15.337 0.428   -25.541 5.720  0.237  1.993  NAW A1EKN 27 
A1EKN CAX C22 C 0 1 Y N N N N N -14.167 -0.119  -25.183 5.062  -0.609 1.248  CAX A1EKN 28 
A1EKN H1  H1  H 0 1 N N N N N N -10.056 -10.164 -31.507 -4.282 4.004  0.669  H1  A1EKN 29 
A1EKN H2  H2  H 0 1 N N N N N N -9.297  -8.903  -30.478 -4.967 3.627  2.268  H2  A1EKN 30 
A1EKN H3  H3  H 0 1 N N N N N N -11.014 -9.361  -30.218 -3.263 3.249  1.918  H3  A1EKN 31 
A1EKN H4  H4  H 0 1 N N N N N N -11.185 -7.046  -29.418 -1.831 2.195  0.776  H4  A1EKN 32 
A1EKN H5  H5  H 0 1 N N N N N N -10.387 -6.593  -34.322 -6.028 -0.502 0.208  H5  A1EKN 33 
A1EKN H6  H6  H 0 1 N N N N N N -10.303 -4.260  -35.309 -5.994 -2.755 -0.686 H6  A1EKN 34 
A1EKN H7  H7  H 0 1 N N N N N N -10.702 -2.294  -33.883 -3.843 -3.802 -1.356 H7  A1EKN 35 
A1EKN H8  H8  H 0 1 N N N N N N -11.139 -2.567  -31.481 -1.754 -2.539 -1.107 H8  A1EKN 36 
A1EKN H9  H9  H 0 1 N N N N N N -10.280 -2.526  -29.766 -0.048 1.816  -1.358 H9  A1EKN 37 
A1EKN H10 H10 H 0 1 N N N N N N -9.923  0.786   -28.091 2.463  3.513  -2.882 H10 A1EKN 38 
A1EKN H11 H11 H 0 1 N N N N N N -9.171  -0.781  -28.541 0.990  2.525  -3.028 H11 A1EKN 39 
A1EKN H12 H12 H 0 1 N N N N N N -10.564 -0.151  -29.484 1.352  3.362  -1.500 H12 A1EKN 40 
A1EKN H13 H13 H 0 1 N N N N N N -12.691 -5.783  -28.353 -0.176 -1.923 0.732  H13 A1EKN 41 
A1EKN H14 H14 H 0 1 N N N N N N -14.418 -6.116  -25.116 1.137  -2.925 2.013  H14 A1EKN 42 
A1EKN H15 H15 H 0 1 N N N N N N -13.944 -6.443  -26.817 0.774  -3.769 0.488  H15 A1EKN 43 
A1EKN H16 H16 H 0 1 N N N N N N -12.681 -6.238  -25.557 2.198  -4.238 1.448  H16 A1EKN 44 
A1EKN H17 H17 H 0 1 N N N N N N -12.859 -2.652  -25.016 4.145  -1.635 -1.059 H17 A1EKN 45 
A1EKN H18 H18 H 0 1 N N N N N N -11.850 -1.283  -25.594 4.198  -0.080 -1.924 H18 A1EKN 46 
A1EKN H19 H19 H 0 1 N N N N N N -15.006 -1.946  -27.641 4.993  2.085  -0.544 H19 A1EKN 47 
A1EKN H20 H20 H 0 1 N N N N N N -16.710 -0.025  -27.136 6.252  2.317  1.748  H20 A1EKN 48 
A1EKN H21 H21 H 0 1 N N N N N N -13.548 0.208   -24.360 4.858  -1.640 1.496  H21 A1EKN 49 
# 
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 
A1EKN CAB CAC DOUB Y N 1  
A1EKN CAB CAA SING Y N 2  
A1EKN CAC NAD SING Y N 3  
A1EKN CAA CAF DOUB Y N 4  
A1EKN OAL CAJ DOUB N N 5  
A1EKN NAD CAE SING Y N 6  
A1EKN NAD CAG SING Y N 7  
A1EKN CAF CAE SING Y N 8  
A1EKN CAJ CAG SING N N 9  
A1EKN CAJ CAK SING N N 10 
A1EKN CAE CAI DOUB Y N 11 
A1EKN CAG CAH DOUB Y N 12 
A1EKN CAH CAI SING Y N 13 
A1EKN CAI CAM SING N N 14 
A1EKN CAM CAR DOUB Y N 15 
A1EKN CAM CAN SING Y N 16 
A1EKN CAR CAQ SING Y N 17 
A1EKN CAZ OAY SING N N 18 
A1EKN CAN CAO DOUB Y N 19 
A1EKN CAQ OAY SING N N 20 
A1EKN CAQ CAP DOUB Y N 21 
A1EKN CAO CAP SING Y N 22 
A1EKN CAO OBA SING N N 23 
A1EKN CAP CAS SING N N 24 
A1EKN CAU CAV DOUB Y N 25 
A1EKN CAU NAT SING Y N 26 
A1EKN CAV NAW SING Y N 27 
A1EKN OBA CBB SING N N 28 
A1EKN NAT CAS SING N N 29 
A1EKN NAT CAX SING Y N 30 
A1EKN NAW CAX DOUB Y N 31 
A1EKN CAK H1  SING N N 32 
A1EKN CAK H2  SING N N 33 
A1EKN CAK H3  SING N N 34 
A1EKN CAH H4  SING N N 35 
A1EKN CAC H5  SING N N 36 
A1EKN CAB H6  SING N N 37 
A1EKN CAA H7  SING N N 38 
A1EKN CAF H8  SING N N 39 
A1EKN CAR H9  SING N N 40 
A1EKN CAZ H10 SING N N 41 
A1EKN CAZ H11 SING N N 42 
A1EKN CAZ H12 SING N N 43 
A1EKN CAN H13 SING N N 44 
A1EKN CBB H14 SING N N 45 
A1EKN CBB H15 SING N N 46 
A1EKN CBB H16 SING N N 47 
A1EKN CAS H17 SING N N 48 
A1EKN CAS H18 SING N N 49 
A1EKN CAU H19 SING N N 50 
A1EKN CAV H20 SING N N 51 
A1EKN CAX H21 SING N N 52 
# 
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 
A1EKN InChI            InChI                1.06  "InChI=1S/C22H21N3O3/c1-15(26)20-12-17(19-6-4-5-8-25(19)20)16-10-21(27-2)18(22(11-16)28-3)13-24-9-7-23-14-24/h4-12,14H,13H2,1-3H3" 
A1EKN InChIKey         InChI                1.06  ZUOBPPUDVSOXEH-UHFFFAOYSA-N                                                                                                        
A1EKN SMILES_CANONICAL CACTVS               3.385 "COc1cc(cc(OC)c1Cn2ccnc2)c3cc(n4ccccc34)C(C)=O"                                                                                    
A1EKN SMILES           CACTVS               3.385 "COc1cc(cc(OC)c1Cn2ccnc2)c3cc(n4ccccc34)C(C)=O"                                                                                    
A1EKN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)c1cc(c2n1cccc2)c3cc(c(c(c3)OC)Cn4ccnc4)OC"                                                                                  
A1EKN SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)c1cc(c2n1cccc2)c3cc(c(c(c3)OC)Cn4ccnc4)OC"                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1EKN 
_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        "1-[1-[4-(imidazol-1-ylmethyl)-3,5-dimethoxy-phenyl]indolizin-3-yl]ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EKN "Create component" 2025-01-22 PDBC 
A1EKN "Initial release"  2025-11-19 RCSB 
# 
