data_A1IEH
# 
_chem_comp.id                                    A1IEH 
_chem_comp.name                                  "~{N}-[[3,4-bis(fluoranyl)phenyl]methyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H23 F2 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-13 
_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                        331.403 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IEH 
_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        9FO5 
_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 
A1IEH C1  C1  C 0 1 N N N N N N 331.254 279.872 255.867 7.367  2.667  -0.096 C1  A1IEH 1  
A1IEH N1  N1  N 0 1 N N N N N N 330.352 280.100 254.731 6.627  1.432  0.196  N1  A1IEH 2  
A1IEH C2  C2  C 0 1 N N N N N N 331.153 279.921 253.513 6.724  0.484  -0.924 C2  A1IEH 3  
A1IEH C3  C3  C 0 1 N N N N N N 330.307 280.264 252.286 6.010  -0.817 -0.550 C3  A1IEH 4  
A1IEH C4  C4  C 0 1 N N N N N N 329.963 281.515 254.780 5.223  1.722  0.517  C4  A1IEH 5  
A1IEH C5  C5  C 0 1 N N N N N N 329.117 281.858 253.553 4.509  0.421  0.891  C5  A1IEH 6  
A1IEH N2  N2  N 0 1 N N N N N N 329.917 281.678 252.336 4.605  -0.526 -0.228 N2  A1IEH 7  
A1IEH C6  C6  C 0 1 N N N N N N 329.015 281.907 251.199 3.866  -1.762 0.063  C6  A1IEH 8  
A1IEH C7  C7  C 0 1 Y N N N N N 329.703 281.501 249.921 2.392  -1.458 0.145  C7  A1IEH 9  
A1IEH C8  C8  C 0 1 Y N N N N N 329.586 280.204 249.456 1.608  -1.530 -0.992 C8  A1IEH 10 
A1IEH C9  C9  C 0 1 Y N N N N N 330.215 279.829 248.286 0.257  -1.253 -0.921 C9  A1IEH 11 
A1IEH C10 C10 C 0 1 Y N N N N N 330.446 282.427 249.214 1.825  -1.112 1.358  C10 A1IEH 12 
A1IEH C11 C11 C 0 1 Y N N N N N 331.078 282.059 248.042 0.475  -0.834 1.437  C11 A1IEH 13 
A1IEH C12 C12 C 0 1 Y N N N N N 330.967 280.755 247.576 -0.314 -0.900 0.295  C12 A1IEH 14 
A1IEH N3  N3  N 0 1 N N N N N N 331.604 280.379 246.391 -1.680 -0.619 0.372  N3  A1IEH 15 
A1IEH C13 C13 C 0 1 N N N N N N 331.486 279.004 245.900 -2.511 -0.689 -0.833 C13 A1IEH 16 
A1IEH C14 C14 C 0 1 Y N N N N N 332.259 278.860 244.615 -3.935 -0.344 -0.482 C14 A1IEH 17 
A1IEH C15 C15 C 0 1 Y N N N N N 333.591 278.489 244.648 -4.363 0.969  -0.544 C15 A1IEH 18 
A1IEH C16 C16 C 0 1 Y N N N N N 334.302 278.357 243.468 -5.670 1.287  -0.222 C16 A1IEH 19 
A1IEH F1  F1  F 0 1 N N N N N N 335.602 277.993 243.501 -6.089 2.570  -0.283 F1  A1IEH 20 
A1IEH C17 C17 C 0 1 Y N N N N N 333.679 278.597 242.254 -6.551 0.287  0.162  C17 A1IEH 21 
A1IEH F2  F2  F 0 1 N N N N N N 334.371 278.469 241.101 -7.828 0.595  0.476  F2  A1IEH 22 
A1IEH C18 C18 C 0 1 Y N N N N N 332.346 278.970 242.223 -6.120 -1.026 0.223  C18 A1IEH 23 
A1IEH C19 C19 C 0 1 Y N N N N N 331.637 279.096 243.404 -4.814 -1.341 -0.104 C19 A1IEH 24 
A1IEH H3  H1  H 0 1 N N N N N N 330.698 279.995 256.808 7.336  3.323  0.774  H3  A1IEH 25 
A1IEH H2  H2  H 0 1 N N N N N N 331.661 278.852 255.813 8.403  2.424  -0.330 H2  A1IEH 26 
A1IEH H1  H3  H 0 1 N N N N N N 332.079 280.598 255.831 6.911  3.172  -0.947 H1  A1IEH 27 
A1IEH H4  H5  H 0 1 N N N N N N 331.488 278.875 253.446 6.254  0.916  -1.807 H4  A1IEH 28 
A1IEH H5  H6  H 0 1 N N N N N N 332.029 280.585 253.550 7.773  0.276  -1.134 H5  A1IEH 29 
A1IEH H6  H7  H 0 1 N N N N N N 329.404 279.635 252.276 6.055  -1.510 -1.389 H6  A1IEH 30 
A1IEH H7  H8  H 0 1 N N N N N N 330.893 280.078 251.374 6.496  -1.263 0.318  H7  A1IEH 31 
A1IEH H8  H9  H 0 1 N N N N N N 330.866 282.143 254.789 5.178  2.416  1.356  H8  A1IEH 32 
A1IEH H9  H10 H 0 1 N N N N N N 329.377 281.702 255.692 4.736  2.168  -0.351 H9  A1IEH 33 
A1IEH H10 H11 H 0 1 N N N N N N 328.783 282.904 253.620 4.978  -0.011 1.774  H10 A1IEH 34 
A1IEH H11 H12 H 0 1 N N N N N N 328.240 281.195 253.516 3.460  0.630  1.101  H11 A1IEH 35 
A1IEH H12 H14 H 0 1 N N N N N N 328.751 282.974 251.150 4.043  -2.487 -0.731 H12 A1IEH 36 
A1IEH H13 H15 H 0 1 N N N N N N 328.101 281.308 251.330 4.205  -2.173 1.013  H13 A1IEH 37 
A1IEH H14 H16 H 0 1 N N N N N N 329.002 279.483 250.009 2.053  -1.804 -1.938 H14 A1IEH 38 
A1IEH H15 H17 H 0 1 N N N N N N 330.122 278.816 247.923 -0.354 -1.309 -1.809 H15 A1IEH 39 
A1IEH H16 H18 H 0 1 N N N N N N 330.533 283.440 249.578 2.439  -1.061 2.245  H16 A1IEH 40 
A1IEH H17 H19 H 0 1 N N N N N N 331.657 282.784 247.489 0.033  -0.565 2.385  H17 A1IEH 41 
A1IEH H18 H20 H 0 1 N N N N N N 332.580 280.557 246.519 -2.079 -0.377 1.222  H18 A1IEH 42 
A1IEH H19 H21 H 0 1 N N N N N N 330.427 278.769 245.719 -2.137 0.018  -1.574 H19 A1IEH 43 
A1IEH H20 H22 H 0 1 N N N N N N 331.892 278.311 246.651 -2.472 -1.699 -1.243 H20 A1IEH 44 
A1IEH H21 H23 H 0 1 N N N N N N 334.076 278.302 245.595 -3.676 1.747  -0.843 H21 A1IEH 45 
A1IEH H22 H24 H 0 1 N N N N N N 331.860 279.162 241.278 -6.805 -1.806 0.522  H22 A1IEH 46 
A1IEH H23 H25 H 0 1 N N N N N N 330.595 279.379 243.379 -4.478 -2.367 -0.057 H23 A1IEH 47 
# 
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 
A1IEH F2  C17 SING N N 1  
A1IEH C18 C17 DOUB Y N 2  
A1IEH C18 C19 SING Y N 3  
A1IEH C17 C16 SING Y N 4  
A1IEH C19 C14 DOUB Y N 5  
A1IEH C16 F1  SING N N 6  
A1IEH C16 C15 DOUB Y N 7  
A1IEH C14 C15 SING Y N 8  
A1IEH C14 C13 SING N N 9  
A1IEH C13 N3  SING N N 10 
A1IEH N3  C12 SING N N 11 
A1IEH C12 C11 DOUB Y N 12 
A1IEH C12 C9  SING Y N 13 
A1IEH C11 C10 SING Y N 14 
A1IEH C9  C8  DOUB Y N 15 
A1IEH C10 C7  DOUB Y N 16 
A1IEH C8  C7  SING Y N 17 
A1IEH C7  C6  SING N N 18 
A1IEH C6  N2  SING N N 19 
A1IEH C3  N2  SING N N 20 
A1IEH C3  C2  SING N N 21 
A1IEH N2  C5  SING N N 22 
A1IEH C2  N1  SING N N 23 
A1IEH C5  C4  SING N N 24 
A1IEH N1  C4  SING N N 25 
A1IEH N1  C1  SING N N 26 
A1IEH C1  H3  SING N N 27 
A1IEH C1  H2  SING N N 28 
A1IEH C1  H1  SING N N 29 
A1IEH C2  H4  SING N N 30 
A1IEH C2  H5  SING N N 31 
A1IEH C3  H6  SING N N 32 
A1IEH C3  H7  SING N N 33 
A1IEH C4  H8  SING N N 34 
A1IEH C4  H9  SING N N 35 
A1IEH C5  H10 SING N N 36 
A1IEH C5  H11 SING N N 37 
A1IEH C6  H12 SING N N 38 
A1IEH C6  H13 SING N N 39 
A1IEH C8  H14 SING N N 40 
A1IEH C9  H15 SING N N 41 
A1IEH C10 H16 SING N N 42 
A1IEH C11 H17 SING N N 43 
A1IEH N3  H18 SING N N 44 
A1IEH C13 H19 SING N N 45 
A1IEH C13 H20 SING N N 46 
A1IEH C15 H21 SING N N 47 
A1IEH C18 H22 SING N N 48 
A1IEH C19 H23 SING N N 49 
# 
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 
A1IEH InChI            InChI                1.06  "InChI=1S/C19H23F2N3/c1-23-8-10-24(11-9-23)14-15-2-5-17(6-3-15)22-13-16-4-7-18(20)19(21)12-16/h2-7,12,22H,8-11,13-14H2,1H3" 
A1IEH InChIKey         InChI                1.06  HJMKUKHAURUGEC-UHFFFAOYSA-N                                                                                                 
A1IEH SMILES_CANONICAL CACTVS               3.385 "CN1CCN(CC1)Cc2ccc(NCc3ccc(F)c(F)c3)cc2"                                                                                    
A1IEH SMILES           CACTVS               3.385 "CN1CCN(CC1)Cc2ccc(NCc3ccc(F)c(F)c3)cc2"                                                                                    
A1IEH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CCN(CC1)Cc2ccc(cc2)NCc3ccc(c(c3)F)F"                                                                                    
A1IEH SMILES           "OpenEye OEToolkits" 2.0.7 "CN1CCN(CC1)Cc2ccc(cc2)NCc3ccc(c(c3)F)F"                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1IEH 
_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}-[[3,4-bis(fluoranyl)phenyl]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 
A1IEH "Create component" 2024-06-13 PDBE 
A1IEH "Initial release"  2024-10-02 RCSB 
# 
