data_O0O
# 
_chem_comp.id                                    O0O 
_chem_comp.name                                  "2-chloranyl-~{N}-[[1-[4-[(4-chlorophenyl)amino]piperidin-4-yl]carbonylpiperidin-4-yl]methyl]ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H28 Cl2 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-25 
_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                        427.368 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     O0O 
_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        8ATP 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
O0O C13 C1  C  0 1 Y N N N N N -19.495 -20.956 2.560  3.772  -2.514 -1.490 C13 O0O 1  
O0O C12 C2  C  0 1 Y N N N N N -18.743 -22.035 2.978  3.911  -2.979 -0.194 C12 O0O 2  
O0O C14 C3  C  0 1 Y N N N N N -18.916 -20.014 1.730  3.366  -1.214 -1.718 C14 O0O 3  
O0O C15 C4  C  0 1 N N N N N N -14.603 -18.823 0.919  1.846  3.158  -0.261 C15 O0O 4  
O0O C16 C5  C  0 1 N N N N N N -14.704 -17.405 1.385  2.914  3.843  -1.117 C16 O0O 5  
O0O C11 C6  C  0 1 Y N N N N N -17.422 -22.196 2.646  3.639  -2.145 0.877  C11 O0O 6  
O0O C3  C7  C  0 1 N N N N N N -19.218 -24.190 -1.349 -3.715 0.479  -0.703 C3  O0O 7  
O0O N2  N1  N  0 1 N N N N N N -16.092 -21.293 -1.449 0.335  0.497  0.607  N2  O0O 8  
O0O C4  C8  C  0 1 N N N N N N -18.171 -23.237 -1.910 -2.282 0.057  -0.371 C4  O0O 9  
O0O C5  C9  C  0 1 N N N N N N -18.478 -21.770 -1.587 -1.299 0.932  -1.153 C5  O0O 10 
O0O C8  C10 C  0 1 N N N N N N -15.700 -19.169 -0.110 2.392  1.825  0.258  C8  O0O 11 
O0O C7  C11 C  0 1 N N N N N N -15.302 -20.552 -0.645 1.366  1.174  1.149  C7  O0O 12 
O0O C1  C12 C  0 1 N N N N N N -20.893 -25.290 -2.728 -5.984 -0.254 -0.202 C1  O0O 13 
O0O C17 C13 C  0 1 N N N N N N -15.672 -16.759 -0.770 4.689  2.799  0.160  C17 O0O 14 
O0O C20 C14 C  0 1 N N N N N N -16.779 -23.649 -1.434 -2.034 0.227  1.125  C20 O0O 15 
O0O C19 C15 C  0 1 N N N N N N -15.732 -22.657 -1.887 -0.612 -0.234 1.460  C19 O0O 16 
O0O C18 C16 C  0 1 N N N N N N -15.608 -18.174 -1.284 3.674  2.083  1.054  C18 O0O 17 
O0O O1  O1  O  0 1 N N N N N N -20.211 -26.339 -2.691 -6.398 0.662  -0.880 O1  O0O 18 
O0O C2  C17 C  0 1 N N N N N N -22.148 -25.163 -3.574 -6.953 -1.193 0.470  C2  O0O 19 
O0O N1  N2  N  0 1 N N N N N N -20.473 -24.201 -2.099 -4.657 -0.433 -0.050 N1  O0O 20 
O0O C6  C18 C  0 1 N N N N N N -17.362 -20.859 -2.039 0.133  0.480  -0.848 C6  O0O 21 
O0O O2  O2  O  0 1 N N N N N N -14.222 -21.016 -0.340 1.469  1.259  2.355  O2  O0O 22 
O0O N3  N3  N  0 1 N N N N N N -17.016 -19.165 0.498  2.688  0.943  -0.874 N3  O0O 23 
O0O C9  C19 C  0 1 Y N N N N N -17.565 -20.133 1.367  3.098  -0.373 -0.646 C9  O0O 24 
O0O C10 C20 C  0 1 Y N N N N N -16.834 -21.239 1.824  3.228  -0.846 0.654  C10 O0O 25 
O0O CL2 CL1 CL 0 0 N N N N N N -19.483 -23.228 4.008  4.427  -4.612 0.090  CL2 O0O 26 
O0O N4  N4  N  0 1 N N N N N N -14.656 -16.468 0.256  4.120  4.068  -0.310 N4  O0O 27 
O0O H1  H1  H  0 1 N N N N N N -20.522 -20.849 2.877  3.984  -3.168 -2.323 H1  O0O 28 
O0O H2  H2  H  0 1 N N N N N N -19.503 -19.186 1.361  3.258  -0.851 -2.730 H2  O0O 29 
O0O H3  H3  H  0 1 N N N N N N -14.706 -19.491 1.787  1.590  3.800  0.582  H3  O0O 30 
O0O H4  H4  H  0 1 N N N N N N -13.618 -18.975 0.454  0.956  2.978  -0.865 H4  O0O 31 
O0O H5  H5  H  0 1 N N N N N N -13.866 -17.191 2.065  3.160  3.207  -1.968 H5  O0O 32 
O0O H6  H6  H  0 1 N N N N N N -15.655 -17.271 1.922  2.534  4.799  -1.477 H6  O0O 33 
O0O H7  H7  H  0 1 N N N N N N -16.855 -23.040 3.011  3.749  -2.511 1.887  H7  O0O 34 
O0O H8  H8  H  0 1 N N N N N N -19.437 -23.893 -0.313 -3.886 1.495  -0.347 H8  O0O 35 
O0O H9  H9  H  0 1 N N N N N N -18.800 -25.208 -1.358 -3.864 0.443  -1.783 H9  O0O 36 
O0O H10 H10 H  0 1 N N N N N N -18.186 -23.340 -3.005 -2.138 -0.988 -0.648 H10 O0O 37 
O0O H11 H11 H  0 1 N N N N N N -18.609 -21.663 -0.500 -1.490 0.829  -2.221 H11 O0O 38 
O0O H12 H12 H  0 1 N N N N N N -19.407 -21.478 -2.099 -1.426 1.973  -0.859 H12 O0O 39 
O0O H13 H13 H  0 1 N N N N N N -15.521 -16.072 -1.616 5.598  2.996  0.728  H13 O0O 40 
O0O H14 H14 H  0 1 N N N N N N -16.668 -16.590 -0.334 4.926  2.168  -0.697 H14 O0O 41 
O0O H15 H15 H  0 1 N N N N N N -16.775 -23.698 -0.335 -2.154 1.276  1.397  H15 O0O 42 
O0O H16 H16 H  0 1 N N N N N N -16.537 -24.640 -1.846 -2.750 -0.377 1.684  H16 O0O 43 
O0O H17 H17 H  0 1 N N N N N N -15.663 -22.679 -2.985 -0.522 -1.304 1.274  H17 O0O 44 
O0O H18 H18 H  0 1 N N N N N N -14.760 -22.932 -1.453 -0.397 -0.024 2.508  H18 O0O 45 
O0O H19 H19 H  0 1 N N N N N N -16.446 -18.348 -1.975 3.447  2.707  1.918  H19 O0O 46 
O0O H20 H20 H  0 1 N N N N N N -14.657 -18.325 -1.815 4.091  1.134  1.390  H20 O0O 47 
O0O H21 H21 H  0 1 N N N N N N -21.989 -24.407 -4.357 -6.781 -2.208 0.114  H21 O0O 48 
O0O H22 H22 H  0 1 N N N N N N -22.376 -26.132 -4.042 -6.804 -1.156 1.549  H22 O0O 49 
O0O CL1 CL2 CL 0 0 N Y N N N N -22.964 -24.866 -2.950 -8.641 -0.695 0.079  CL1 O0O 50 
O0O H24 H24 H  0 1 N N N N N N -21.027 -23.369 -2.138 -4.325 -1.166 0.492  H24 O0O 51 
O0O H25 H25 H  0 1 N N N N N N -17.285 -20.893 -3.136 0.839  1.161  -1.323 H25 O0O 52 
O0O H26 H26 H  0 1 N N N N N N -17.580 -19.829 -1.719 0.285  -0.531 -1.227 H26 O0O 53 
O0O H27 H27 H  0 1 N N N N N N -17.057 -18.308 1.012  2.598  1.273  -1.782 H27 O0O 54 
O0O H28 H28 H  0 1 N N N N N N -15.800 -21.350 1.534  3.012  -0.196 1.489  H28 O0O 55 
O0O H23 H23 H  0 1 N N N N N N -13.751 -16.522 -0.166 3.927  4.686  0.463  H23 O0O 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 
O0O C2  C1  SING N N 1  
O0O C1  O1  DOUB N N 2  
O0O C1  N1  SING N N 3  
O0O N1  C3  SING N N 4  
O0O C6  C5  SING N N 5  
O0O C6  N2  SING N N 6  
O0O C4  C5  SING N N 7  
O0O C4  C20 SING N N 8  
O0O C4  C3  SING N N 9  
O0O C19 N2  SING N N 10 
O0O C19 C20 SING N N 11 
O0O N2  C7  SING N N 12 
O0O C18 C17 SING N N 13 
O0O C18 C8  SING N N 14 
O0O C17 N4  SING N N 15 
O0O C7  O2  DOUB N N 16 
O0O C7  C8  SING N N 17 
O0O C8  N3  SING N N 18 
O0O C8  C15 SING N N 19 
O0O N4  C16 SING N N 20 
O0O N3  C9  SING N N 21 
O0O C15 C16 SING N N 22 
O0O C9  C14 DOUB Y N 23 
O0O C9  C10 SING Y N 24 
O0O C14 C13 SING Y N 25 
O0O C10 C11 DOUB Y N 26 
O0O C13 C12 DOUB Y N 27 
O0O C11 C12 SING Y N 28 
O0O C12 CL2 SING N N 29 
O0O C13 H1  SING N N 30 
O0O C14 H2  SING N N 31 
O0O C15 H3  SING N N 32 
O0O C15 H4  SING N N 33 
O0O C16 H5  SING N N 34 
O0O C16 H6  SING N N 35 
O0O C11 H7  SING N N 36 
O0O C3  H8  SING N N 37 
O0O C3  H9  SING N N 38 
O0O C4  H10 SING N N 39 
O0O C5  H11 SING N N 40 
O0O C5  H12 SING N N 41 
O0O C17 H13 SING N N 42 
O0O C17 H14 SING N N 43 
O0O C20 H15 SING N N 44 
O0O C20 H16 SING N N 45 
O0O C19 H17 SING N N 46 
O0O C19 H18 SING N N 47 
O0O C18 H19 SING N N 48 
O0O C18 H20 SING N N 49 
O0O C2  H21 SING N N 50 
O0O C2  H22 SING N N 51 
O0O C2  CL1 SING N N 52 
O0O N1  H24 SING N N 53 
O0O C6  H25 SING N N 54 
O0O C6  H26 SING N N 55 
O0O N3  H27 SING N N 56 
O0O C10 H28 SING N N 57 
O0O N4  H23 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 
O0O InChI            InChI                1.06    "InChI=1S/C20H28Cl2N4O2/c21-13-18(27)24-14-15-5-11-26(12-6-15)19(28)20(7-9-23-10-8-20)25-17-3-1-16(22)2-4-17/h1-4,15,23,25H,5-14H2,(H,24,27)" 
O0O InChIKey         InChI                1.06    ZJJWUWSMGRXJIN-UHFFFAOYSA-N                                                                                                                   
O0O SMILES_CANONICAL CACTVS               3.385   "ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCNCC2)Nc3ccc(Cl)cc3"                                                                                            
O0O SMILES           CACTVS               3.385   "ClCC(=O)NCC1CCN(CC1)C(=O)C2(CCNCC2)Nc3ccc(Cl)cc3"                                                                                            
O0O SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1NC2(CCNCC2)C(=O)N3CCC(CC3)CNC(=O)CCl)Cl"                                                                                            
O0O SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1NC2(CCNCC2)C(=O)N3CCC(CC3)CNC(=O)CCl)Cl"                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           O0O 
_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-[4-[(4-chlorophenyl)amino]piperidin-4-yl]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 
O0O "Create component" 2022-08-31 PDBE 
O0O "Initial release"  2023-09-20 RCSB 
O0O "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            O0O 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C2 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
