data_9KE
# 
_chem_comp.id                                    9KE 
_chem_comp.name                                  "1-[(4-chlorophenyl)methyl]-4-(3-imidazol-1-ylpropyl)piperazin-2-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H21 Cl N4 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-05-30 
_chem_comp.pdbx_modified_date                    2018-03-23 
_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                        332.828 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9KE 
_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        5O4K 
_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 
9KE C10 C1  C  0 1 Y N N -7.886  22.503 271.813 7.918  -0.312 -0.595 C10 9KE 1  
9KE C13 C2  C  0 1 N N N -6.609  18.636 267.056 0.262  1.552  1.140  C13 9KE 2  
9KE C17 C3  C  0 1 Y N N -11.066 18.392 266.035 -3.459 0.609  -0.943 C17 9KE 3  
9KE C20 C4  C  0 1 Y N N -13.265 18.105 267.732 -5.578 -0.607 0.353  C20 9KE 4  
9KE C22 C5  C  0 1 Y N N -13.002 17.125 266.816 -4.823 -1.322 -0.560 C22 9KE 5  
9KE O01 O1  O  0 1 N N N -9.225  21.291 265.303 -0.658 -0.756 -1.948 O01 9KE 6  
9KE C02 C6  C  0 1 N N N -8.526  20.501 265.868 -0.324 0.022  -1.079 C02 9KE 7  
9KE C03 C7  C  0 1 N N N -7.281  20.897 266.731 0.927  -0.267 -0.297 C03 9KE 8  
9KE N04 N1  N  0 1 N N N -6.830  19.916 267.758 1.378  0.948  0.394  N04 9KE 9  
9KE C05 C8  C  0 1 N N N -5.531  20.394 268.316 2.511  0.658  1.284  C05 9KE 10 
9KE C06 C9  C  0 1 N N N -5.142  19.581 269.570 3.730  0.269  0.446  C06 9KE 11 
9KE C07 C10 C  0 1 N N N -6.255  19.510 270.582 4.910  -0.034 1.372  C07 9KE 12 
9KE N08 N2  N  0 1 Y N N -6.657  20.781 271.078 6.078  -0.406 0.571  N08 9KE 13 
9KE C09 C11 C  0 1 Y N N -7.964  21.157 271.366 7.032  0.444  0.081  C09 9KE 14 
9KE N11 N3  N  0 1 Y N N -6.662  22.916 271.819 7.516  -1.589 -0.520 N11 9KE 15 
9KE C12 C12 C  0 1 Y N N -5.927  21.866 271.375 6.417  -1.654 0.181  C12 9KE 16 
9KE C14 C13 C  0 1 N N N -7.878  18.094 266.558 -0.751 2.113  0.141  C14 9KE 17 
9KE N15 N4  N  0 1 N N N -8.749  19.026 265.830 -1.084 1.099  -0.856 N15 9KE 18 
9KE C16 C14 C  0 1 N N N -9.895  18.562 265.135 -2.304 1.271  -1.649 C16 9KE 19 
9KE C18 C15 C  0 1 Y N N -11.399 19.346 267.026 -4.220 1.327  -0.040 C18 9KE 20 
9KE C19 C16 C  0 1 Y N N -12.468 19.205 267.851 -5.280 0.720  0.608  C19 9KE 21 
9KE CL1 CL1 CL 0 0 N N N -14.647 17.950 268.725 -6.908 -1.370 1.166  CL1 9KE 22 
9KE C23 C17 C  0 1 Y N N -11.897 17.288 265.972 -3.760 -0.715 -1.202 C23 9KE 23 
9KE H1  H1  H  0 1 N N N -8.736  23.101 272.108 8.796  0.048  -1.111 H1  9KE 24 
9KE H2  H2  H  0 1 N N N -6.157  17.915 267.753 -0.216 0.794  1.760  H2  9KE 25 
9KE H3  H3  H  0 1 N N N -5.929  18.802 266.207 0.639  2.356  1.773  H3  9KE 26 
9KE H4  H4  H  0 1 N N N -13.630 16.249 266.745 -5.054 -2.357 -0.759 H4  9KE 27 
9KE H5  H5  H  0 1 N N N -6.440  21.067 266.042 0.722  -1.046 0.438  H5  9KE 28 
9KE H6  H6  H  0 1 N N N -7.523  21.835 267.252 1.707  -0.608 -0.976 H6  9KE 29 
9KE H8  H8  H  0 1 N N N -4.747  20.279 267.554 2.744  1.543  1.875  H8  9KE 30 
9KE H9  H9  H  0 1 N N N -5.624  21.456 268.589 2.249  -0.165 1.949  H9  9KE 31 
9KE H10 H10 H  0 1 N N N -4.882  18.558 269.260 3.497  -0.617 -0.146 H10 9KE 32 
9KE H11 H11 H  0 1 N N N -4.268  20.055 270.040 3.992  1.092  -0.219 H11 9KE 33 
9KE H12 H12 H  0 1 N N N -7.125  19.031 270.109 5.143  0.851  1.964  H12 9KE 34 
9KE H13 H13 H  0 1 N N N -5.915  18.898 271.430 4.648  -0.857 2.037  H13 9KE 35 
9KE H14 H14 H  0 1 N N N -8.853  20.552 271.270 7.067  1.516  0.211  H14 9KE 36 
9KE H15 H15 H  0 1 N N N -4.853  21.901 271.270 5.867  -2.556 0.407  H15 9KE 37 
9KE H16 H16 H  0 1 N N N -8.442  17.716 267.423 -1.656 2.409  0.671  H16 9KE 38 
9KE H17 H17 H  0 1 N N N -7.642  17.259 265.881 -0.323 2.982  -0.359 H17 9KE 39 
9KE H18 H18 H  0 1 N N N -10.153 19.290 264.351 -2.167 0.815  -2.629 H18 9KE 40 
9KE H19 H19 H  0 1 N N N -9.660  17.592 264.672 -2.512 2.334  -1.769 H19 9KE 41 
9KE H20 H20 H  0 1 N N N -10.777 20.223 267.130 -3.988 2.363  0.159  H20 9KE 42 
9KE H21 H21 H  0 1 N N N -12.685 19.957 268.595 -5.875 1.281  1.313  H21 9KE 43 
9KE H22 H22 H  0 1 N N N -11.685 16.521 265.242 -3.164 -1.276 -1.908 H22 9KE 44 
# 
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 
9KE C16 N15 SING N N 1  
9KE C16 C17 SING N N 2  
9KE O01 C02 DOUB N N 3  
9KE N15 C02 SING N N 4  
9KE N15 C14 SING N N 5  
9KE C02 C03 SING N N 6  
9KE C23 C17 DOUB Y N 7  
9KE C23 C22 SING Y N 8  
9KE C17 C18 SING Y N 9  
9KE C14 C13 SING N N 10 
9KE C03 N04 SING N N 11 
9KE C22 C20 DOUB Y N 12 
9KE C18 C19 DOUB Y N 13 
9KE C13 N04 SING N N 14 
9KE C20 C19 SING Y N 15 
9KE C20 CL1 SING N N 16 
9KE N04 C05 SING N N 17 
9KE C05 C06 SING N N 18 
9KE C06 C07 SING N N 19 
9KE C07 N08 SING N N 20 
9KE N08 C09 SING Y N 21 
9KE N08 C12 SING Y N 22 
9KE C09 C10 DOUB Y N 23 
9KE C12 N11 DOUB Y N 24 
9KE C10 N11 SING Y N 25 
9KE C10 H1  SING N N 26 
9KE C13 H2  SING N N 27 
9KE C13 H3  SING N N 28 
9KE C22 H4  SING N N 29 
9KE C03 H5  SING N N 30 
9KE C03 H6  SING N N 31 
9KE C05 H8  SING N N 32 
9KE C05 H9  SING N N 33 
9KE C06 H10 SING N N 34 
9KE C06 H11 SING N N 35 
9KE C07 H12 SING N N 36 
9KE C07 H13 SING N N 37 
9KE C09 H14 SING N N 38 
9KE C12 H15 SING N N 39 
9KE C14 H16 SING N N 40 
9KE C14 H17 SING N N 41 
9KE C16 H18 SING N N 42 
9KE C16 H19 SING N N 43 
9KE C18 H20 SING N N 44 
9KE C19 H21 SING N N 45 
9KE C23 H22 SING N N 46 
# 
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 
9KE InChI            InChI                1.03  "InChI=1S/C17H21ClN4O/c18-16-4-2-15(3-5-16)12-22-11-10-20(13-17(22)23)7-1-8-21-9-6-19-14-21/h2-6,9,14H,1,7-8,10-13H2" 
9KE InChIKey         InChI                1.03  UHJVZFXZSLURRR-UHFFFAOYSA-N                                                                                           
9KE SMILES_CANONICAL CACTVS               3.385 "Clc1ccc(CN2CCN(CCCn3ccnc3)CC2=O)cc1"                                                                                 
9KE SMILES           CACTVS               3.385 "Clc1ccc(CN2CCN(CCCn3ccnc3)CC2=O)cc1"                                                                                 
9KE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CN2CCN(CC2=O)CCCn3ccnc3)Cl"                                                                                 
9KE SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CN2CCN(CC2=O)CCCn3ccnc3)Cl"                                                                                 
# 
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 
9KE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[(4-chlorophenyl)methyl]-4-(3-imidazol-1-ylpropyl)piperazin-2-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 
9KE "Create component" 2017-05-30 RCSB 
9KE "Initial release"  2018-03-28 RCSB 
# 
