data_O3F
# 
_chem_comp.id                                    O3F 
_chem_comp.name                                  "2-chloranyl-~{N}-[[7-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonyl-7-azaspiro[3.5]nonan-2-yl]methyl]ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H31 Cl2 N3 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                    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                        468.417 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     O3F 
_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        8AUS 
_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 
O3F C4  C1  C  0 1 N N N N N N 21.097 23.170 -1.979 3.231  -0.668 -0.546 C4  O3F 1  
O3F C14 C2  C  0 1 Y N N N N N 18.733 21.946 3.131  -3.644 -3.177 0.207  C14 O3F 2  
O3F C5  C3  C  0 1 N N N N N N 19.822 22.871 -2.797 2.408  0.575  -0.168 C5  O3F 3  
O3F C6  C4  C  0 1 N N N N N N 19.032 22.783 -1.468 1.161  -0.306 -0.320 C6  O3F 4  
O3F C11 C5  C  0 1 Y N N N N N 17.293 20.028 1.728  -3.330 -0.477 0.727  C11 O3F 5  
O3F C7  C6  C  0 1 N N N N N N 18.956 21.392 -0.842 0.589  -0.313 -1.736 C7  O3F 6  
O3F C8  C7  C  0 1 N N N N N N 17.883 20.552 -1.490 -0.101 1.029  -2.005 C8  O3F 7  
O3F C9  C8  C  0 1 N N N N N N 15.548 20.725 -0.579 -2.357 1.533  -1.204 C9  O3F 8  
O3F C10 C9  C  0 1 N N N N N N 15.545 19.329 0.082  -3.319 1.863  -0.092 C10 O3F 9  
O3F C12 C10 C  0 1 Y N N N N N 18.619 19.794 2.132  -3.589 -0.910 -0.567 C12 O3F 10 
O3F C13 C11 C  0 1 Y N N N N N 19.323 20.733 2.855  -3.746 -2.258 -0.823 C13 O3F 11 
O3F N1  N1  N  0 1 N N N N N N 21.602 25.314 -3.129 5.600  -0.082 -0.379 N1  O3F 12 
O3F N2  N2  N  0 1 N N N N N N 16.573 21.198 -1.316 -1.060 1.293  -0.924 N2  O3F 13 
O3F C3  C12 C  0 1 N N N N N N 22.158 24.124 -2.491 4.517  -0.825 0.269  C3  O3F 14 
O3F N3  N3  N  0 1 N N N N N N 16.703 19.048 0.962  -3.171 0.887  0.990  N3  O3F 15 
O3F O1  O1  O  0 1 N N N N N N 23.255 26.678 -2.382 7.046  -0.686 1.191  O1  O3F 16 
O3F C1  C13 C  0 1 N N N N N N 22.221 26.493 -3.076 6.833  -0.076 0.165  C1  O3F 17 
O3F C2  C14 C  0 1 N N N N N N 21.744 27.594 -4.005 7.947  0.689  -0.502 C2  O3F 18 
O3F O2  O2  O  0 1 N N N N N N 14.548 21.435 -0.511 -2.749 1.482  -2.350 O2  O3F 19 
O3F CL2 CL1 CL 0 0 N N N N N N 19.606 23.157 4.030  -3.840 -4.870 -0.120 CL2 O3F 20 
O3F C15 C15 C  0 1 Y N N N N N 17.430 22.208 2.763  -3.380 -2.748 1.496  C15 O3F 21 
O3F C16 C16 C  0 1 Y N N N N N 16.729 21.278 2.021  -3.223 -1.401 1.758  C16 O3F 22 
O3F C17 C17 C  0 1 N N N N N N 14.305 19.163 0.991  -3.022 3.268  0.442  C17 O3F 23 
O3F C18 C18 C  0 1 N N N N N N 14.126 17.741 1.456  -4.052 3.626  1.516  C18 O3F 24 
O3F O3  O3  O  0 1 N N N N N N 14.035 16.847 0.347  -5.366 3.541  0.960  O3  O3F 25 
O3F C19 C19 C  0 1 N N N N N N 15.206 16.897 -0.464 -5.717 2.239  0.488  C19 O3F 26 
O3F C20 C20 C  0 1 N N N N N N 15.447 18.270 -1.037 -4.754 1.823  -0.627 C20 O3F 27 
O3F C21 C21 C  0 1 N N N N N N 16.569 22.496 -2.016 -0.586 1.291  0.466  C21 O3F 28 
O3F C22 C22 C  0 1 N N N N N N 17.638 23.408 -1.457 0.101  -0.050 0.751  C22 O3F 29 
O3F C23 C23 C  0 1 N N N N N N 20.151 23.640 -0.840 2.059  -1.512 -0.016 C23 O3F 30 
O3F H1  H1  H  0 1 N N N N N N 21.568 22.220 -1.685 3.395  -0.774 -1.619 H1  O3F 31 
O3F H2  H2  H  0 1 N N N N N N 19.505 23.690 -3.460 2.579  0.919  0.852  H2  O3F 32 
O3F H3  H3  H  0 1 N N N N N N 19.858 21.931 -3.367 2.467  1.378  -0.903 H3  O3F 33 
O3F H4  H4  H  0 1 N N N N N N 18.731 21.494 0.230  1.396  -0.458 -2.454 H4  O3F 34 
O3F H5  H5  H  0 1 N N N N N N 19.927 20.890 -0.967 -0.135 -1.122 -1.833 H5  O3F 35 
O3F H6  H6  H  0 1 N N N N N N 17.865 19.557 -1.021 0.644  1.824  -2.035 H6  O3F 36 
O3F H7  H7  H  0 1 N N N N N N 18.099 20.448 -2.563 -0.629 0.984  -2.958 H7  O3F 37 
O3F H8  H8  H  0 1 N N N N N N 19.095 18.861 1.871  -3.673 -0.194 -1.370 H8  O3F 38 
O3F H9  H9  H  0 1 N N N N N N 20.324 20.520 3.200  -3.947 -2.596 -1.829 H9  O3F 39 
O3F H10 H10 H  0 1 N N N N N N 20.733 25.242 -3.619 5.430  0.406  -1.200 H10 O3F 40 
O3F H11 H11 H  0 1 N N N N N N 22.781 23.592 -3.225 4.359  -0.434 1.274  H11 O3F 41 
O3F H12 H12 H  0 1 N N N N N N 22.782 24.441 -1.642 4.784  -1.880 0.327  H12 O3F 42 
O3F H13 H13 H  0 1 N N N N N N 16.404 18.337 1.599  -2.964 1.186  1.889  H13 O3F 43 
O3F H14 H14 H  0 1 N N N N N N 22.533 27.827 -4.735 8.105  0.298  -1.508 H14 O3F 44 
O3F H15 H15 H  0 1 N N N N N N 20.840 27.261 -4.536 7.680  1.744  -0.560 H15 O3F 45 
O3F CL1 CL2 CL 0 0 N Y N N N N 21.520 28.468 -3.429 9.462  0.504  0.458  CL1 O3F 46 
O3F H17 H17 H  0 1 N N N N N N 16.960 23.136 3.054  -3.297 -3.467 2.297  H17 O3F 47 
O3F H18 H18 H  0 1 N N N N N N 15.738 21.515 1.663  -3.021 -1.067 2.765  H18 O3F 48 
O3F H19 H19 H  0 1 N N N N N N 14.422 19.812 1.872  -2.022 3.289  0.875  H19 O3F 49 
O3F H20 H20 H  0 1 N N N N N N 13.410 19.467 0.428  -3.082 3.988  -0.375 H20 O3F 50 
O3F H21 H21 H  0 1 N N N N N N 13.204 17.671 2.051  -3.965 2.930  2.350  H21 O3F 51 
O3F H22 H22 H  0 1 N N N N N N 14.987 17.455 2.079  -3.872 4.641  1.869  H22 O3F 52 
O3F H23 H23 H  0 1 N N N N N N 15.093 16.183 -1.293 -5.651 1.524  1.309  H23 O3F 53 
O3F H24 H24 H  0 1 N N N N N N 16.074 16.613 0.150  -6.736 2.255  0.101  H24 O3F 54 
O3F H25 H25 H  0 1 N N N N N N 16.388 18.261 -1.607 -4.847 2.513  -1.465 H25 O3F 55 
O3F H26 H26 H  0 1 N N N N N N 14.615 18.531 -1.707 -4.993 0.812  -0.957 H26 O3F 56 
O3F H27 H27 H  0 1 N N N N N N 15.586 22.972 -1.889 0.125  2.104  0.610  H27 O3F 57 
O3F H28 H28 H  0 1 N N N N N N 16.760 22.330 -3.086 -1.432 1.418  1.141  H28 O3F 58 
O3F H29 H29 H  0 1 N N N N N N 17.663 24.327 -2.060 -0.638 -0.850 0.730  H29 O3F 59 
O3F H30 H30 H  0 1 N N N N N N 17.376 23.658 -0.418 0.575  -0.015 1.732  H30 O3F 60 
O3F H31 H31 H  0 1 N N N N N N 20.458 23.320 0.167  1.838  -2.386 -0.628 H31 O3F 61 
O3F H32 H32 H  0 1 N N N N N N 19.947 24.721 -0.835 2.134  -1.744 1.046  H32 O3F 62 
# 
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 
O3F C2  C1  SING N N 1  
O3F N1  C1  SING N N 2  
O3F N1  C3  SING N N 3  
O3F C1  O1  DOUB N N 4  
O3F C5  C4  SING N N 5  
O3F C5  C6  SING N N 6  
O3F C3  C4  SING N N 7  
O3F C21 C22 SING N N 8  
O3F C21 N2  SING N N 9  
O3F C4  C23 SING N N 10 
O3F C8  N2  SING N N 11 
O3F C8  C7  SING N N 12 
O3F C6  C22 SING N N 13 
O3F C6  C7  SING N N 14 
O3F C6  C23 SING N N 15 
O3F N2  C9  SING N N 16 
O3F C20 C19 SING N N 17 
O3F C20 C10 SING N N 18 
O3F C9  O2  DOUB N N 19 
O3F C9  C10 SING N N 20 
O3F C19 O3  SING N N 21 
O3F C10 N3  SING N N 22 
O3F C10 C17 SING N N 23 
O3F O3  C18 SING N N 24 
O3F N3  C11 SING N N 25 
O3F C17 C18 SING N N 26 
O3F C11 C16 DOUB Y N 27 
O3F C11 C12 SING Y N 28 
O3F C16 C15 SING Y N 29 
O3F C12 C13 DOUB Y N 30 
O3F C15 C14 DOUB Y N 31 
O3F C13 C14 SING Y N 32 
O3F C14 CL2 SING N N 33 
O3F C4  H1  SING N N 34 
O3F C5  H2  SING N N 35 
O3F C5  H3  SING N N 36 
O3F C7  H4  SING N N 37 
O3F C7  H5  SING N N 38 
O3F C8  H6  SING N N 39 
O3F C8  H7  SING N N 40 
O3F C12 H8  SING N N 41 
O3F C13 H9  SING N N 42 
O3F N1  H10 SING N N 43 
O3F C3  H11 SING N N 44 
O3F C3  H12 SING N N 45 
O3F N3  H13 SING N N 46 
O3F C2  H14 SING N N 47 
O3F C2  H15 SING N N 48 
O3F C2  CL1 SING N N 49 
O3F C15 H17 SING N N 50 
O3F C16 H18 SING N N 51 
O3F C17 H19 SING N N 52 
O3F C17 H20 SING N N 53 
O3F C18 H21 SING N N 54 
O3F C18 H22 SING N N 55 
O3F C19 H23 SING N N 56 
O3F C19 H24 SING N N 57 
O3F C20 H25 SING N N 58 
O3F C20 H26 SING N N 59 
O3F C21 H27 SING N N 60 
O3F C21 H28 SING N N 61 
O3F C22 H29 SING N N 62 
O3F C22 H30 SING N N 63 
O3F C23 H31 SING N N 64 
O3F C23 H32 SING N N 65 
# 
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 
O3F InChI            InChI                1.06    "InChI=1S/C23H31Cl2N3O3/c24-15-20(29)26-16-17-13-22(14-17)5-9-28(10-6-22)21(30)23(7-11-31-12-8-23)27-19-3-1-18(25)2-4-19/h1-4,17,27H,5-16H2,(H,26,29)" 
O3F InChIKey         InChI                1.06    FBJDOMAUJAZZCZ-UHFFFAOYSA-N                                                                                                                            
O3F SMILES_CANONICAL CACTVS               3.385   "ClCC(=O)NCC1CC2(CCN(CC2)C(=O)C3(CCOCC3)Nc4ccc(Cl)cc4)C1"                                                                                              
O3F SMILES           CACTVS               3.385   "ClCC(=O)NCC1CC2(CCN(CC2)C(=O)C3(CCOCC3)Nc4ccc(Cl)cc4)C1"                                                                                              
O3F SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1NC2(CCOCC2)C(=O)N3CCC4(CC3)CC(C4)CNC(=O)CCl)Cl"                                                                                              
O3F SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(ccc1NC2(CCOCC2)C(=O)N3CCC4(CC3)CC(C4)CNC(=O)CCl)Cl"                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           O3F 
_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}-[[7-[4-[(4-chlorophenyl)amino]oxan-4-yl]carbonyl-7-azaspiro[3.5]nonan-2-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 
O3F "Create component" 2022-08-26 PDBE 
O3F "Initial release"  2023-09-20 RCSB 
O3F "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            O3F 
_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      ? 
# 
