data_A1IBS
# 
_chem_comp.id                                    A1IBS 
_chem_comp.name                                  "~{N}-[(2-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                     2024-05-14 
_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                     A1IBS 
_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        9FA9 
_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 
A1IBS C1  C1  C 0 1 N N N N N N 331.143 282.284 254.509 6.871  2.434  -0.126 C1  A1IBS 1  
A1IBS N1  N1  N 0 1 N N N N N N 330.319 282.152 253.299 6.082  1.230  0.168  N1  A1IBS 2  
A1IBS C2  C2  C 0 1 N N N N N N 329.613 280.870 253.407 6.123  0.286  -0.958 C2  A1IBS 3  
A1IBS C3  C3  C 0 1 N N N N N N 328.827 280.606 252.122 5.357  -0.985 -0.582 C3  A1IBS 4  
A1IBS N2  N2  N 0 1 N N N N N N 329.755 280.488 250.991 3.971  -0.636 -0.241 N2  A1IBS 5  
A1IBS C4  C4  C 0 1 N N N N N N 328.932 280.356 249.782 3.182  -1.840 0.053  C4  A1IBS 6  
A1IBS C5  C5  C 0 1 Y N N N N N 329.811 279.985 248.614 1.724  -1.472 0.156  C5  A1IBS 7  
A1IBS C6  C6  C 0 1 Y N N N N N 330.043 278.654 248.322 0.924  -1.503 -0.972 C6  A1IBS 8  
A1IBS C7  C7  C 0 1 Y N N N N N 330.846 278.310 247.253 -0.412 -1.167 -0.881 C7  A1IBS 9  
A1IBS C8  C8  C 0 1 Y N N N N N 331.423 279.304 246.472 -0.952 -0.797 0.344  C8  A1IBS 10 
A1IBS N3  N3  N 0 1 N N N N N N 332.236 278.961 245.389 -2.302 -0.451 0.438  N3  A1IBS 11 
A1IBS C9  C9  C 0 1 N N N N N N 332.843 280.010 244.566 -3.152 -0.484 -0.755 C9  A1IBS 12 
A1IBS C10 C10 C 0 1 Y N N N N N 333.667 279.378 243.474 -4.553 -0.070 -0.386 C10 A1IBS 13 
A1IBS C11 C11 C 0 1 Y N N N N N 333.196 279.360 242.175 -5.526 -1.030 -0.183 C11 A1IBS 14 
A1IBS C12 C12 C 0 1 Y N N N N N 333.951 278.780 241.173 -6.811 -0.651 0.161  C12 A1IBS 15 
A1IBS C13 C13 C 0 1 Y N N N N N 335.178 278.218 241.468 -7.123 0.688  0.303  C13 A1IBS 16 
A1IBS C14 C14 C 0 1 Y N N N N N 335.651 278.235 242.768 -6.151 1.650  0.101  C14 A1IBS 17 
A1IBS C15 C15 C 0 1 Y N N N N N 334.899 278.820 243.771 -4.864 1.272  -0.243 C15 A1IBS 18 
A1IBS F1  F1  F 0 1 N N N N N N 335.361 278.837 245.040 -3.912 2.211  -0.435 F1  A1IBS 19 
A1IBS C16 C16 C 0 1 Y N N N N N 331.187 280.641 246.768 -0.146 -0.767 1.474  C16 A1IBS 20 
A1IBS C17 C17 C 0 1 Y N N N N N 330.378 280.977 247.835 1.189  -1.110 1.378  C17 A1IBS 21 
A1IBS C18 C18 C 0 1 N N N N N N 330.462 281.770 250.883 3.930  0.308  0.884  C18 A1IBS 22 
A1IBS C19 C19 C 0 1 N N N N N N 331.248 282.033 252.168 4.696  1.579  0.509  C19 A1IBS 23 
A1IBS H2  H1  H 0 1 N N N N N N 330.490 282.377 255.389 6.467  2.926  -1.010 H2  A1IBS 24 
A1IBS H1  H2  H 0 1 N N N N N N 331.780 281.394 254.617 6.824  3.115  0.723  H1  A1IBS 25 
A1IBS H3  H3  H 0 1 N N N N N N 331.776 283.180 254.426 7.908  2.153  -0.309 H3  A1IBS 26 
A1IBS H4  H5  H 0 1 N N N N N N 328.919 280.905 254.260 5.661  0.743  -1.833 H4  A1IBS 27 
A1IBS H5  H6  H 0 1 N N N N N N 330.343 280.062 253.562 7.159  0.033  -1.183 H5  A1IBS 28 
A1IBS H6  H7  H 0 1 N N N N N N 328.133 281.440 251.940 5.362  -1.675 -1.426 H6  A1IBS 29 
A1IBS H7  H8  H 0 1 N N N N N N 328.258 279.671 252.227 5.835  -1.457 0.276  H7  A1IBS 30 
A1IBS H8  H10 H 0 1 N N N N N N 328.430 281.312 249.574 3.318  -2.567 -0.747 H8  A1IBS 31 
A1IBS H9  H11 H 0 1 N N N N N N 328.177 279.571 249.936 3.516  -2.271 0.997  H9  A1IBS 32 
A1IBS H10 H12 H 0 1 N N N N N N 329.596 277.882 248.931 1.344  -1.791 -1.924 H10 A1IBS 33 
A1IBS H11 H13 H 0 1 N N N N N N 331.025 277.270 247.024 -1.037 -1.191 -1.762 H11 A1IBS 34 
A1IBS H12 H14 H 0 1 N N N N N N 331.679 278.400 244.777 -2.677 -0.189 1.294  H12 A1IBS 35 
A1IBS H13 H15 H 0 1 N N N N N N 333.489 280.641 245.194 -2.755 0.204  -1.502 H13 A1IBS 36 
A1IBS H14 H16 H 0 1 N N N N N N 332.051 280.628 244.117 -3.167 -1.494 -1.163 H14 A1IBS 37 
A1IBS H15 H17 H 0 1 N N N N N N 332.237 279.799 241.943 -5.284 -2.076 -0.295 H15 A1IBS 38 
A1IBS H16 H18 H 0 1 N N N N N N 333.581 278.766 240.158 -7.571 -1.401 0.319  H16 A1IBS 39 
A1IBS H17 H19 H 0 1 N N N N N N 335.768 277.766 240.684 -8.126 0.983  0.572  H17 A1IBS 40 
A1IBS H18 H20 H 0 1 N N N N N N 336.608 277.791 243.000 -6.395 2.697  0.212  H18 A1IBS 41 
A1IBS H19 H21 H 0 1 N N N N N N 331.636 281.416 246.164 -0.562 -0.480 2.429  H19 A1IBS 42 
A1IBS H20 H22 H 0 1 N N N N N N 330.188 282.016 248.062 1.816  -1.087 2.256  H20 A1IBS 43 
A1IBS H22 H23 H 0 1 N N N N N N 331.156 281.734 250.030 2.894  0.561  1.110  H22 A1IBS 44 
A1IBS H21 H24 H 0 1 N N N N N N 329.732 282.578 250.728 4.392  -0.149 1.760  H21 A1IBS 45 
A1IBS H23 H25 H 0 1 N N N N N N 331.941 281.199 252.350 4.692  2.269  1.352  H23 A1IBS 46 
A1IBS H24 H26 H 0 1 N N N N N N 331.819 282.968 252.063 4.218  2.051  -0.350 H24 A1IBS 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 
A1IBS C12 C13 DOUB Y N 1  
A1IBS C12 C11 SING Y N 2  
A1IBS C13 C14 SING Y N 3  
A1IBS C11 C10 DOUB Y N 4  
A1IBS C14 C15 DOUB Y N 5  
A1IBS C10 C15 SING Y N 6  
A1IBS C10 C9  SING N N 7  
A1IBS C15 F1  SING N N 8  
A1IBS C9  N3  SING N N 9  
A1IBS N3  C8  SING N N 10 
A1IBS C8  C16 DOUB Y N 11 
A1IBS C8  C7  SING Y N 12 
A1IBS C16 C17 SING Y N 13 
A1IBS C7  C6  DOUB Y N 14 
A1IBS C17 C5  DOUB Y N 15 
A1IBS C6  C5  SING Y N 16 
A1IBS C5  C4  SING N N 17 
A1IBS C4  N2  SING N N 18 
A1IBS C18 N2  SING N N 19 
A1IBS C18 C19 SING N N 20 
A1IBS N2  C3  SING N N 21 
A1IBS C3  C2  SING N N 22 
A1IBS C19 N1  SING N N 23 
A1IBS N1  C2  SING N N 24 
A1IBS N1  C1  SING N N 25 
A1IBS C1  H2  SING N N 26 
A1IBS C1  H1  SING N N 27 
A1IBS C1  H3  SING N N 28 
A1IBS C2  H4  SING N N 29 
A1IBS C2  H5  SING N N 30 
A1IBS C3  H6  SING N N 31 
A1IBS C3  H7  SING N N 32 
A1IBS C4  H8  SING N N 33 
A1IBS C4  H9  SING N N 34 
A1IBS C6  H10 SING N N 35 
A1IBS C7  H11 SING N N 36 
A1IBS N3  H12 SING N N 37 
A1IBS C9  H13 SING N N 38 
A1IBS C9  H14 SING N N 39 
A1IBS C11 H15 SING N N 40 
A1IBS C12 H16 SING N N 41 
A1IBS C13 H17 SING N N 42 
A1IBS C14 H18 SING N N 43 
A1IBS C16 H19 SING N N 44 
A1IBS C17 H20 SING N N 45 
A1IBS C18 H22 SING N N 46 
A1IBS C18 H21 SING N N 47 
A1IBS C19 H23 SING N N 48 
A1IBS 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 
A1IBS InChI            InChI                1.06  "InChI=1S/C19H24FN3/c1-22-10-12-23(13-11-22)15-16-6-8-18(9-7-16)21-14-17-4-2-3-5-19(17)20/h2-9,21H,10-15H2,1H3" 
A1IBS InChIKey         InChI                1.06  GFWGMYAJMIQTFM-UHFFFAOYSA-N                                                                                     
A1IBS SMILES_CANONICAL CACTVS               3.385 "CN1CCN(CC1)Cc2ccc(NCc3ccccc3F)cc2"                                                                             
A1IBS SMILES           CACTVS               3.385 "CN1CCN(CC1)Cc2ccc(NCc3ccccc3F)cc2"                                                                             
A1IBS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CCN(CC1)Cc2ccc(cc2)NCc3ccccc3F"                                                                             
A1IBS SMILES           "OpenEye OEToolkits" 2.0.7 "CN1CCN(CC1)Cc2ccc(cc2)NCc3ccccc3F"                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1IBS 
_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}-[(2-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 
A1IBS "Create component" 2024-05-14 PDBE 
A1IBS "Initial release"  2024-10-02 RCSB 
# 
