data_A1H9Q
# 
_chem_comp.id                                    A1H9Q 
_chem_comp.name                                  "~{N}-[(4-methoxyphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H27 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-29 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        325.448 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H9Q 
_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        8S7J 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1H9Q C1  C1  C 0 1 N N N N N N 282.244 191.911 331.654 8.734  0.140  -0.327 C1  A1H9Q 1  
A1H9Q C2  C2  C 0 1 Y N N N N N 280.212 192.366 332.478 6.517  -0.714 -0.228 C2  A1H9Q 2  
A1H9Q C3  C3  C 0 1 Y N N N N N 279.102 193.129 332.809 6.137  0.494  0.338  C3  A1H9Q 3  
A1H9Q C4  C4  C 0 1 Y N N N N N 278.023 192.541 333.441 4.819  0.705  0.692  C4  A1H9Q 4  
A1H9Q C5  C5  C 0 1 Y N N N N N 278.049 191.192 333.743 3.878  -0.286 0.482  C5  A1H9Q 5  
A1H9Q C6  C6  C 0 1 N N N N N N 276.872 190.552 334.432 2.440  -0.053 0.869  C6  A1H9Q 6  
A1H9Q C10 C7  C 0 1 Y N N N N N 272.418 188.162 334.624 -2.328 1.446  0.094  C10 A1H9Q 7  
A1H9Q C13 C8  C 0 1 N N N N N N 270.437 183.974 336.108 -6.804 -0.243 -0.795 C13 A1H9Q 8  
A1H9Q O1  O1  O 0 1 N N N N N N 281.274 192.941 331.856 7.815  -0.927 -0.571 O1  A1H9Q 9  
A1H9Q N1  N1  N 0 1 N N N N N N 275.927 190.058 333.428 1.718  0.531  -0.264 N1  A1H9Q 10 
A1H9Q C7  C9  C 0 1 Y N N N N N 274.750 189.422 333.829 0.361  0.838  -0.144 C7  A1H9Q 11 
A1H9Q C8  C10 C 0 1 Y N N N N N 273.854 188.953 332.878 -0.305 0.595  1.051  C8  A1H9Q 12 
A1H9Q C9  C11 C 0 1 Y N N N N N 272.691 188.325 333.277 -1.647 0.899  1.166  C9  A1H9Q 13 
A1H9Q C11 C12 C 0 1 N N N N N N 271.150 187.475 335.057 -3.792 1.777  0.224  C11 A1H9Q 14 
A1H9Q N2  N2  N 0 1 N N N N N N 271.392 186.032 335.183 -4.595 0.615  -0.181 N2  A1H9Q 15 
A1H9Q C12 C13 C 0 1 N N N N N N 270.206 185.461 335.833 -6.016 0.970  -0.296 C12 A1H9Q 16 
A1H9Q N3  N3  N 0 1 N N N N N N 271.555 183.814 337.047 -6.618 -1.362 0.139  N3  A1H9Q 17 
A1H9Q C14 C14 C 0 1 N N N N N N 271.797 182.371 337.171 -7.420 -2.524 -0.266 C14 A1H9Q 18 
A1H9Q C15 C15 C 0 1 N N N N N N 272.741 184.387 336.396 -5.197 -1.718 0.253  C15 A1H9Q 19 
A1H9Q C16 C16 C 0 1 N N N N N N 272.510 185.872 336.120 -4.409 -0.505 0.752  C16 A1H9Q 20 
A1H9Q C17 C17 C 0 1 Y N N N N N 273.308 188.629 335.573 -1.667 1.694  -1.095 C17 A1H9Q 21 
A1H9Q C18 C18 C 0 1 Y N N N N N 274.477 189.252 335.181 -0.325 1.392  -1.217 C18 A1H9Q 22 
A1H9Q C19 C19 C 0 1 Y N N N N N 279.155 190.428 333.415 4.254  -1.491 -0.082 C19 A1H9Q 23 
A1H9Q C20 C20 C 0 1 Y N N N N N 280.233 191.010 332.778 5.572  -1.707 -0.437 C20 A1H9Q 24 
A1H9Q H1  H1  H 0 1 N N N N N N 283.127 192.332 331.150 8.423  1.023  -0.887 H1  A1H9Q 25 
A1H9Q H2  H2  H 0 1 N N N N N N 282.542 191.492 332.627 8.747  0.372  0.738  H2  A1H9Q 26 
A1H9Q H3  H3  H 0 1 N N N N N N 281.810 191.116 331.030 9.732  -0.159 -0.646 H3  A1H9Q 27 
A1H9Q H4  H4  H 0 1 N N N N N N 279.081 194.183 332.573 6.872  1.268  0.503  H4  A1H9Q 28 
A1H9Q H5  H5  H 0 1 N N N N N N 277.159 193.135 333.699 4.522  1.645  1.133  H5  A1H9Q 29 
A1H9Q H6  H6  H 0 1 N N N N N N 276.373 191.295 335.071 1.979  -1.002 1.143  H6  A1H9Q 30 
A1H9Q H7  H7  H 0 1 N N N N N N 277.222 189.712 335.051 2.398  0.629  1.718  H7  A1H9Q 31 
A1H9Q H9  H8  H 0 1 N N N N N N 269.527 183.537 336.545 -7.863 0.010  -0.853 H9  A1H9Q 32 
A1H9Q H10 H9  H 0 1 N N N N N N 270.675 183.460 335.165 -6.444 -0.530 -1.783 H10 A1H9Q 33 
A1H9Q H8  H10 H 0 1 N N N N N N 276.427 189.407 332.857 2.183  0.706  -1.097 H8  A1H9Q 34 
A1H9Q H11 H11 H 0 1 N N N N N N 274.067 189.079 331.827 0.227  0.167  1.889  H11 A1H9Q 35 
A1H9Q H12 H12 H 0 1 N N N N N N 271.994 187.961 332.537 -2.165 0.711  2.095  H12 A1H9Q 36 
A1H9Q H13 H13 H 0 1 N N N N N N 270.828 187.879 336.028 -4.017 2.030  1.260  H13 A1H9Q 37 
A1H9Q H14 H14 H 0 1 N N N N N N 270.364 187.651 334.308 -4.031 2.625  -0.418 H14 A1H9Q 38 
A1H9Q H16 H16 H 0 1 N N N N N N 270.021 185.984 336.783 -6.129 1.793  -1.002 H16 A1H9Q 39 
A1H9Q H17 H17 H 0 1 N N N N N N 269.334 185.580 335.173 -6.395 1.274  0.680  H17 A1H9Q 40 
A1H9Q H19 H19 H 0 1 N N N N N N 272.630 182.197 337.868 -7.117 -2.846 -1.263 H19 A1H9Q 41 
A1H9Q H20 H20 H 0 1 N N N N N N 270.891 181.879 337.553 -7.264 -3.339 0.442  H20 A1H9Q 42 
A1H9Q H21 H21 H 0 1 N N N N N N 272.051 181.956 336.185 -8.476 -2.251 -0.278 H21 A1H9Q 43 
A1H9Q H22 H22 H 0 1 N N N N N N 272.926 183.863 335.447 -5.084 -2.541 0.959  H22 A1H9Q 44 
A1H9Q H23 H23 H 0 1 N N N N N N 273.613 184.269 337.056 -4.818 -2.022 -0.723 H23 A1H9Q 45 
A1H9Q H24 H24 H 0 1 N N N N N N 273.420 186.308 335.682 -3.350 -0.758 0.811  H24 A1H9Q 46 
A1H9Q H25 H25 H 0 1 N N N N N N 272.274 186.387 337.063 -4.769 -0.218 1.740  H25 A1H9Q 47 
A1H9Q H26 H26 H 0 1 N N N N N N 273.089 188.507 336.623 -2.201 2.125  -1.929 H26 A1H9Q 48 
A1H9Q H27 H27 H 0 1 N N N N N N 275.177 189.606 335.923 0.190  1.582  -2.147 H27 A1H9Q 49 
A1H9Q H28 H28 H 0 1 N N N N N N 279.175 189.376 333.657 3.518  -2.264 -0.245 H28 A1H9Q 50 
A1H9Q H29 H29 H 0 1 N N N N N N 281.092 190.411 332.513 5.865  -2.649 -0.878 H29 A1H9Q 51 
# 
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 
A1H9Q C1  O1  SING N N 1  
A1H9Q O1  C2  SING N N 2  
A1H9Q C2  C20 DOUB Y N 3  
A1H9Q C2  C3  SING Y N 4  
A1H9Q C20 C19 SING Y N 5  
A1H9Q C3  C4  DOUB Y N 6  
A1H9Q C8  C9  DOUB Y N 7  
A1H9Q C8  C7  SING Y N 8  
A1H9Q C9  C10 SING Y N 9  
A1H9Q C19 C5  DOUB Y N 10 
A1H9Q N1  C7  SING N N 11 
A1H9Q N1  C6  SING N N 12 
A1H9Q C4  C5  SING Y N 13 
A1H9Q C5  C6  SING N N 14 
A1H9Q C7  C18 DOUB Y N 15 
A1H9Q C10 C11 SING N N 16 
A1H9Q C10 C17 DOUB Y N 17 
A1H9Q C11 N2  SING N N 18 
A1H9Q C18 C17 SING Y N 19 
A1H9Q N2  C12 SING N N 20 
A1H9Q N2  C16 SING N N 21 
A1H9Q C12 C13 SING N N 22 
A1H9Q C13 N3  SING N N 23 
A1H9Q C16 C15 SING N N 24 
A1H9Q C15 N3  SING N N 25 
A1H9Q N3  C14 SING N N 26 
A1H9Q C1  H1  SING N N 27 
A1H9Q C1  H2  SING N N 28 
A1H9Q C1  H3  SING N N 29 
A1H9Q C3  H4  SING N N 30 
A1H9Q C4  H5  SING N N 31 
A1H9Q C6  H6  SING N N 32 
A1H9Q C6  H7  SING N N 33 
A1H9Q C13 H9  SING N N 34 
A1H9Q C13 H10 SING N N 35 
A1H9Q N1  H8  SING N N 36 
A1H9Q C8  H11 SING N N 37 
A1H9Q C9  H12 SING N N 38 
A1H9Q C11 H13 SING N N 39 
A1H9Q C11 H14 SING N N 40 
A1H9Q C12 H16 SING N N 41 
A1H9Q C12 H17 SING N N 42 
A1H9Q C14 H19 SING N N 43 
A1H9Q C14 H20 SING N N 44 
A1H9Q C14 H21 SING N N 45 
A1H9Q C15 H22 SING N N 46 
A1H9Q C15 H23 SING N N 47 
A1H9Q C16 H24 SING N N 48 
A1H9Q C16 H25 SING N N 49 
A1H9Q C17 H26 SING N N 50 
A1H9Q C18 H27 SING N N 51 
A1H9Q C19 H28 SING N N 52 
A1H9Q C20 H29 SING N N 53 
# 
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 
A1H9Q InChI            InChI                1.06  "InChI=1S/C20H27N3O/c1-22-11-13-23(14-12-22)16-18-3-7-19(8-4-18)21-15-17-5-9-20(24-2)10-6-17/h3-10,21H,11-16H2,1-2H3" 
A1H9Q InChIKey         InChI                1.06  YSXAQEWWCSLFQO-UHFFFAOYSA-N                                                                                           
A1H9Q SMILES_CANONICAL CACTVS               3.385 "COc1ccc(CNc2ccc(CN3CCN(C)CC3)cc2)cc1"                                                                                
A1H9Q SMILES           CACTVS               3.385 "COc1ccc(CNc2ccc(CN3CCN(C)CC3)cc2)cc1"                                                                                
A1H9Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CCN(CC1)Cc2ccc(cc2)NCc3ccc(cc3)OC"                                                                                
A1H9Q SMILES           "OpenEye OEToolkits" 2.0.7 "CN1CCN(CC1)Cc2ccc(cc2)NCc3ccc(cc3)OC"                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1H9Q 
_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        "~{N}-[(4-methoxyphenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H9Q "Create component" 2024-04-29 PDBE 
A1H9Q "Initial release"  2024-10-02 RCSB 
# 
