data_F28
# 
_chem_comp.id                                    F28 
_chem_comp.name                                  "4-[(3~{R},4~{S})-2-oxidanylidene-3,4-diphenyl-azetidin-1-yl]piperidine-1-carbaldehyde" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H22 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-07-18 
_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                        334.412 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     F28 
_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        8PTC 
_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 
F28 C10 C1  C 0 1 N N N N N N -37.350 -18.560 -5.387  -2.387 -0.701 0.730  C10 F28 1  
F28 C11 C2  C 0 1 N N N N N N -35.857 -18.740 -5.608  -3.827 -0.859 0.232  C11 F28 2  
F28 C13 C3  C 0 1 N N N N N N -34.040 -19.793 -4.286  -5.453 0.971  0.216  C13 F28 3  
F28 O14 O1  O 0 1 N N N N N N -33.515 -20.731 -3.703  -5.837 2.046  -0.193 O14 F28 4  
F28 C20 C4  C 0 1 N N N N N N -35.961 -21.072 -4.869  -3.508 1.158  -1.258 C20 F28 5  
F28 C21 C5  C 0 1 N N N N N N -37.460 -20.967 -4.620  -2.072 1.294  -0.743 C21 F28 6  
F28 C22 C6  C 0 1 N N N N N N -40.261 -18.968 -4.454  0.383  0.713  1.119  C22 F28 7  
F28 C24 C7  C 0 1 N N S N N N -41.567 -19.601 -4.930  1.746  0.198  0.725  C24 F28 8  
F28 C25 C8  C 0 1 Y N N N N N -42.267 -20.399 -3.850  2.688  1.287  0.282  C25 F28 9  
F28 C26 C9  C 0 1 Y N N N N N -43.115 -21.446 -4.177  4.015  1.252  0.668  C26 F28 10 
F28 C27 C10 C 0 1 Y N N N N N -43.745 -22.178 -3.186  4.880  2.251  0.262  C27 F28 11 
F28 C28 C11 C 0 1 Y N N N N N -43.535 -21.874 -1.861  4.418  3.285  -0.531 C28 F28 12 
F28 C1  C12 C 0 1 Y N N N N N -41.140 -20.788 -8.386  2.043  -2.767 -1.123 C1  F28 13 
F28 C2  C13 C 0 1 Y N N N N N -40.933 -19.895 -7.344  1.171  -2.052 -0.323 C2  F28 14 
F28 C3  C14 C 0 1 Y N N N N N -40.968 -18.534 -7.618  0.369  -2.714 0.588  C3  F28 15 
F28 C4  C15 C 0 1 Y N N N N N -41.254 -18.078 -8.893  0.438  -4.090 0.699  C4  F28 16 
F28 C5  C16 C 0 1 Y N N N N N -41.456 -18.976 -9.921  1.309  -4.804 -0.102 C5  F28 17 
F28 C6  C17 C 0 1 Y N N N N N -41.392 -20.329 -9.668  2.111  -4.143 -1.014 C6  F28 18 
F28 C7  C18 C 0 1 N N R N N N -40.662 -20.395 -5.941  1.096  -0.552 -0.443 C7  F28 19 
F28 N8  N1  N 0 1 N N N N N N -39.512 -19.767 -5.262  -0.146 0.030  0.080  N8  F28 20 
F28 C9  C19 C 0 1 N N N N N N -38.074 -19.899 -5.524  -1.531 -0.092 -0.382 C9  F28 21 
F28 N12 N2  N 0 1 N N N N N N -35.317 -19.764 -4.698  -4.305 0.443  -0.253 N12 F28 22 
F28 O23 O2  O 0 1 N N N N N N -39.955 -18.132 -3.630  -0.052 1.428  1.996  O23 F28 23 
F28 C29 C20 C 0 1 Y N N N N N -42.676 -20.854 -1.522  3.091  3.320  -0.917 C29 F28 24 
F28 C30 C21 C 0 1 Y N N N N N -42.042 -20.121 -2.509  2.227  2.319  -0.515 C30 F28 25 
F28 H38 H1  H 0 1 N N N N N N -37.745 -17.856 -6.135  -2.373 -0.045 1.601  H38 F28 26 
F28 H39 H2  H 0 1 N N N N N N -37.521 -18.157 -4.378  -1.988 -1.678 1.004  H39 F28 27 
F28 H40 H3  H 0 1 N N N N N N -35.681 -19.052 -6.648  -3.855 -1.585 -0.581 H40 F28 28 
F28 H41 H4  H 0 1 N N N N N N -35.346 -17.784 -5.420  -4.462 -1.200 1.050  H41 F28 29 
F28 H1  H5  H 0 1 N N N N N N -33.431 -18.923 -4.484  -6.031 0.436  0.955  H1  F28 30 
F28 H44 H6  H 0 1 N N N N N N -35.789 -21.428 -5.895  -3.932 2.149  -1.424 H44 F28 31 
F28 H45 H7  H 0 1 N N N N N N -35.525 -21.786 -4.155  -3.509 0.599  -2.194 H45 F28 32 
F28 H47 H8  H 0 1 N N N N N N -37.635 -20.697 -3.568  -1.447 1.737  -1.519 H47 F28 33 
F28 H46 H9  H 0 1 N N N N N N -37.932 -21.938 -4.833  -2.061 1.931  0.141  H46 F28 34 
F28 H48 H10 H 0 1 N N N N N N -42.230 -18.885 -5.438  2.189  -0.462 1.470  H48 F28 35 
F28 H49 H11 H 0 1 N N N N N N -43.285 -21.693 -5.215  4.377  0.444  1.287  H49 F28 36 
F28 H50 H12 H 0 1 N N N N N N -44.404 -22.991 -3.454  5.917  2.224  0.564  H50 F28 37 
F28 H51 H13 H 0 1 N N N N N N -44.043 -22.434 -1.090  5.093  4.066  -0.848 H51 F28 38 
F28 H31 H14 H 0 1 N N N N N N -41.104 -21.850 -8.195  2.666  -2.250 -1.838 H31 F28 39 
F28 H32 H15 H 0 1 N N N N N N -40.770 -17.824 -6.828  -0.311 -2.155 1.214  H32 F28 40 
F28 H33 H16 H 0 1 N N N N N N -41.319 -17.017 -9.084  -0.188 -4.607 1.411  H33 F28 41 
F28 H34 H17 H 0 1 N N N N N N -41.663 -18.620 -10.919 1.363  -5.880 -0.016 H34 F28 42 
F28 H35 H18 H 0 1 N N N N N N -41.539 -21.034 -10.473 2.791  -4.701 -1.639 H35 F28 43 
F28 H36 H19 H 0 1 N N N N N N -40.732 -21.487 -5.826  1.379  -0.185 -1.429 H36 F28 44 
F28 H37 H20 H 0 1 N N N N N N -37.946 -20.236 -6.563  -1.565 -0.735 -1.261 H37 F28 45 
F28 H52 H21 H 0 1 N N N N N N -42.496 -20.625 -0.482  2.730  4.128  -1.536 H52 F28 46 
F28 H53 H22 H 0 1 N N N N N N -41.366 -19.325 -2.234  1.192  2.344  -0.820 H53 F28 47 
# 
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 
F28 C1  C2  DOUB Y N 1  
F28 C1  C6  SING Y N 2  
F28 C2  C3  SING Y N 3  
F28 C2  C7  SING N N 4  
F28 C3  C4  DOUB Y N 5  
F28 C4  C5  SING Y N 6  
F28 C5  C6  DOUB Y N 7  
F28 C7  N8  SING N N 8  
F28 C7  C24 SING N N 9  
F28 N8  C9  SING N N 10 
F28 N8  C22 SING N N 11 
F28 C9  C10 SING N N 12 
F28 C9  C21 SING N N 13 
F28 C10 C11 SING N N 14 
F28 C11 N12 SING N N 15 
F28 N12 C13 SING N N 16 
F28 N12 C20 SING N N 17 
F28 C13 O14 DOUB N N 18 
F28 C20 C21 SING N N 19 
F28 C22 O23 DOUB N N 20 
F28 C22 C24 SING N N 21 
F28 C24 C25 SING N N 22 
F28 C25 C26 DOUB Y N 23 
F28 C25 C30 SING Y N 24 
F28 C26 C27 SING Y N 25 
F28 C27 C28 DOUB Y N 26 
F28 C28 C29 SING Y N 27 
F28 C29 C30 DOUB Y N 28 
F28 C10 H38 SING N N 29 
F28 C10 H39 SING N N 30 
F28 C11 H40 SING N N 31 
F28 C11 H41 SING N N 32 
F28 C13 H1  SING N N 33 
F28 C20 H44 SING N N 34 
F28 C20 H45 SING N N 35 
F28 C21 H47 SING N N 36 
F28 C21 H46 SING N N 37 
F28 C24 H48 SING N N 38 
F28 C26 H49 SING N N 39 
F28 C27 H50 SING N N 40 
F28 C28 H51 SING N N 41 
F28 C1  H31 SING N N 42 
F28 C3  H32 SING N N 43 
F28 C4  H33 SING N N 44 
F28 C5  H34 SING N N 45 
F28 C6  H35 SING N N 46 
F28 C7  H36 SING N N 47 
F28 C9  H37 SING N N 48 
F28 C29 H52 SING N N 49 
F28 C30 H53 SING N N 50 
# 
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 
F28 InChI            InChI                1.06  "InChI=1S/C21H22N2O2/c24-15-22-13-11-18(12-14-22)23-20(17-9-5-2-6-10-17)19(21(23)25)16-7-3-1-4-8-16/h1-10,15,18-20H,11-14H2/t19-,20+/m1/s1" 
F28 InChIKey         InChI                1.06  DIWMCVCOMCANGI-UXHICEINSA-N                                                                                                                 
F28 SMILES_CANONICAL CACTVS               3.385 "O=CN1CCC(CC1)N2[C@H]([C@@H](C2=O)c3ccccc3)c4ccccc4"                                                                                        
F28 SMILES           CACTVS               3.385 "O=CN1CCC(CC1)N2[CH]([CH](C2=O)c3ccccc3)c4ccccc4"                                                                                           
F28 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)[C@@H]2[C@H](N(C2=O)C3CCN(CC3)C=O)c4ccccc4"                                                                                      
F28 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C2C(N(C2=O)C3CCN(CC3)C=O)c4ccccc4"                                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           F28 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "4-[(3~{R},4~{S})-2-oxidanylidene-3,4-diphenyl-azetidin-1-yl]piperidine-1-carbaldehyde" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
F28 "Create component" 2023-07-18 PDBE 
F28 "Initial release"  2024-01-31 RCSB 
F28 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            F28 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_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               C13 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
