data_A1EHA
# 
_chem_comp.id                                    A1EHA 
_chem_comp.name                                  "1-[1-[2,5-dimethoxy-4-[(1~{S})-1-oxidanylethyl]phenyl]indolizin-3-yl]ethanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H21 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-09 
_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                        339.385 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EHA 
_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        9KLY 
_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 
A1EHA CAL C1  C 0 1 N N N N N N 8.497  -11.113 -10.377 -3.941 2.860  -1.758 CAL A1EHA 1  
A1EHA CAJ C2  C 0 1 N N N N N N 9.438  -11.383 -11.578 -4.160 1.618  -0.933 CAJ A1EHA 2  
A1EHA OAK O1  O 0 1 N N N N N N 9.738  -10.410 -12.280 -5.291 1.251  -0.675 OAK A1EHA 3  
A1EHA CAG C3  C 0 1 Y N N N N N 9.983  -12.629 -11.721 -3.060 0.885  -0.463 CAG A1EHA 4  
A1EHA CAH C4  C 0 1 Y N N N N N 9.940  -13.624 -10.819 -1.721 1.193  -0.684 CAH A1EHA 5  
A1EHA NAE N1  N 0 1 Y N N N N N 10.676 -13.099 -12.782 -3.122 -0.264 0.305  NAE A1EHA 6  
A1EHA CAD C5  C 0 1 Y N N N N N 11.015 -12.442 -14.011 -4.185 -0.968 0.789  CAD A1EHA 7  
A1EHA CAC C6  C 0 1 Y N N N N N 11.762 -13.148 -14.953 -3.996 -2.085 1.528  CAC A1EHA 8  
A1EHA CAB C7  C 0 1 Y N N N N N 12.126 -14.466 -14.644 -2.699 -2.535 1.808  CAB A1EHA 9  
A1EHA CAA C8  C 0 1 Y N N N N N 11.777 -15.059 -13.429 -1.628 -1.838 1.328  CAA A1EHA 10 
A1EHA CAF C9  C 0 1 Y N N N N N 11.052 -14.381 -12.510 -1.846 -0.682 0.563  CAF A1EHA 11 
A1EHA CAI C10 C 0 1 Y N N N N N 10.605 -14.696 -11.278 -0.955 0.221  -0.050 CAI A1EHA 12 
A1EHA CAM C11 C 0 1 Y N N N N N 10.731 -15.899 -10.603 0.524  0.148  -0.025 CAM A1EHA 13 
A1EHA CAR C12 C 0 1 Y N N N N N 10.456 -17.101 -11.279 1.263  1.138  0.621  CAR A1EHA 14 
A1EHA CAQ C13 C 0 1 Y N N N N N 10.531 -18.366 -10.646 2.645  1.065  0.641  CAQ A1EHA 15 
A1EHA OAV O2  O 0 1 N N N N N N 10.276 -19.556 -11.296 3.367  2.030  1.270  OAV A1EHA 16 
A1EHA CAW C14 C 0 1 N N N N N N 9.705  -19.541 -12.614 2.634  3.089  1.888  CAW A1EHA 17 
A1EHA CAP C15 C 0 1 Y N N N N N 10.889 -18.504 -9.296  3.295  0.007  0.021  CAP A1EHA 18 
A1EHA CAS C16 C 0 1 N N S N N N 10.961 -19.796 -8.649  4.800  -0.068 0.047  CAS A1EHA 19 
A1EHA CAT C17 C 0 1 N N N N N N 9.656  -20.125 -7.906  5.372  0.767  -1.101 CAT A1EHA 20 
A1EHA OAU O3  O 0 1 N N N N N N 12.020 -19.892 -7.682  5.212  -1.428 -0.102 OAU A1EHA 21 
A1EHA CAO C18 C 0 1 Y N N N N N 11.153 -17.324 -8.604  2.568  -0.978 -0.621 CAO A1EHA 22 
A1EHA CAN C19 C 0 1 Y N N N N N 11.082 -16.069 -9.232  1.185  -0.918 -0.643 CAN A1EHA 23 
A1EHA OAX O4  O 0 1 N N N N N N 11.365 -14.992 -8.467  0.471  -1.891 -1.270 OAX A1EHA 24 
A1EHA CAY C20 C 0 1 N N N N N N 12.735 -14.574 -8.625  1.213  -2.949 -1.880 CAY A1EHA 25 
A1EHA H1  H1  H 0 1 N N N N N N 8.238  -10.044 -10.346 -4.904 3.290  -2.030 H1  A1EHA 26 
A1EHA H2  H2  H 0 1 N N N N N N 7.579  -11.709 -10.489 -3.369 3.585  -1.178 H2  A1EHA 27 
A1EHA H3  H3  H 0 1 N N N N N N 9.005  -11.394 -9.443  -3.389 2.603  -2.662 H3  A1EHA 28 
A1EHA H4  H4  H 0 1 N N N N N N 9.442  -13.569 -9.862  -1.344 2.035  -1.247 H4  A1EHA 29 
A1EHA H5  H5  H 0 1 N N N N N N 10.700 -11.427 -14.202 -5.189 -0.630 0.580  H5  A1EHA 30 
A1EHA H6  H6  H 0 1 N N N N N N 12.051 -12.695 -15.890 -4.848 -2.631 1.904  H6  A1EHA 31 
A1EHA H7  H7  H 0 1 N N N N N N 12.691 -15.038 -15.365 -2.547 -3.426 2.398  H7  A1EHA 32 
A1EHA H8  H8  H 0 1 N N N N N N 12.090 -16.071 -13.220 -0.622 -2.172 1.536  H8  A1EHA 33 
A1EHA H9  H9  H 0 1 N N N N N N 10.177 -17.058 -12.321 0.757  1.962  1.104  H9  A1EHA 34 
A1EHA H10 H10 H 0 1 N N N N N N 9.574  -20.574 -12.969 2.043  3.610  1.135  H10 A1EHA 35 
A1EHA H11 H11 H 0 1 N N N N N N 8.728  -19.037 -12.584 1.970  2.677  2.649  H11 A1EHA 36 
A1EHA H12 H12 H 0 1 N N N N N N 10.376 -19.000 -13.298 3.328  3.789  2.353  H12 A1EHA 37 
A1EHA H13 H13 H 0 1 N N N N N N 11.110 -20.569 -9.418  5.167  0.321  0.997  H13 A1EHA 38 
A1EHA H14 H14 H 0 1 N N N N N N 9.745  -21.111 -7.427  5.058  1.804  -0.987 H14 A1EHA 39 
A1EHA H15 H15 H 0 1 N N N N N N 9.469  -19.360 -7.138  6.461  0.713  -1.082 H15 A1EHA 40 
A1EHA H16 H16 H 0 1 N N N N N N 8.820  -20.139 -8.621  5.006  0.378  -2.051 H16 A1EHA 41 
A1EHA H17 H17 H 0 1 N N N N N N 12.017 -20.759 -7.293  4.920  -1.839 -0.927 H17 A1EHA 42 
A1EHA H18 H18 H 0 1 N N N N N N 11.419 -17.375 -7.559  3.080  -1.799 -1.102 H18 A1EHA 43 
A1EHA H19 H19 H 0 1 N N N N N N 12.927 -13.698 -7.989  0.524  -3.655 -2.343 H19 A1EHA 44 
A1EHA H20 H20 H 0 1 N N N N N N 13.405 -15.395 -8.330  1.876  -2.536 -2.641 H20 A1EHA 45 
A1EHA H21 H21 H 0 1 N N N N N N 12.919 -14.311 -9.677  1.804  -3.462 -1.122 H21 A1EHA 46 
# 
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 
A1EHA CAC CAB SING Y N 1  
A1EHA CAC CAD DOUB Y N 2  
A1EHA CAB CAA DOUB Y N 3  
A1EHA CAD NAE SING Y N 4  
A1EHA CAA CAF SING Y N 5  
A1EHA NAE CAF SING Y N 6  
A1EHA NAE CAG SING Y N 7  
A1EHA CAW OAV SING N N 8  
A1EHA CAF CAI DOUB Y N 9  
A1EHA OAK CAJ DOUB N N 10 
A1EHA CAG CAJ SING N N 11 
A1EHA CAG CAH DOUB Y N 12 
A1EHA CAJ CAL SING N N 13 
A1EHA OAV CAQ SING N N 14 
A1EHA CAR CAQ DOUB Y N 15 
A1EHA CAR CAM SING Y N 16 
A1EHA CAI CAH SING Y N 17 
A1EHA CAI CAM SING N N 18 
A1EHA CAQ CAP SING Y N 19 
A1EHA CAM CAN DOUB Y N 20 
A1EHA CAP CAS SING N N 21 
A1EHA CAP CAO DOUB Y N 22 
A1EHA CAN CAO SING Y N 23 
A1EHA CAN OAX SING N N 24 
A1EHA CAS CAT SING N N 25 
A1EHA CAS OAU SING N N 26 
A1EHA CAY OAX SING N N 27 
A1EHA CAL H1  SING N N 28 
A1EHA CAL H2  SING N N 29 
A1EHA CAL H3  SING N N 30 
A1EHA CAH H4  SING N N 31 
A1EHA CAD H5  SING N N 32 
A1EHA CAC H6  SING N N 33 
A1EHA CAB H7  SING N N 34 
A1EHA CAA H8  SING N N 35 
A1EHA CAR H9  SING N N 36 
A1EHA CAW H10 SING N N 37 
A1EHA CAW H11 SING N N 38 
A1EHA CAW H12 SING N N 39 
A1EHA CAS H13 SING N N 40 
A1EHA CAT H14 SING N N 41 
A1EHA CAT H15 SING N N 42 
A1EHA CAT H16 SING N N 43 
A1EHA OAU H17 SING N N 44 
A1EHA CAO H18 SING N N 45 
A1EHA CAY H19 SING N N 46 
A1EHA CAY H20 SING N N 47 
A1EHA CAY H21 SING N N 48 
# 
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 
A1EHA InChI            InChI                1.06  "InChI=1S/C20H21NO4/c1-12(22)14-10-20(25-4)16(11-19(14)24-3)15-9-18(13(2)23)21-8-6-5-7-17(15)21/h5-12,22H,1-4H3/t12-/m0/s1" 
A1EHA InChIKey         InChI                1.06  HZDNKVMOCMTBLZ-LBPRGKRZSA-N                                                                                                 
A1EHA SMILES_CANONICAL CACTVS               3.385 "COc1cc(c(OC)cc1[C@H](C)O)c2cc(n3ccccc23)C(C)=O"                                                                            
A1EHA SMILES           CACTVS               3.385 "COc1cc(c(OC)cc1[CH](C)O)c2cc(n3ccccc23)C(C)=O"                                                                             
A1EHA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1cc(c(cc1OC)c2cc(n3c2cccc3)C(=O)C)OC)O"                                                                           
A1EHA SMILES           "OpenEye OEToolkits" 2.0.7 "CC(c1cc(c(cc1OC)c2cc(n3c2cccc3)C(=O)C)OC)O"                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1EHA 
_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-[2,5-dimethoxy-4-[(1~{S})-1-oxidanylethyl]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 
A1EHA "Create component" 2024-12-09 PDBC 
A1EHA "Initial release"  2025-11-05 RCSB 
# 
