data_A1EF0
# 
_chem_comp.id                                    A1EF0 
_chem_comp.name                                  "1-[1-(3,5-dimethoxyphenyl)indolizin-3-yl]ethanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H17 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-20 
_chem_comp.pdbx_modified_date                    2025-10-31 
_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                        295.332 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EF0 
_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        9KLA 
_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 
A1EF0 CAL C1  C 0 1 N N N N N N 35.056 -21.302 8.763 -3.711 3.073  1.045  CAL A1EF0 1  
A1EF0 CAJ C2  C 0 1 N N N N N N 35.969 -22.218 7.942 -3.880 1.656  0.559  CAJ A1EF0 2  
A1EF0 OAK O1  O 0 1 N N N N N N 35.687 -23.424 7.905 -4.995 1.197  0.401  OAK A1EF0 3  
A1EF0 CAG C3  C 0 1 Y N N N N N 37.063 -21.674 7.322 -2.751 0.867  0.289  CAG A1EF0 4  
A1EF0 CAH C4  C 0 1 Y N N N N N 37.390 -20.354 7.236 -1.426 1.268  0.428  CAH A1EF0 5  
A1EF0 NAE N1  N 0 1 Y N N N N N 38.030 -22.367 6.685 -2.767 -0.443 -0.154 NAE A1EF0 6  
A1EF0 CAD C5  C 0 1 Y N N N N N 38.151 -23.776 6.511 -3.801 -1.286 -0.437 CAD A1EF0 7  
A1EF0 CAC C6  C 0 1 Y N N N N N 39.255 -24.258 5.818 -3.567 -2.547 -0.865 CAC A1EF0 8  
A1EF0 CAB C7  C 0 1 Y N N N N N 40.191 -23.333 5.340 -2.253 -3.006 -1.024 CAB A1EF0 9  
A1EF0 CAA C8  C 0 1 Y N N N N N 40.017 -21.955 5.548 -1.211 -2.171 -0.743 CAA A1EF0 10 
A1EF0 CAF C9  C 0 1 Y N N N N N 38.951 -21.481 6.221 -1.475 -0.866 -0.300 CAF A1EF0 11 
A1EF0 CAI C10 C 0 1 Y N N N N N 38.555 -20.227 6.558 -0.621 0.195  0.061  CAI A1EF0 12 
A1EF0 CAM C11 C 0 1 Y N N N N N 39.196 -19.035 6.273 0.860  0.171  0.053  CAM A1EF0 13 
A1EF0 CAR C12 C 0 1 Y N N N N N 40.593 -18.890 6.391 1.572  1.191  -0.576 CAR A1EF0 14 
A1EF0 CAN C13 C 0 1 Y N N N N N 38.492 -17.900 5.853 1.545  -0.868 0.681  CAN A1EF0 15 
A1EF0 CAO C14 C 0 1 Y N N N N N 39.129 -16.676 5.576 2.930  -0.885 0.677  CAO A1EF0 16 
A1EF0 OAU O2  O 0 1 N N N N N N 38.368 -15.613 5.166 3.599  -1.895 1.292  OAU A1EF0 17 
A1EF0 CAV C15 C 0 1 N N N N N N 38.801 -14.291 5.509 5.026  -1.846 1.254  CAV A1EF0 18 
A1EF0 CAP C16 C 0 1 Y N N N N N 40.510 -16.577 5.709 3.635  0.132  0.050  CAP A1EF0 19 
A1EF0 CAQ C17 C 0 1 Y N N N N N 41.252 -17.676 6.114 2.957  1.166  -0.580 CAQ A1EF0 20 
A1EF0 OAS O3  O 0 1 N N N N N N 42.613 -17.485 6.233 3.652  2.160  -1.193 OAS A1EF0 21 
A1EF0 CAT C18 C 0 1 N N N N N N 43.400 -18.539 6.778 5.078  2.076  -1.150 CAT A1EF0 22 
A1EF0 H1  H1  H 0 1 N N N N N N 34.249 -21.897 9.215 -3.671 3.081  2.134  H1  A1EF0 23 
A1EF0 H2  H2  H 0 1 N N N N N N 35.642 -20.817 9.557 -2.786 3.486  0.644  H2  A1EF0 24 
A1EF0 H3  H3  H 0 1 N N N N N N 34.622 -20.534 8.107 -4.554 3.676  0.708  H3  A1EF0 25 
A1EF0 H4  H4  H 0 1 N N N N N N 36.812 -19.538 7.644 -1.084 2.238  0.761  H4  A1EF0 26 
A1EF0 H5  H5  H 0 1 N N N N N N 37.406 -24.450 6.906 -4.818 -0.942 -0.318 H5  A1EF0 27 
A1EF0 H6  H6  H 0 1 N N N N N N 39.387 -25.317 5.653 -4.397 -3.202 -1.085 H6  A1EF0 28 
A1EF0 H7  H7  H 0 1 N N N N N N 41.060 -23.684 4.803 -2.066 -4.013 -1.365 H7  A1EF0 29 
A1EF0 H8  H8  H 0 1 N N N N N N 40.751 -21.263 5.162 -0.192 -2.510 -0.861 H8  A1EF0 30 
A1EF0 H9  H9  H 0 1 N N N N N N 41.180 -19.741 6.705 1.045  2.000  -1.060 H9  A1EF0 31 
A1EF0 H10 H10 H 0 1 N N N N N N 37.420 -17.966 5.737 0.996  -1.660 1.169  H10 A1EF0 32 
A1EF0 H11 H11 H 0 1 N N N N N N 38.087 -13.556 5.110 5.363  -1.861 0.217  H11 A1EF0 33 
A1EF0 H12 H12 H 0 1 N N N N N N 38.853 -14.195 6.604 5.372  -0.931 1.735  H12 A1EF0 34 
A1EF0 H13 H13 H 0 1 N N N N N N 39.796 -14.108 5.078 5.434  -2.709 1.780  H13 A1EF0 35 
A1EF0 H14 H14 H 0 1 N N N N N N 41.006 -15.641 5.496 4.715  0.117  0.048  H14 A1EF0 36 
A1EF0 H15 H15 H 0 1 N N N N N N 44.456 -18.232 6.806 5.411  2.083  -0.112 H15 A1EF0 37 
A1EF0 H16 H16 H 0 1 N N N N N N 43.057 -18.763 7.799 5.403  1.153  -1.630 H16 A1EF0 38 
A1EF0 H17 H17 H 0 1 N N N N N N 43.295 -19.437 6.151 5.508  2.929  -1.675 H17 A1EF0 39 
# 
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 
A1EF0 OAU CAV SING N N 1  
A1EF0 OAU CAO SING N N 2  
A1EF0 CAB CAA DOUB Y N 3  
A1EF0 CAB CAC SING Y N 4  
A1EF0 CAA CAF SING Y N 5  
A1EF0 CAO CAP DOUB Y N 6  
A1EF0 CAO CAN SING Y N 7  
A1EF0 CAP CAQ SING Y N 8  
A1EF0 CAC CAD DOUB Y N 9  
A1EF0 CAN CAM DOUB Y N 10 
A1EF0 CAQ OAS SING N N 11 
A1EF0 CAQ CAR DOUB Y N 12 
A1EF0 CAF CAI DOUB Y N 13 
A1EF0 CAF NAE SING Y N 14 
A1EF0 OAS CAT SING N N 15 
A1EF0 CAM CAR SING Y N 16 
A1EF0 CAM CAI SING N N 17 
A1EF0 CAD NAE SING Y N 18 
A1EF0 CAI CAH SING Y N 19 
A1EF0 NAE CAG SING Y N 20 
A1EF0 CAH CAG DOUB Y N 21 
A1EF0 CAG CAJ SING N N 22 
A1EF0 OAK CAJ DOUB N N 23 
A1EF0 CAJ CAL SING N N 24 
A1EF0 CAL H1  SING N N 25 
A1EF0 CAL H2  SING N N 26 
A1EF0 CAL H3  SING N N 27 
A1EF0 CAH H4  SING N N 28 
A1EF0 CAD H5  SING N N 29 
A1EF0 CAC H6  SING N N 30 
A1EF0 CAB H7  SING N N 31 
A1EF0 CAA H8  SING N N 32 
A1EF0 CAR H9  SING N N 33 
A1EF0 CAN H10 SING N N 34 
A1EF0 CAV H11 SING N N 35 
A1EF0 CAV H12 SING N N 36 
A1EF0 CAV H13 SING N N 37 
A1EF0 CAP H14 SING N N 38 
A1EF0 CAT H15 SING N N 39 
A1EF0 CAT H16 SING N N 40 
A1EF0 CAT H17 SING N N 41 
# 
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 
A1EF0 InChI            InChI                1.06  "InChI=1S/C18H17NO3/c1-12(20)18-11-16(17-6-4-5-7-19(17)18)13-8-14(21-2)10-15(9-13)22-3/h4-11H,1-3H3" 
A1EF0 InChIKey         InChI                1.06  FTNILURDQGAJNO-UHFFFAOYSA-N                                                                          
A1EF0 SMILES_CANONICAL CACTVS               3.385 "COc1cc(OC)cc(c1)c2cc(n3ccccc23)C(C)=O"                                                              
A1EF0 SMILES           CACTVS               3.385 "COc1cc(OC)cc(c1)c2cc(n3ccccc23)C(C)=O"                                                              
A1EF0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)c1cc(c2n1cccc2)c3cc(cc(c3)OC)OC"                                                              
A1EF0 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)c1cc(c2n1cccc2)c3cc(cc(c3)OC)OC"                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1EF0 
_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-(3,5-dimethoxyphenyl)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 
A1EF0 "Create component" 2024-11-20 PDBC 
A1EF0 "Initial release"  2025-11-05 RCSB 
# 
