data_A1EH0
# 
_chem_comp.id                                    A1EH0 
_chem_comp.name                                  "(5-chloranylspiro[1~{H}-2-benzofuran-3,4'-piperidine]-1'-yl)-isoquinolin-4-yl-methanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H19 Cl N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-17 
_chem_comp.pdbx_modified_date                    2025-12-12 
_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                        378.851 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EH0 
_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        9L13 
_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 
A1EH0 C   C1  C  0 1 N N N N N N 11.152 1.284  18.619 2.175  1.000  1.228  C   A1EH0 1  
A1EH0 O   O1  O  0 1 N N N N N N 11.434 2.367  18.127 2.514  0.878  2.389  O   A1EH0 2  
A1EH0 N   N1  N  0 1 Y N N N N N 8.698  -0.736 16.536 4.255  1.404  -1.821 N   A1EH0 3  
A1EH0 CL  CL1 CL 0 0 N N N N N N 6.089  1.821  25.197 -5.160 -3.078 0.021  CL  A1EH0 4  
A1EH0 C1  C2  C  0 1 Y N N N N N 10.591 0.161  17.759 3.137  0.719  0.146  C1  A1EH0 5  
A1EH0 N1  N2  N  0 1 N N N N N N 11.332 1.039  19.934 0.919  1.388  0.929  N1  A1EH0 6  
A1EH0 O1  O2  O  0 1 N N N N N N 11.914 0.381  23.335 -2.161 2.481  0.197  O1  A1EH0 7  
A1EH0 C2  C3  C  0 1 Y N N N N N 9.267  0.196  17.326 3.393  1.653  -0.850 C2  A1EH0 8  
A1EH0 C3  C4  C  0 1 Y N N N N N 9.463  -1.746 16.136 4.927  0.283  -1.927 C3  A1EH0 9  
A1EH0 C4  C5  C  0 1 Y N N N N N 10.815 -1.931 16.518 4.764  -0.748 -0.988 C4  A1EH0 10 
A1EH0 C5  C6  C  0 1 Y N N N N N 11.587 -3.058 16.149 5.470  -1.958 -1.077 C5  A1EH0 11 
A1EH0 C6  C7  C  0 1 Y N N N N N 12.862 -3.229 16.611 5.270  -2.922 -0.135 C6  A1EH0 12 
A1EH0 C7  C8  C  0 1 Y N N N N N 13.430 -2.283 17.456 4.377  -2.727 0.916  C7  A1EH0 13 
A1EH0 C8  C9  C  0 1 Y N N N N N 12.730 -1.171 17.832 3.674  -1.563 1.033  C8  A1EH0 14 
A1EH0 C9  C10 C  0 1 Y N N N N N 11.405 -0.948 17.378 3.855  -0.554 0.084  C9  A1EH0 15 
A1EH0 C10 C11 C  0 1 N N N N N N 11.832 2.063  20.868 0.520  1.617  -0.466 C10 A1EH0 16 
A1EH0 C11 C12 C  0 1 N N N N N N 10.935 2.202  22.087 -0.726 0.777  -0.766 C11 A1EH0 17 
A1EH0 C12 C13 C  0 1 N N N N N N 10.673 0.853  22.759 -1.808 1.090  0.266  C12 A1EH0 18 
A1EH0 C13 C14 C  0 1 N N N N N N 10.160 -0.155 21.726 -1.316 0.748  1.671  C13 A1EH0 19 
A1EH0 C14 C15 C  0 1 N N N N N N 11.112 -0.274 20.546 -0.076 1.582  1.992  C14 A1EH0 20 
A1EH0 C15 C16 C  0 1 N N N N N N 11.777 0.120  24.746 -3.249 2.539  -0.745 C15 A1EH0 21 
A1EH0 C16 C17 C  0 1 Y N N N N N 10.383 0.536  25.103 -3.943 1.199  -0.663 C16 A1EH0 22 
A1EH0 C17 C18 C  0 1 Y N N N N N 9.693  0.521  26.294 -5.188 0.765  -1.067 C17 A1EH0 23 
A1EH0 C18 C19 C  0 1 Y N N N N N 8.370  0.940  26.341 -5.562 -0.550 -0.857 C18 A1EH0 24 
A1EH0 C19 C20 C  0 1 Y N N N N N 7.769  1.370  25.171 -4.688 -1.429 -0.243 C19 A1EH0 25 
A1EH0 C20 C21 C  0 1 Y N N N N N 8.441  1.411  23.974 -3.438 -0.993 0.162  C20 A1EH0 26 
A1EH0 C21 C22 C  0 1 Y N N N N N 9.763  0.979  23.939 -3.065 0.318  -0.047 C21 A1EH0 27 
A1EH0 H1  H1  H  0 1 N N N N N N 8.655  1.027  17.645 2.877  2.602  -0.831 H1  A1EH0 28 
A1EH0 H2  H2  H  0 1 N N N N N N 9.024  -2.477 15.473 5.615  0.150  -2.749 H2  A1EH0 29 
A1EH0 H3  H3  H  0 1 N N N N N N 11.160 -3.798 15.489 6.166  -2.124 -1.886 H3  A1EH0 30 
A1EH0 H4  H4  H  0 1 N N N N N N 13.429 -4.101 16.319 5.813  -3.853 -0.204 H4  A1EH0 31 
A1EH0 H5  H5  H  0 1 N N N N N N 14.436 -2.428 17.820 4.238  -3.508 1.648  H5  A1EH0 32 
A1EH0 H6  H6  H  0 1 N N N N N N 13.194 -0.449 18.487 2.984  -1.423 1.851  H6  A1EH0 33 
A1EH0 H7  H7  H  0 1 N N N N N N 12.842 1.780  21.200 0.292  2.674  -0.611 H7  A1EH0 34 
A1EH0 H8  H8  H  0 1 N N N N N N 11.875 3.030  20.346 1.330  1.321  -1.132 H8  A1EH0 35 
A1EH0 H9  H9  H  0 1 N N N N N N 11.421 2.872  22.812 -1.095 1.017  -1.763 H9  A1EH0 36 
A1EH0 H10 H10 H  0 1 N N N N N N 9.974  2.636  21.774 -0.471 -0.282 -0.717 H10 A1EH0 37 
A1EH0 H11 H11 H  0 1 N N N N N N 9.177  0.176  21.361 -2.101 0.968  2.395  H11 A1EH0 38 
A1EH0 H12 H12 H  0 1 N N N N N N 10.060 -1.140 22.206 -1.062 -0.310 1.720  H12 A1EH0 39 
A1EH0 H13 H13 H  0 1 N N N N N N 10.679 -0.955 19.798 0.341  1.261  2.947  H13 A1EH0 40 
A1EH0 H14 H14 H  0 1 N N N N N N 12.074 -0.677 20.895 -0.352 2.635  2.047  H14 A1EH0 41 
A1EH0 H15 H15 H  0 1 N N N N N N 11.923 -0.950 24.954 -3.940 3.337  -0.472 H15 A1EH0 42 
A1EH0 H16 H16 H  0 1 N N N N N N 12.511 0.708  25.317 -2.865 2.703  -1.752 H16 A1EH0 43 
A1EH0 H17 H17 H  0 1 N N N N N N 10.182 0.182  27.195 -5.870 1.451  -1.547 H17 A1EH0 44 
A1EH0 H18 H18 H  0 1 N N N N N N 7.821  0.931  27.271 -6.537 -0.890 -1.173 H18 A1EH0 45 
A1EH0 H19 H19 H  0 1 N N N N N N 7.954  1.771  23.080 -2.756 -1.679 0.641  H19 A1EH0 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 
A1EH0 C3  C4  DOUB Y N 1  
A1EH0 C3  N   SING Y N 2  
A1EH0 C5  C4  SING Y N 3  
A1EH0 C5  C6  DOUB Y N 4  
A1EH0 C4  C9  SING Y N 5  
A1EH0 N   C2  DOUB Y N 6  
A1EH0 C6  C7  SING Y N 7  
A1EH0 C2  C1  SING Y N 8  
A1EH0 C9  C1  DOUB Y N 9  
A1EH0 C9  C8  SING Y N 10 
A1EH0 C7  C8  DOUB Y N 11 
A1EH0 C1  C   SING N N 12 
A1EH0 O   C   DOUB N N 13 
A1EH0 C   N1  SING N N 14 
A1EH0 N1  C14 SING N N 15 
A1EH0 N1  C10 SING N N 16 
A1EH0 C14 C13 SING N N 17 
A1EH0 C10 C11 SING N N 18 
A1EH0 C13 C12 SING N N 19 
A1EH0 C11 C12 SING N N 20 
A1EH0 C12 O1  SING N N 21 
A1EH0 C12 C21 SING N N 22 
A1EH0 O1  C15 SING N N 23 
A1EH0 C21 C20 DOUB Y N 24 
A1EH0 C21 C16 SING Y N 25 
A1EH0 C20 C19 SING Y N 26 
A1EH0 C15 C16 SING N N 27 
A1EH0 C16 C17 DOUB Y N 28 
A1EH0 C19 CL  SING N N 29 
A1EH0 C19 C18 DOUB Y N 30 
A1EH0 C17 C18 SING Y N 31 
A1EH0 C2  H1  SING N N 32 
A1EH0 C3  H2  SING N N 33 
A1EH0 C5  H3  SING N N 34 
A1EH0 C6  H4  SING N N 35 
A1EH0 C7  H5  SING N N 36 
A1EH0 C8  H6  SING N N 37 
A1EH0 C10 H7  SING N N 38 
A1EH0 C10 H8  SING N N 39 
A1EH0 C11 H9  SING N N 40 
A1EH0 C11 H10 SING N N 41 
A1EH0 C13 H11 SING N N 42 
A1EH0 C13 H12 SING N N 43 
A1EH0 C14 H13 SING N N 44 
A1EH0 C14 H14 SING N N 45 
A1EH0 C15 H15 SING N N 46 
A1EH0 C15 H16 SING N N 47 
A1EH0 C17 H17 SING N N 48 
A1EH0 C18 H18 SING N N 49 
A1EH0 C20 H19 SING N N 50 
# 
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 
A1EH0 InChI            InChI                1.06  "InChI=1S/C22H19ClN2O2/c23-17-6-5-16-14-27-22(20(16)11-17)7-9-25(10-8-22)21(26)19-13-24-12-15-3-1-2-4-18(15)19/h1-6,11-13H,7-10,14H2" 
A1EH0 InChIKey         InChI                1.06  RJTPGFSJXJKVJI-UHFFFAOYSA-N                                                                                                           
A1EH0 SMILES_CANONICAL CACTVS               3.385 "Clc1ccc2COC3(CCN(CC3)C(=O)c4cncc5ccccc45)c2c1"                                                                                       
A1EH0 SMILES           CACTVS               3.385 "Clc1ccc2COC3(CCN(CC3)C(=O)c4cncc5ccccc45)c2c1"                                                                                       
A1EH0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cncc2C(=O)N3CCC4(CC3)c5cc(ccc5CO4)Cl"                                                                                     
A1EH0 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cncc2C(=O)N3CCC4(CC3)c5cc(ccc5CO4)Cl"                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1EH0 
_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        "(5-chloranylspiro[1~{H}-2-benzofuran-3,4'-piperidine]-1'-yl)-isoquinolin-4-yl-methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1EH0 "Create component" 2024-12-17 PDBC 
A1EH0 "Initial release"  2025-12-17 RCSB 
# 
