data_O3T
# 
_chem_comp.id                                    O3T 
_chem_comp.name                                  "2-chloranyl-~{N}-[[1-[1-(4-chloranylphenoxy)-4,4-bis(fluoranyl)cyclohexyl]carbonylpiperidin-4-yl]methyl]ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H26 Cl2 F2 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-26 
_chem_comp.pdbx_modified_date                    2023-09-15 
_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                        463.346 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     O3T 
_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        8AV3 
_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.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 
O3T C1  C1  C  0 1 N N N -20.722 -25.193 -2.818 -6.104 -0.207 -0.155 C1  O3T 1  
O3T C2  C2  C  0 1 N N N -22.022 -25.292 -3.595 -6.815 -0.462 -1.459 C2  O3T 2  
O3T C3  C3  C  0 1 N N N -19.293 -23.849 -1.323 -4.123 -0.322 1.259  C3  O3T 3  
O3T C4  C4  C  0 1 N N N -18.116 -23.148 -1.991 -2.647 -0.698 1.117  C4  O3T 4  
O3T C5  C5  C  0 1 N N N -16.918 -23.154 -1.043 -1.955 -0.567 2.476  C5  O3T 5  
O3T C6  C6  C  0 1 N N N -15.776 -22.264 -1.510 -0.485 -0.977 2.338  C6  O3T 6  
O3T C7  C7  C  0 1 N N N -15.834 -19.726 -1.308 1.257  0.523  1.496  C7  O3T 7  
O3T C11 C8  C  0 1 Y N N -17.651 -22.235 2.883  3.084  -2.856 -1.807 C11 O3T 8  
O3T C12 C9  C  0 1 Y N N -18.775 -21.495 2.598  3.571  -3.326 -0.600 C12 O3T 9  
O3T O1  O1  O  0 1 N N N -19.963 -26.180 -2.799 -6.695 0.317  0.766  O1  O3T 10 
O3T N1  N1  N  0 1 N N N -20.457 -24.047 -2.187 -4.813 -0.565 -0.011 N1  O3T 11 
O3T N2  N2  N  0 1 N N N -16.243 -20.904 -1.837 0.130  -0.179 1.268  N2  O3T 12 
O3T O2  O2  O  0 1 N N N -16.302 -18.678 -1.759 1.720  0.578  2.615  O2  O3T 13 
O3T C8  C10 C  0 1 N N N -14.819 -19.632 -0.158 1.941  1.239  0.361  C8  O3T 14 
O3T O3  O3  O  0 1 N N N -15.112 -20.508 0.974  1.881  0.432  -0.817 O3  O3T 15 
O3T C9  C11 C  0 1 Y N N -16.367 -20.771 1.486  2.436  -0.807 -0.745 C9  O3T 16 
O3T C10 C12 C  0 1 Y N N -16.439 -21.872 2.323  2.519  -1.597 -1.882 C10 O3T 17 
O3T CL2 CL1 CL 0 0 N N N -20.289 -21.973 3.300  4.287  -4.905 -0.510 CL2 O3T 18 
O3T C13 C13 C  0 1 Y N N -18.719 -20.386 1.781  3.489  -2.539 0.535  C13 O3T 19 
O3T C14 C14 C  0 1 Y N N -17.505 -20.020 1.219  2.920  -1.281 0.465  C14 O3T 20 
O3T C15 C15 C  0 1 N N N -13.433 -19.961 -0.733 1.238  2.573  0.101  C15 O3T 21 
O3T C16 C16 C  0 1 N N N -12.335 -19.845 0.318  1.933  3.300  -1.051 C16 O3T 22 
O3T C17 C17 C  0 1 N N N -12.373 -18.513 1.005  3.396  3.558  -0.684 C17 O3T 23 
O3T F1  F1  F  0 1 N N N -11.467 -18.522 2.050  4.031  4.223  -1.738 F1  O3T 24 
O3T F2  F2  F  0 1 N N N -11.902 -17.540 0.142  3.455  4.348  0.469  F2  O3T 25 
O3T C18 C18 C  0 1 N N N -13.722 -18.103 1.524  4.099  2.224  -0.424 C18 O3T 26 
O3T C19 C19 C  0 1 N N N -14.783 -18.218 0.436  3.404  1.497  0.728  C19 O3T 27 
O3T C20 C20 C  0 1 N N N -17.268 -20.953 -2.894 -0.508 -0.162 -0.056 C20 O3T 28 
O3T C21 C21 C  0 1 N N N -18.481 -21.726 -2.412 -1.977 0.238  0.109  C21 O3T 29 
O3T H1  H1  H  0 1 N N N -22.045 -24.516 -4.375 -6.306 0.073  -2.261 H1  O3T 30 
O3T H2  H2  H  0 1 N N N -22.096 -26.285 -4.063 -6.809 -1.530 -1.673 H2  O3T 31 
O3T CL1 CL2 CL 0 0 N Y N -22.844 -25.150 -2.925 -8.519 0.117  -1.338 CL1 O3T 32 
O3T H4  H4  H  0 1 N N N -19.606 -23.245 -0.459 -4.579 -0.929 2.042  H4  O3T 33 
O3T H5  H5  H  0 1 N N N -18.952 -24.836 -0.976 -4.206 0.732  1.522  H5  O3T 34 
O3T H6  H6  H  0 1 N N N -17.844 -23.715 -2.893 -2.566 -1.727 0.766  H6  O3T 35 
O3T H7  H7  H  0 1 N N N -17.253 -22.803 -0.056 -2.013 0.467  2.816  H7  O3T 36 
O3T H8  H8  H  0 1 N N N -16.545 -24.185 -0.959 -2.448 -1.217 3.199  H8  O3T 37 
O3T H9  H9  H  0 1 N N N -15.320 -22.710 -2.407 0.036  -0.792 3.277  H9  O3T 38 
O3T H10 H10 H  0 1 N N N -15.024 -22.200 -0.710 -0.423 -2.036 2.088  H10 O3T 39 
O3T H11 H11 H  0 1 N N N -17.714 -23.091 3.538  3.148  -3.472 -2.692 H11 O3T 40 
O3T H12 H12 H  0 1 N N N -21.089 -23.282 -2.312 -4.340 -0.983 -0.747 H12 O3T 41 
O3T H13 H13 H  0 1 N N N -15.550 -22.447 2.538  2.143  -1.229 -2.825 H13 O3T 42 
O3T H14 H14 H  0 1 N N N -19.610 -19.809 1.581  3.870  -2.907 1.476  H14 O3T 43 
O3T H15 H15 H  0 1 N N N -17.444 -19.154 0.576  2.857  -0.667 1.351  H15 O3T 44 
O3T H16 H16 H  0 1 N N N -13.445 -20.990 -1.121 0.196  2.389  -0.161 H16 O3T 45 
O3T H17 H17 H  0 1 N N N -13.214 -19.262 -1.554 1.284  3.189  1.000  H17 O3T 46 
O3T H18 H18 H  0 1 N N N -12.472 -20.638 1.068  1.887  2.685  -1.950 H18 O3T 47 
O3T H19 H19 H  0 1 N N N -11.357 -19.968 -0.171 1.432  4.251  -1.236 H19 O3T 48 
O3T H20 H20 H  0 1 N N N -13.673 -17.060 1.870  4.053  1.609  -1.323 H20 O3T 49 
O3T H21 H21 H  0 1 N N N -13.997 -18.756 2.366  5.141  2.408  -0.163 H21 O3T 50 
O3T H22 H22 H  0 1 N N N -14.555 -17.499 -0.364 3.450  2.113  1.627  H22 O3T 51 
O3T H23 H23 H  0 1 N N N -15.767 -17.986 0.869  3.905  0.547  0.913  H23 O3T 52 
O3T H24 H24 H  0 1 N N N -16.850 -21.449 -3.782 -0.002 0.560  -0.696 H24 O3T 53 
O3T H25 H25 H  0 1 N N N -17.570 -19.928 -3.155 -0.448 -1.155 -0.503 H25 O3T 54 
O3T H26 H26 H  0 1 N N N -18.919 -21.201 -1.550 -2.485 0.162  -0.852 H26 O3T 55 
O3T H27 H27 H  0 1 N N N -19.219 -21.774 -3.226 -2.036 1.265  0.471  H27 O3T 56 
# 
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 
O3T C2  C1  SING N N 1  
O3T C20 C21 SING N N 2  
O3T C20 N2  SING N N 3  
O3T C1  O1  DOUB N N 4  
O3T C1  N1  SING N N 5  
O3T C21 C4  SING N N 6  
O3T N1  C3  SING N N 7  
O3T C4  C3  SING N N 8  
O3T C4  C5  SING N N 9  
O3T N2  C6  SING N N 10 
O3T N2  C7  SING N N 11 
O3T O2  C7  DOUB N N 12 
O3T C6  C5  SING N N 13 
O3T C7  C8  SING N N 14 
O3T C15 C8  SING N N 15 
O3T C15 C16 SING N N 16 
O3T C8  C19 SING N N 17 
O3T C8  O3  SING N N 18 
O3T F2  C17 SING N N 19 
O3T C16 C17 SING N N 20 
O3T C19 C18 SING N N 21 
O3T O3  C9  SING N N 22 
O3T C17 C18 SING N N 23 
O3T C17 F1  SING N N 24 
O3T C14 C9  DOUB Y N 25 
O3T C14 C13 SING Y N 26 
O3T C9  C10 SING Y N 27 
O3T C13 C12 DOUB Y N 28 
O3T C10 C11 DOUB Y N 29 
O3T C12 C11 SING Y N 30 
O3T C12 CL2 SING N N 31 
O3T C2  H1  SING N N 32 
O3T C2  H2  SING N N 33 
O3T C2  CL1 SING N N 34 
O3T C3  H4  SING N N 35 
O3T C3  H5  SING N N 36 
O3T C4  H6  SING N N 37 
O3T C5  H7  SING N N 38 
O3T C5  H8  SING N N 39 
O3T C6  H9  SING N N 40 
O3T C6  H10 SING N N 41 
O3T C11 H11 SING N N 42 
O3T N1  H12 SING N N 43 
O3T C10 H13 SING N N 44 
O3T C13 H14 SING N N 45 
O3T C14 H15 SING N N 46 
O3T C15 H16 SING N N 47 
O3T C15 H17 SING N N 48 
O3T C16 H18 SING N N 49 
O3T C16 H19 SING N N 50 
O3T C18 H20 SING N N 51 
O3T C18 H21 SING N N 52 
O3T C19 H22 SING N N 53 
O3T C19 H23 SING N N 54 
O3T C20 H24 SING N N 55 
O3T C20 H25 SING N N 56 
O3T C21 H26 SING N N 57 
O3T C21 H27 SING N N 58 
# 
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 
O3T InChI            InChI                1.06    "InChI=1S/C21H26Cl2F2N2O3/c22-13-18(28)26-14-15-5-11-27(12-6-15)19(29)20(7-9-21(24,25)10-8-20)30-17-3-1-16(23)2-4-17/h1-4,15H,5-14H2,(H,26,28)" 
O3T InChIKey         InChI                1.06    QAGCXBDXMLEBAL-UHFFFAOYSA-N                                                                                                                     
O3T SMILES_CANONICAL CACTVS               3.385   "FC1(F)CCC(CC1)(Oc2ccc(Cl)cc2)C(=O)N3CCC(CC3)CNC(=O)CCl"                                                                                        
O3T SMILES           CACTVS               3.385   "FC1(F)CCC(CC1)(Oc2ccc(Cl)cc2)C(=O)N3CCC(CC3)CNC(=O)CCl"                                                                                        
O3T SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1OC2(CCC(CC2)(F)F)C(=O)N3CCC(CC3)CNC(=O)CCl)Cl"                                                                                        
O3T SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1OC2(CCC(CC2)(F)F)C(=O)N3CCC(CC3)CNC(=O)CCl)Cl"                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           O3T 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "2-chloranyl-~{N}-[[1-[1-(4-chloranylphenoxy)-4,4-bis(fluoranyl)cyclohexyl]carbonylpiperidin-4-yl]methyl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
O3T "Create component" 2022-08-26 PDBE 
O3T "Initial release"  2023-09-20 RCSB 
# 
