data_A1IEI
# 
_chem_comp.id                                    A1IEI 
_chem_comp.name                                  "~{N}-[(4-fluorophenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]aniline" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H24 F 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                        313.412 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IEI 
_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        9FO2 
_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 
A1IEI C1  C1  C 0 1 N N N N N N 331.603 280.186 257.253 7.132  2.501  0.214  C1  A1IEI 1  
A1IEI N1  N1  N 0 1 N N N N N N 331.077 280.968 256.125 6.338  1.316  -0.138 N1  A1IEI 2  
A1IEI C2  C2  C 0 1 N N N N N N 329.692 280.528 255.916 4.946  1.683  -0.432 C2  A1IEI 3  
A1IEI C3  C3  C 0 1 N N N N N N 329.118 281.213 254.674 4.174  0.437  -0.871 C3  A1IEI 4  
A1IEI N2  N2  N 0 1 N N N N N N 329.880 280.805 253.488 4.235  -0.574 0.194  N2  A1IEI 5  
A1IEI C4  C4  C 0 1 N N N N N N 329.355 281.585 252.360 3.441  -1.759 -0.158 C4  A1IEI 6  
A1IEI C5  C5  C 0 1 Y N N N N N 329.917 281.046 251.070 1.982  -1.388 -0.213 C5  A1IEI 7  
A1IEI C6  C6  C 0 1 Y N N N N N 329.246 280.046 250.390 1.426  -0.947 -1.399 C6  A1IEI 8  
A1IEI C7  C7  C 0 1 Y N N N N N 329.759 279.550 249.207 0.088  -0.606 -1.452 C7  A1IEI 9  
A1IEI C8  C8  C 0 1 Y N N N N N 330.949 280.056 248.702 -0.698 -0.706 -0.312 C8  A1IEI 10 
A1IEI N3  N3  N 0 1 N N N N N N 331.470 279.556 247.507 -2.051 -0.363 -0.362 N3  A1IEI 11 
A1IEI C9  C9  C 0 1 N N N N N N 332.725 280.090 246.974 -2.879 -0.469 0.842  C9  A1IEI 12 
A1IEI C10 C10 C 0 1 Y N N N N N 333.065 279.388 245.685 -4.288 -0.042 0.521  C10 A1IEI 13 
A1IEI C11 C11 C 0 1 Y N N N N N 332.609 279.893 244.482 -4.657 1.283  0.659  C11 A1IEI 14 
A1IEI C12 C12 C 0 1 Y N N N N N 332.918 279.249 243.299 -5.948 1.676  0.360  C12 A1IEI 15 
A1IEI C13 C13 C 0 1 Y N N N N N 333.688 278.097 243.319 -6.872 0.742  -0.077 C13 A1IEI 16 
A1IEI F1  F1  F 0 1 N N N N N N 333.991 277.467 242.164 -8.134 1.126  -0.369 F1  A1IEI 17 
A1IEI C14 C14 C 0 1 Y N N N N N 334.144 277.592 244.525 -6.502 -0.585 -0.214 C14 A1IEI 18 
A1IEI C15 C15 C 0 1 Y N N N N N 333.837 278.241 245.706 -5.210 -0.976 0.085  C15 A1IEI 19 
A1IEI C16 C16 C 0 1 Y N N N N N 331.621 281.059 249.388 -0.136 -1.149 0.879  C16 A1IEI 20 
A1IEI C17 C17 C 0 1 Y N N N N N 331.100 281.556 250.566 1.200  -1.494 0.924  C17 A1IEI 21 
A1IEI C18 C18 C 0 1 N N N N N N 331.264 281.243 253.698 5.627  -0.941 0.488  C18 A1IEI 22 
A1IEI C19 C19 C 0 1 N N N N N N 331.839 280.559 254.938 6.399  0.305  0.927  C19 A1IEI 23 
A1IEI H2  H1  H 0 1 N N N N N N 331.062 280.457 258.172 6.702  2.977  1.096  H2  A1IEI 24 
A1IEI H1  H2  H 0 1 N N N N N N 331.467 279.113 257.050 8.158  2.201  0.427  H1  A1IEI 25 
A1IEI H3  H3  H 0 1 N N N N N N 332.674 280.402 257.381 7.124  3.204  -0.619 H3  A1IEI 26 
A1IEI H4  H5  H 0 1 N N N N N N 329.086 280.795 256.794 4.483  2.102  0.462  H4  A1IEI 27 
A1IEI H5  H6  H 0 1 N N N N N N 329.672 279.437 255.775 4.926  2.424  -1.232 H5  A1IEI 28 
A1IEI H6  H7  H 0 1 N N N N N N 329.185 282.304 254.794 3.134  0.701  -1.062 H6  A1IEI 29 
A1IEI H7  H8  H 0 1 N N N N N N 328.065 280.922 254.550 4.620  0.034  -1.781 H7  A1IEI 30 
A1IEI H8  H10 H 0 1 N N N N N N 329.648 282.639 252.475 3.758  -2.132 -1.133 H8  A1IEI 31 
A1IEI H9  H11 H 0 1 N N N N N N 328.258 281.510 252.342 3.592  -2.534 0.593  H9  A1IEI 32 
A1IEI H10 H12 H 0 1 N N N N N N 328.321 279.653 250.784 2.038  -0.869 -2.286 H10 A1IEI 33 
A1IEI H11 H13 H 0 1 N N N N N N 329.235 278.769 248.676 -0.345 -0.262 -2.380 H11 A1IEI 34 
A1IEI H12 H14 H 0 1 N N N N N N 330.773 279.702 246.805 -2.442 -0.054 -1.194 H12 A1IEI 35 
A1IEI H13 H15 H 0 1 N N N N N N 333.532 279.927 247.704 -2.882 -1.502 1.191  H13 A1IEI 36 
A1IEI H14 H16 H 0 1 N N N N N N 332.614 281.168 246.786 -2.472 0.176  1.621  H14 A1IEI 37 
A1IEI H15 H17 H 0 1 N N N N N N 332.011 280.792 244.466 -3.936 2.011  0.999  H15 A1IEI 38 
A1IEI H16 H18 H 0 1 N N N N N N 332.560 279.643 242.360 -6.236 2.712  0.468  H16 A1IEI 39 
A1IEI H17 H19 H 0 1 N N N N N N 334.740 276.691 244.543 -7.222 -1.314 -0.554 H17 A1IEI 40 
A1IEI H18 H20 H 0 1 N N N N N N 334.200 277.852 246.646 -4.920 -2.010 -0.025 H18 A1IEI 41 
A1IEI H19 H21 H 0 1 N N N N N N 332.550 281.450 249.000 -0.745 -1.228 1.767  H19 A1IEI 42 
A1IEI H20 H22 H 0 1 N N N N N N 331.616 282.344 251.094 1.638  -1.839 1.849  H20 A1IEI 43 
A1IEI H22 H23 H 0 1 N N N N N N 331.869 280.976 252.819 5.647  -1.681 1.288  H22 A1IEI 44 
A1IEI H21 H24 H 0 1 N N N N N N 331.285 282.334 253.839 6.090  -1.360 -0.406 H21 A1IEI 45 
A1IEI H23 H25 H 0 1 N N N N N N 331.772 279.468 254.818 7.439  0.041  1.118  H23 A1IEI 46 
A1IEI H24 H26 H 0 1 N N N N N N 332.893 280.850 255.061 5.953  0.708  1.836  H24 A1IEI 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 
A1IEI F1  C13 SING N N 1  
A1IEI C12 C13 DOUB Y N 2  
A1IEI C12 C11 SING Y N 3  
A1IEI C13 C14 SING Y N 4  
A1IEI C11 C10 DOUB Y N 5  
A1IEI C14 C15 DOUB Y N 6  
A1IEI C10 C15 SING Y N 7  
A1IEI C10 C9  SING N N 8  
A1IEI C9  N3  SING N N 9  
A1IEI N3  C8  SING N N 10 
A1IEI C8  C7  DOUB Y N 11 
A1IEI C8  C16 SING Y N 12 
A1IEI C7  C6  SING Y N 13 
A1IEI C16 C17 DOUB Y N 14 
A1IEI C6  C5  DOUB Y N 15 
A1IEI C17 C5  SING Y N 16 
A1IEI C5  C4  SING N N 17 
A1IEI C4  N2  SING N N 18 
A1IEI N2  C18 SING N N 19 
A1IEI N2  C3  SING N N 20 
A1IEI C18 C19 SING N N 21 
A1IEI C3  C2  SING N N 22 
A1IEI C19 N1  SING N N 23 
A1IEI C2  N1  SING N N 24 
A1IEI N1  C1  SING N N 25 
A1IEI C1  H2  SING N N 26 
A1IEI C1  H1  SING N N 27 
A1IEI C1  H3  SING N N 28 
A1IEI C2  H4  SING N N 29 
A1IEI C2  H5  SING N N 30 
A1IEI C3  H6  SING N N 31 
A1IEI C3  H7  SING N N 32 
A1IEI C4  H8  SING N N 33 
A1IEI C4  H9  SING N N 34 
A1IEI C6  H10 SING N N 35 
A1IEI C7  H11 SING N N 36 
A1IEI N3  H12 SING N N 37 
A1IEI C9  H13 SING N N 38 
A1IEI C9  H14 SING N N 39 
A1IEI C11 H15 SING N N 40 
A1IEI C12 H16 SING N N 41 
A1IEI C14 H17 SING N N 42 
A1IEI C15 H18 SING N N 43 
A1IEI C16 H19 SING N N 44 
A1IEI C17 H20 SING N N 45 
A1IEI C18 H22 SING N N 46 
A1IEI C18 H21 SING N N 47 
A1IEI C19 H23 SING N N 48 
A1IEI C19 H24 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 
A1IEI InChI            InChI                1.06  "InChI=1S/C19H24FN3/c1-22-10-12-23(13-11-22)15-17-4-8-19(9-5-17)21-14-16-2-6-18(20)7-3-16/h2-9,21H,10-15H2,1H3" 
A1IEI InChIKey         InChI                1.06  CVCLGNBTZXZGAP-UHFFFAOYSA-N                                                                                     
A1IEI SMILES_CANONICAL CACTVS               3.385 "CN1CCN(CC1)Cc2ccc(NCc3ccc(F)cc3)cc2"                                                                           
A1IEI SMILES           CACTVS               3.385 "CN1CCN(CC1)Cc2ccc(NCc3ccc(F)cc3)cc2"                                                                           
A1IEI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CCN(CC1)Cc2ccc(cc2)NCc3ccc(cc3)F"                                                                           
A1IEI SMILES           "OpenEye OEToolkits" 2.0.7 "CN1CCN(CC1)Cc2ccc(cc2)NCc3ccc(cc3)F"                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1IEI 
_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-fluorophenyl)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 
A1IEI "Create component" 2024-06-13 PDBE 
A1IEI "Initial release"  2024-10-02 RCSB 
# 
