data_X9N
# 
_chem_comp.id                                    X9N 
_chem_comp.name                                  "1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]butan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H23 F N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-11-07 
_chem_comp.pdbx_modified_date                    2023-01-13 
_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                        278.365 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     X9N 
_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        8F0W 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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.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 
X9N N1  N1  N 0 1 N N N -13.094 -10.799 -4.133  -4.520 0.275  0.185  N1  X9N 1  
X9N C7  C1  C 0 1 Y N N -9.744  -12.805 -5.729  -0.390 -0.101 0.079  C7  X9N 2  
X9N C8  C2  C 0 1 N N N -11.013 -12.067 -3.856  -2.368 0.124  1.341  C8  X9N 3  
X9N C9  C3  C 0 1 N N N -12.421 -11.869 -3.372  -3.845 -0.273 1.370  C9  X9N 4  
X9N C1  C4  C 0 1 N N N -5.788  -15.677 -7.587  4.761  -0.352 -0.099 C1  X9N 5  
X9N C5  C5  C 0 1 Y N N -7.816  -12.494 -7.119  1.385  1.501  0.116  C5  X9N 6  
X9N C6  C6  C 0 1 Y N N -8.994  -12.018 -6.595  0.049  1.218  0.137  C6  X9N 7  
X9N C4  C7  C 0 1 Y N N -7.368  -13.778 -6.849  2.320  0.463  0.023  C4  X9N 8  
X9N C3  C8  C 0 1 N N N -5.819  -16.841 -9.860  7.195  -0.903 -0.205 C3  X9N 9  
X9N C2  C9  C 0 1 N N N -5.002  -16.100 -8.857  6.175  0.232  -0.105 C2  X9N 10 
X9N F   F1  F 0 1 N N N -9.890  -14.867 -4.520  0.105  -2.425 -0.053 F   X9N 11 
X9N C14 C10 C 0 1 Y N N -9.217  -14.090 -5.406  0.534  -1.144 -0.002 C14 X9N 12 
X9N C15 C11 C 0 1 Y N N -8.073  -14.582 -5.952  1.882  -0.867 -0.030 C15 X9N 13 
X9N C   C12 C 0 1 N N N -6.228  -14.240 -7.675  3.756  0.767  0.000  C   X9N 14 
X9N O   O1  O 0 1 N N N -5.672  -13.477 -8.437  4.133  1.918  0.061  O   X9N 15 
X9N N   N2  N 0 1 N N N -10.992 -12.390 -5.286  -1.751 -0.382 0.107  N   X9N 16 
X9N C13 C13 C 0 1 N N N -11.720 -11.356 -6.052  -2.426 0.166  -1.078 C13 X9N 17 
X9N C12 C14 C 0 1 N N N -13.138 -11.194 -5.528  -3.904 -0.231 -1.049 C12 X9N 18 
X9N C10 C15 C 0 1 N N N -14.428 -10.464 -3.514  -5.959 -0.022 0.214  C10 X9N 19 
X9N C11 C16 C 0 1 N N N -15.483 -11.543 -3.462  -6.665 0.767  -0.890 C11 X9N 20 
X9N H2  H2  H 0 1 N N N -10.551 -12.892 -3.294  -2.282 1.210  1.372  H2  X9N 21 
X9N H3  H3  H 0 1 N N N -10.441 -11.143 -3.687  -1.859 -0.305 2.204  H3  X9N 22 
X9N H4  H4  H 0 1 N N N -12.400 -11.595 -2.307  -4.312 0.125  2.271  H4  X9N 23 
X9N H5  H5  H 0 1 N N N -12.981 -12.808 -3.499  -3.930 -1.360 1.367  H5  X9N 24 
X9N H6  H6  H 0 1 N N N -6.675  -16.319 -7.483  4.594  -0.909 -1.021 H6  X9N 25 
X9N H7  H7  H 0 1 N N N -5.141  -15.801 -6.706  4.647  -1.020 0.755  H7  X9N 26 
X9N H8  H8  H 0 1 N N N -7.225  -11.853 -7.756  1.719  2.527  0.157  H8  X9N 27 
X9N H9  H9  H 0 1 N N N -9.338  -11.028 -6.857  -0.670 2.022  0.199  H9  X9N 28 
X9N H10 H10 H 0 1 N N N -5.191  -17.102 -10.724 8.203  -0.487 -0.209 H10 X9N 29 
X9N H11 H11 H 0 1 N N N -6.215  -17.760 -9.403  7.081  -1.571 0.649  H11 X9N 30 
X9N H12 H12 H 0 1 N N N -6.654  -16.207 -10.192 7.029  -1.461 -1.127 H12 X9N 31 
X9N H13 H13 H 0 1 N N N -4.167  -16.745 -8.547  6.289  0.900  -0.958 H13 X9N 32 
X9N H14 H14 H 0 1 N N N -4.606  -15.193 -9.336  6.341  0.789  0.817  H14 X9N 33 
X9N H15 H15 H 0 1 N N N -7.719  -15.570 -5.698  2.599  -1.672 -0.101 H15 X9N 34 
X9N H16 H16 H 0 1 N N N -11.758 -11.652 -7.111  -2.341 1.253  -1.075 H16 X9N 35 
X9N H17 H17 H 0 1 N N N -11.189 -10.397 -5.958  -1.960 -0.233 -1.979 H17 X9N 36 
X9N H18 H18 H 0 1 N N N -13.659 -10.421 -6.112  -3.989 -1.317 -1.080 H18 X9N 37 
X9N H19 H19 H 0 1 N N N -13.675 -12.149 -5.622  -4.412 0.199  -1.913 H19 X9N 38 
X9N H20 H20 H 0 1 N N N -14.236 -10.146 -2.479  -6.113 -1.089 0.055  H20 X9N 39 
X9N H21 H21 H 0 1 N N N -14.850 -9.623  -4.084  -6.369 0.264  1.183  H21 X9N 40 
X9N H22 H22 H 0 1 N N N -16.391 -11.146 -2.985  -7.732 0.547  -0.868 H22 X9N 41 
X9N H23 H23 H 0 1 N N N -15.720 -11.874 -4.484  -6.510 1.834  -0.731 H23 X9N 42 
X9N H24 H24 H 0 1 N N N -15.106 -12.396 -2.879  -6.255 0.481  -1.859 H24 X9N 43 
# 
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 
X9N C3  C2  SING N N 1  
X9N C2  C1  SING N N 2  
X9N O   C   DOUB N N 3  
X9N C   C1  SING N N 4  
X9N C   C4  SING N N 5  
X9N C5  C4  DOUB Y N 6  
X9N C5  C6  SING Y N 7  
X9N C4  C15 SING Y N 8  
X9N C6  C7  DOUB Y N 9  
X9N C13 C12 SING N N 10 
X9N C13 N   SING N N 11 
X9N C15 C14 DOUB Y N 12 
X9N C7  C14 SING Y N 13 
X9N C7  N   SING N N 14 
X9N C12 N1  SING N N 15 
X9N C14 F   SING N N 16 
X9N N   C8  SING N N 17 
X9N N1  C10 SING N N 18 
X9N N1  C9  SING N N 19 
X9N C8  C9  SING N N 20 
X9N C10 C11 SING N N 21 
X9N C8  H2  SING N N 22 
X9N C8  H3  SING N N 23 
X9N C9  H4  SING N N 24 
X9N C9  H5  SING N N 25 
X9N C1  H6  SING N N 26 
X9N C1  H7  SING N N 27 
X9N C5  H8  SING N N 28 
X9N C6  H9  SING N N 29 
X9N C3  H10 SING N N 30 
X9N C3  H11 SING N N 31 
X9N C3  H12 SING N N 32 
X9N C2  H13 SING N N 33 
X9N C2  H14 SING N N 34 
X9N C15 H15 SING N N 35 
X9N C13 H16 SING N N 36 
X9N C13 H17 SING N N 37 
X9N C12 H18 SING N N 38 
X9N C12 H19 SING N N 39 
X9N C10 H20 SING N N 40 
X9N C10 H21 SING N N 41 
X9N C11 H22 SING N N 42 
X9N C11 H23 SING N N 43 
X9N C11 H24 SING N N 44 
# 
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 
X9N SMILES           ACDLabs              12.01 "CCN1CCN(CC1)c1ccc(cc1F)C(=O)CCC"                                                                         
X9N InChI            InChI                1.06  "InChI=1S/C16H23FN2O/c1-3-5-16(20)13-6-7-15(14(17)12-13)19-10-8-18(4-2)9-11-19/h6-7,12H,3-5,8-11H2,1-2H3" 
X9N InChIKey         InChI                1.06  IYDDEPAMENQFDL-UHFFFAOYSA-N                                                                               
X9N SMILES_CANONICAL CACTVS               3.385 "CCCC(=O)c1ccc(N2CCN(CC)CC2)c(F)c1"                                                                       
X9N SMILES           CACTVS               3.385 "CCCC(=O)c1ccc(N2CCN(CC)CC2)c(F)c1"                                                                       
X9N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCC(=O)c1ccc(c(c1)F)N2CCN(CC2)CC"                                                                       
X9N SMILES           "OpenEye OEToolkits" 2.0.7 "CCCC(=O)c1ccc(c(c1)F)N2CCN(CC2)CC"                                                                       
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
X9N "SYSTEMATIC NAME" ACDLabs              12.01 "1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]butan-1-one"     
X9N "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[4-(4-ethylpiperazin-1-yl)-3-fluoranyl-phenyl]butan-1-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
X9N "Create component" 2022-11-07 RCSB 
X9N "Initial release"  2023-01-18 RCSB 
# 
