data_Z3F
# 
_chem_comp.id                                    Z3F 
_chem_comp.name                                  "(3S)-N-(4-chloro-3-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H24 Cl F N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-03-06 
_chem_comp.pdbx_modified_date                    2023-06-02 
_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                        382.860 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Z3F 
_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        8GD0 
_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 
Z3F C10 C1  C  0 1 N N N -3.341 17.656 -14.981 -1.381 1.009  -0.301 C10 Z3F 1  
Z3F C01 C2  C  0 1 N N N -1.526 13.178 -8.412  8.193  -1.342 1.276  C01 Z3F 2  
Z3F C03 C3  C  0 1 N N N 0.223  13.943 -9.423  6.087  -0.155 1.415  C03 Z3F 3  
Z3F C04 C4  C  0 1 N N N 0.708  14.586 -10.719 5.054  0.621  0.590  C04 Z3F 4  
Z3F C06 C5  C  0 1 N N N -0.123 16.778 -11.371 3.188  -0.424 -0.611 C06 Z3F 5  
Z3F C08 C6  C  0 1 N N N -2.487 17.681 -12.450 0.911  0.140  0.089  C08 Z3F 6  
Z3F C09 C7  C  0 1 N N S -2.209 17.999 -13.941 0.084  1.255  -0.558 C09 Z3F 7  
Z3F C13 C8  C  0 1 Y N N -3.634 17.193 -17.552 -3.293 -0.403 -0.414 C13 Z3F 8  
Z3F C14 C9  C  0 1 Y N N -4.998 17.237 -17.532 -4.218 0.629  -0.339 C14 Z3F 9  
Z3F C15 C10 C  0 1 Y N N -5.717 16.948 -18.702 -5.535 0.354  -0.018 C15 Z3F 10 
Z3F C17 C11 C  0 1 Y N N -5.055 16.628 -19.866 -5.929 -0.952 0.229  C17 Z3F 11 
Z3F C19 C12 C  0 1 Y N N -3.678 16.588 -19.892 -5.008 -1.981 0.155  C19 Z3F 12 
Z3F C20 C13 C  0 1 Y N N -2.959 16.873 -18.732 -3.693 -1.710 -0.171 C20 Z3F 13 
Z3F C21 C14 C  0 1 N N N -1.884 19.423 -14.132 0.489  2.601  0.047  C21 Z3F 14 
Z3F C22 C15 C  0 1 N N N -0.660 19.807 -13.381 1.968  2.868  -0.241 C22 Z3F 15 
Z3F C23 C16 C  0 1 N N N -0.688 19.263 -11.950 2.817  1.771  0.409  C23 Z3F 16 
Z3F C25 C17 C  0 1 N N N -1.465 14.694 -11.566 5.470  -0.999 -1.302 C25 Z3F 17 
Z3F C26 C18 C  0 1 N N N -2.026 14.254 -10.201 6.487  -1.711 -0.402 C26 Z3F 18 
Z3F F16 F1  F  0 1 N N N -7.053 16.983 -18.696 -6.437 1.357  0.055  F16 Z3F 19 
Z3F N02 N1  N  0 1 N N N -1.124 13.396 -9.493  7.092  -0.736 0.515  N02 Z3F 20 
Z3F N05 N2  N  0 1 N N N -0.318 15.299 -11.249 4.518  -0.273 -0.447 N05 Z3F 21 
Z3F N07 N3  N  0 1 N N N -1.095 17.823 -11.875 2.337  0.463  -0.058 N07 Z3F 22 
Z3F N12 N4  N  0 1 N N N -2.857 17.493 -16.361 -1.960 -0.127 -0.738 N12 Z3F 23 
Z3F O11 O1  O  0 1 N N N -4.452 17.578 -14.671 -2.037 1.830  0.303  O11 Z3F 24 
Z3F O24 O2  O  0 1 N N N 0.935  17.181 -11.022 2.757  -1.360 -1.257 O24 Z3F 25 
Z3F CL1 CL1 CL 0 0 N N N -6.023 16.268 -21.347 -7.582 -1.296 0.632  CL1 Z3F 26 
Z3F H1  H1  H  0 1 N N N -0.821 12.519 -7.884  8.959  -1.696 0.587  H1  Z3F 27 
Z3F H2  H2  H  0 1 N N N -1.626 14.124 -7.860  8.623  -0.598 1.946  H2  Z3F 28 
Z3F H3  H3  H  0 1 N N N -2.508 12.687 -8.478  7.813  -2.180 1.859  H3  Z3F 29 
Z3F H4  H4  H  0 1 N N N 0.913  13.127 -9.164  6.575  0.522  2.116  H4  Z3F 30 
Z3F H5  H5  H  0 1 N N N 0.244  14.706 -8.631  5.588  -0.952 1.966  H5  Z3F 31 
Z3F H6  H6  H  0 1 N N N 1.023  13.805 -11.427 4.245  0.957  1.238  H6  Z3F 32 
Z3F H7  H7  H  0 1 N N N 1.556  15.254 -10.508 5.531  1.483  0.123  H7  Z3F 33 
Z3F H8  H8  H  0 1 N N N -3.186 18.403 -12.004 0.660  0.065  1.147  H8  Z3F 34 
Z3F H9  H9  H  0 1 N N N -2.879 16.662 -12.318 0.698  -0.809 -0.405 H9  Z3F 35 
Z3F H10 H10 H  0 1 N N N -1.326 17.411 -14.233 0.268  1.268  -1.632 H10 Z3F 36 
Z3F H11 H11 H  0 1 N N N -5.520 17.492 -16.622 -3.910 1.646  -0.532 H11 Z3F 37 
Z3F H12 H12 H  0 1 N N N -3.159 16.337 -20.805 -5.318 -2.997 0.349  H12 Z3F 38 
Z3F H13 H13 H  0 1 N N N -1.879 16.846 -18.746 -2.974 -2.514 -0.228 H13 Z3F 39 
Z3F H14 H14 H  0 1 N N N -1.720 19.612 -15.203 -0.116 3.394  -0.394 H14 Z3F 40 
Z3F H15 H15 H  0 1 N N N -2.728 20.033 -13.777 0.327  2.578  1.125  H15 Z3F 41 
Z3F H16 H16 H  0 1 N N N 0.221  19.401 -13.901 2.135  2.866  -1.319 H16 Z3F 42 
Z3F H17 H17 H  0 1 N N N -0.592 20.904 -13.345 2.250  3.837  0.169  H17 Z3F 43 
Z3F H18 H18 H  0 1 N N N 0.318  19.365 -11.517 3.861  1.900  0.124  H18 Z3F 44 
Z3F H19 H19 H  0 1 N N N -1.402 19.859 -11.363 2.721  1.829  1.493  H19 Z3F 45 
Z3F H20 H20 H  0 1 N N N -2.152 15.391 -12.068 5.988  -0.294 -1.953 H20 Z3F 46 
Z3F H21 H21 H  0 1 N N N -1.285 13.825 -12.216 4.936  -1.734 -1.904 H21 Z3F 47 
Z3F H22 H22 H  0 1 N N N -2.214 15.150 -9.591  5.982  -2.487 0.174  H22 Z3F 48 
Z3F H23 H23 H  0 1 N N N -2.971 13.716 -10.364 7.264  -2.162 -1.018 H23 Z3F 49 
Z3F H25 H25 H  0 1 N N N -1.872 17.602 -16.496 -1.452 -0.753 -1.278 H25 Z3F 50 
# 
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 
Z3F CL1 C17 SING N N 1  
Z3F C19 C17 DOUB Y N 2  
Z3F C19 C20 SING Y N 3  
Z3F C17 C15 SING Y N 4  
Z3F C20 C13 DOUB Y N 5  
Z3F C15 F16 SING N N 6  
Z3F C15 C14 DOUB Y N 7  
Z3F C13 C14 SING Y N 8  
Z3F C13 N12 SING N N 9  
Z3F N12 C10 SING N N 10 
Z3F C10 O11 DOUB N N 11 
Z3F C10 C09 SING N N 12 
Z3F C21 C09 SING N N 13 
Z3F C21 C22 SING N N 14 
Z3F C09 C08 SING N N 15 
Z3F C22 C23 SING N N 16 
Z3F C08 N07 SING N N 17 
Z3F C23 N07 SING N N 18 
Z3F N07 C06 SING N N 19 
Z3F C25 N05 SING N N 20 
Z3F C25 C26 SING N N 21 
Z3F C06 N05 SING N N 22 
Z3F C06 O24 DOUB N N 23 
Z3F N05 C04 SING N N 24 
Z3F C04 C03 SING N N 25 
Z3F C26 N02 SING N N 26 
Z3F N02 C03 SING N N 27 
Z3F N02 C01 SING N N 28 
Z3F C01 H1  SING N N 29 
Z3F C01 H2  SING N N 30 
Z3F C01 H3  SING N N 31 
Z3F C03 H4  SING N N 32 
Z3F C03 H5  SING N N 33 
Z3F C04 H6  SING N N 34 
Z3F C04 H7  SING N N 35 
Z3F C08 H8  SING N N 36 
Z3F C08 H9  SING N N 37 
Z3F C09 H10 SING N N 38 
Z3F C14 H11 SING N N 39 
Z3F C19 H12 SING N N 40 
Z3F C20 H13 SING N N 41 
Z3F C21 H14 SING N N 42 
Z3F C21 H15 SING N N 43 
Z3F C22 H16 SING N N 44 
Z3F C22 H17 SING N N 45 
Z3F C23 H18 SING N N 46 
Z3F C23 H19 SING N N 47 
Z3F C25 H20 SING N N 48 
Z3F C25 H21 SING N N 49 
Z3F C26 H22 SING N N 50 
Z3F C26 H23 SING N N 51 
Z3F N12 H25 SING N N 52 
# 
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 
Z3F SMILES           ACDLabs              12.01 "O=C(N1CCN(C)CC1)N1CCCC(C1)C(=O)Nc1ccc(Cl)c(F)c1"                                                                                                          
Z3F InChI            InChI                1.06  "InChI=1S/C18H24ClFN4O2/c1-22-7-9-23(10-8-22)18(26)24-6-2-3-13(12-24)17(25)21-14-4-5-15(19)16(20)11-14/h4-5,11,13H,2-3,6-10,12H2,1H3,(H,21,25)/t13-/m0/s1" 
Z3F InChIKey         InChI                1.06  KORUUSLMTDCGIB-ZDUSSCGKSA-N                                                                                                                                
Z3F SMILES_CANONICAL CACTVS               3.385 "CN1CCN(CC1)C(=O)N2CCC[C@@H](C2)C(=O)Nc3ccc(Cl)c(F)c3"                                                                                                     
Z3F SMILES           CACTVS               3.385 "CN1CCN(CC1)C(=O)N2CCC[CH](C2)C(=O)Nc3ccc(Cl)c(F)c3"                                                                                                       
Z3F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CCN(CC1)C(=O)N2CCC[C@@H](C2)C(=O)Nc3ccc(c(c3)F)Cl"                                                                                                     
Z3F SMILES           "OpenEye OEToolkits" 2.0.7 "CN1CCN(CC1)C(=O)N2CCCC(C2)C(=O)Nc3ccc(c(c3)F)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 
Z3F "SYSTEMATIC NAME" ACDLabs              12.01 "(3S)-N-(4-chloro-3-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxamide"                
Z3F "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(3~{S})-~{N}-(4-chloranyl-3-fluoranyl-phenyl)-1-(4-methylpiperazin-1-yl)carbonyl-piperidine-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
Z3F "Create component" 2023-03-06 RCSB 
Z3F "Initial release"  2023-06-07 RCSB 
# 
