data_A1H8J
# 
_chem_comp.id                                    A1H8J 
_chem_comp.name                                  "4-[(4-methylpiperazin-1-yl)methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]aniline" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H24 F3 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-16 
_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                        363.420 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H8J 
_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        9EXI 
_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 
A1H8J C1  C1  C 0 1 N N N N N N 331.350 282.146 254.785 8.220  2.718  -0.273 C1  A1H8J 1  
A1H8J N1  N1  N 0 1 N N N N N N 330.467 281.894 253.639 7.481  1.512  0.126  N1  A1H8J 2  
A1H8J C2  C2  C 0 1 N N N N N N 329.923 280.542 253.817 7.613  0.455  -0.886 C2  A1H8J 3  
A1H8J C3  C3  C 0 1 N N N N N N 329.086 280.159 252.594 6.898  -0.807 -0.398 C3  A1H8J 4  
A1H8J N2  N2  N 0 1 N N N N N N 329.942 280.122 251.402 5.484  -0.498 -0.143 N2  A1H8J 5  
A1H8J C4  C4  C 0 1 N N N N N N 329.057 279.869 250.257 4.745  -1.704 0.256  C4  A1H8J 6  
A1H8J C5  C5  C 0 1 Y N N N N N 329.890 279.575 249.035 3.268  -1.406 0.269  C5  A1H8J 7  
A1H8J C6  C6  C 0 1 Y N N N N N 330.255 278.273 248.746 2.514  -1.603 -0.873 C6  A1H8J 8  
A1H8J C7  C7  C 0 1 Y N N N N N 331.017 277.999 247.628 1.160  -1.332 -0.864 C7  A1H8J 9  
A1H8J C8  C8  C 0 1 Y N N N N N 331.418 279.034 246.792 0.555  -0.860 0.294  C8  A1H8J 10 
A1H8J N3  N3  N 0 1 N N N N N N 332.189 278.762 245.661 -0.813 -0.580 0.305  N3  A1H8J 11 
A1H8J C9  C9  C 0 1 N N N N N N 332.612 279.854 244.782 -1.613 -0.787 -0.904 C9  A1H8J 12 
A1H8J C10 C10 C 0 1 Y N N N N N 333.426 279.296 243.643 -3.046 -0.412 -0.629 C10 A1H8J 13 
A1H8J C11 C11 C 0 1 Y N N N N N 332.802 278.905 242.473 -3.930 -1.362 -0.154 C11 A1H8J 14 
A1H8J C12 C12 C 0 1 Y N N N N N 333.548 278.392 241.428 -5.244 -1.017 0.104  C12 A1H8J 15 
A1H8J C13 C13 C 0 1 Y N N N N N 334.919 278.273 241.552 -5.673 0.279  -0.113 C13 A1H8J 16 
A1H8J C14 C14 C 0 1 Y N N N N N 335.544 278.664 242.722 -4.789 1.230  -0.588 C14 A1H8J 17 
A1H8J C15 C15 C 0 1 Y N N N N N 334.798 279.180 243.765 -3.476 0.884  -0.846 C15 A1H8J 18 
A1H8J C16 C16 C 0 1 N N N N N N 335.734 277.713 240.415 -7.105 0.655  0.166  C16 A1H8J 19 
A1H8J F1  F1  F 0 1 N N N N N N 336.136 278.757 239.573 -7.928 -0.458 -0.037 F1  A1H8J 20 
A1H8J F2  F2  F 0 1 N N N N N N 336.862 277.063 240.923 -7.224 1.087  1.492  F2  A1H8J 21 
A1H8J F3  F3  F 0 1 N N N N N N 334.957 276.803 239.691 -7.494 1.686  -0.697 F3  A1H8J 22 
A1H8J C17 C17 C 0 1 Y N N N N N 331.050 280.341 247.086 1.316  -0.664 1.440  C17 A1H8J 23 
A1H8J C18 C18 C 0 1 Y N N N N N 330.283 280.607 248.202 2.668  -0.943 1.426  C18 A1H8J 24 
A1H8J C19 C19 C 0 1 N N N N N N 330.485 281.474 251.225 5.352  0.559  0.869  C19 A1H8J 25 
A1H8J C20 C20 C 0 1 N N N N N N 331.321 281.856 252.446 6.067  1.821  0.381  C20 A1H8J 26 
A1H8J H2  H1  H 0 1 N N N N N N 330.752 282.183 255.708 7.826  3.089  -1.219 H2  A1H8J 27 
A1H8J H1  H2  H 0 1 N N N N N N 332.092 281.337 254.861 8.106  3.484  0.494  H1  A1H8J 28 
A1H8J H3  H3  H 0 1 N N N N N N 331.868 283.106 254.645 9.276  2.475  -0.389 H3  A1H8J 29 
A1H8J H4  H5  H 0 1 N N N N N N 329.290 280.518 254.716 7.163  0.789  -1.821 H4  A1H8J 30 
A1H8J H5  H6  H 0 1 N N N N N N 330.751 279.827 253.932 8.668  0.236  -1.048 H5  A1H8J 31 
A1H8J H6  H7  H 0 1 N N N N N N 328.289 280.903 252.449 6.969  -1.583 -1.160 H6  A1H8J 32 
A1H8J H7  H8  H 0 1 N N N N N N 328.638 279.167 252.753 7.365  -1.157 0.523  H7  A1H8J 33 
A1H8J H8  H10 H 0 1 N N N N N N 328.434 280.756 250.072 4.948  -2.506 -0.454 H8  A1H8J 34 
A1H8J H9  H11 H 0 1 N N N N N N 328.410 279.007 250.477 5.063  -2.011 1.252  H9  A1H8J 35 
A1H8J H10 H12 H 0 1 N N N N N N 329.943 277.469 249.396 2.985  -1.969 -1.774 H10 A1H8J 36 
A1H8J H11 H13 H 0 1 N N N N N N 331.301 276.982 247.403 0.572  -1.485 -1.757 H11 A1H8J 37 
A1H8J H12 H14 H 0 1 N N N N N N 331.661 278.126 245.098 -1.233 -0.247 1.114  H12 A1H8J 38 
A1H8J H13 H15 H 0 1 N N N N N N 333.223 280.569 245.353 -1.223 -0.165 -1.709 H13 A1H8J 39 
A1H8J H14 H16 H 0 1 N N N N N N 331.725 280.367 244.382 -1.562 -1.836 -1.198 H14 A1H8J 40 
A1H8J H15 H17 H 0 1 N N N N N N 331.731 279.000 242.375 -3.595 -2.375 0.016  H15 A1H8J 41 
A1H8J H16 H18 H 0 1 N N N N N N 333.059 278.084 240.515 -5.935 -1.760 0.475  H16 A1H8J 42 
A1H8J H17 H19 H 0 1 N N N N N N 336.615 278.566 242.821 -5.124 2.242  -0.758 H17 A1H8J 43 
A1H8J H18 H20 H 0 1 N N N N N N 335.287 279.493 244.676 -2.784 1.628  -1.214 H18 A1H8J 44 
A1H8J H19 H21 H 0 1 N N N N N N 331.364 281.149 246.441 0.849  -0.298 2.343  H19 A1H8J 45 
A1H8J H20 H22 H 0 1 N N N N N N 329.989 281.622 248.425 3.260  -0.791 2.317  H20 A1H8J 46 
A1H8J H22 H23 H 0 1 N N N N N N 331.118 281.499 250.326 4.297  0.779  1.031  H22 A1H8J 47 
A1H8J H21 H24 H 0 1 N N N N N N 329.657 282.189 251.111 5.802  0.225  1.804  H21 A1H8J 48 
A1H8J H23 H25 H 0 1 N N N N N N 332.118 281.112 252.591 5.996  2.597  1.143  H23 A1H8J 49 
A1H8J H24 H26 H 0 1 N N N N N N 331.770 282.847 252.286 5.600  2.171  -0.540 H24 A1H8J 50 
# 
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 
A1H8J F1  C16 SING N N 1  
A1H8J F3  C16 SING N N 2  
A1H8J C16 F2  SING N N 3  
A1H8J C16 C13 SING N N 4  
A1H8J C12 C13 DOUB Y N 5  
A1H8J C12 C11 SING Y N 6  
A1H8J C13 C14 SING Y N 7  
A1H8J C11 C10 DOUB Y N 8  
A1H8J C14 C15 DOUB Y N 9  
A1H8J C10 C15 SING Y N 10 
A1H8J C10 C9  SING N N 11 
A1H8J C9  N3  SING N N 12 
A1H8J N3  C8  SING N N 13 
A1H8J C8  C17 DOUB Y N 14 
A1H8J C8  C7  SING Y N 15 
A1H8J C17 C18 SING Y N 16 
A1H8J C7  C6  DOUB Y N 17 
A1H8J C18 C5  DOUB Y N 18 
A1H8J C6  C5  SING Y N 19 
A1H8J C5  C4  SING N N 20 
A1H8J C4  N2  SING N N 21 
A1H8J C19 N2  SING N N 22 
A1H8J C19 C20 SING N N 23 
A1H8J N2  C3  SING N N 24 
A1H8J C20 N1  SING N N 25 
A1H8J C3  C2  SING N N 26 
A1H8J N1  C2  SING N N 27 
A1H8J N1  C1  SING N N 28 
A1H8J C1  H2  SING N N 29 
A1H8J C1  H1  SING N N 30 
A1H8J C1  H3  SING N N 31 
A1H8J C2  H4  SING N N 32 
A1H8J C2  H5  SING N N 33 
A1H8J C3  H6  SING N N 34 
A1H8J C3  H7  SING N N 35 
A1H8J C4  H8  SING N N 36 
A1H8J C4  H9  SING N N 37 
A1H8J C6  H10 SING N N 38 
A1H8J C7  H11 SING N N 39 
A1H8J N3  H12 SING N N 40 
A1H8J C9  H13 SING N N 41 
A1H8J C9  H14 SING N N 42 
A1H8J C11 H15 SING N N 43 
A1H8J C12 H16 SING N N 44 
A1H8J C14 H17 SING N N 45 
A1H8J C15 H18 SING N N 46 
A1H8J C17 H19 SING N N 47 
A1H8J C18 H20 SING N N 48 
A1H8J C19 H22 SING N N 49 
A1H8J C19 H21 SING N N 50 
A1H8J C20 H23 SING N N 51 
A1H8J C20 H24 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 
A1H8J InChI            InChI                1.06  "InChI=1S/C20H24F3N3/c1-25-10-12-26(13-11-25)15-17-4-8-19(9-5-17)24-14-16-2-6-18(7-3-16)20(21,22)23/h2-9,24H,10-15H2,1H3" 
A1H8J InChIKey         InChI                1.06  UWUHFJDBLCVQMN-UHFFFAOYSA-N                                                                                               
A1H8J SMILES_CANONICAL CACTVS               3.385 "CN1CCN(CC1)Cc2ccc(NCc3ccc(cc3)C(F)(F)F)cc2"                                                                              
A1H8J SMILES           CACTVS               3.385 "CN1CCN(CC1)Cc2ccc(NCc3ccc(cc3)C(F)(F)F)cc2"                                                                              
A1H8J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CCN(CC1)Cc2ccc(cc2)NCc3ccc(cc3)C(F)(F)F"                                                                              
A1H8J SMILES           "OpenEye OEToolkits" 2.0.7 "CN1CCN(CC1)Cc2ccc(cc2)NCc3ccc(cc3)C(F)(F)F"                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1H8J 
_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        "4-[(4-methylpiperazin-1-yl)methyl]-~{N}-[[4-(trifluoromethyl)phenyl]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 
A1H8J "Create component" 2024-04-16 PDBE 
A1H8J "Initial release"  2024-10-02 RCSB 
# 
