data_A1IZK
# 
_chem_comp.id                                    A1IZK 
_chem_comp.name                                  "1-[4-(3-methyl-4-phenyl-phenyl)carbonyl-1,4-diazepan-1-yl]ethanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H24 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-22 
_chem_comp.pdbx_modified_date                    2025-05-16 
_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                        336.427 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IZK 
_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        9I0T 
_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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1IZK C4  C1  C 0 1 N N N N N N -8.420  28.890 -24.781 2.313  0.990  -1.539 C4  A1IZK 1  
A1IZK C14 C2  C 0 1 Y N N N N N -3.414  33.623 -17.977 -6.738 0.810  0.015  C14 A1IZK 2  
A1IZK C5  C3  C 0 1 N N N N N N -9.070  30.229 -24.437 1.788  -0.369 -1.745 C5  A1IZK 3  
A1IZK C6  C4  C 0 1 N N N N N N -10.281 30.394 -22.276 1.406  -1.605 0.337  C6  A1IZK 4  
A1IZK C11 C5  C 0 1 Y N N N N N -5.600  32.529 -19.411 -4.087 0.020  0.126  C11 A1IZK 5  
A1IZK C7  C6  C 0 1 Y N N N N N -9.042  30.933 -21.549 -0.009 -1.187 0.282  C7  A1IZK 6  
A1IZK C8  C7  C 0 1 Y N N N N N -8.829  32.444 -21.464 -1.020 -2.098 0.599  C8  A1IZK 7  
A1IZK C9  C8  C 0 1 Y N N N N N -7.784  32.908 -20.823 -2.339 -1.706 0.548  C9  A1IZK 8  
A1IZK C10 C9  C 0 1 Y N N N N N -6.798  31.953 -20.160 -2.666 -0.401 0.181  C10 A1IZK 9  
A1IZK C12 C10 C 0 1 Y N N N N N -5.736  32.831 -18.132 -5.019 -0.753 -0.566 C12 A1IZK 10 
A1IZK C13 C11 C 0 1 Y N N N N N -4.560  33.415 -17.358 -6.340 -0.356 -0.613 C13 A1IZK 11 
A1IZK N1  N1  N 0 1 N N N N N N -10.363 27.436 -24.230 4.253  0.554  -0.186 N1  A1IZK 12 
A1IZK N2  N2  N 0 1 N N N N N N -10.301 30.056 -23.693 2.247  -1.269 -0.661 N2  A1IZK 13 
A1IZK C3  C12 C 0 1 N N N N N N -9.400  27.820 -25.246 3.850  1.007  -1.486 C3  A1IZK 14 
A1IZK C1  C13 C 0 1 N N N N N N -10.911 25.799 -22.319 3.903  2.874  0.597  C1  A1IZK 15 
A1IZK C15 C14 C 0 1 Y N N N N N -3.257  33.279 -19.456 -5.816 1.586  0.694  C15 A1IZK 16 
A1IZK C16 C15 C 0 1 Y N N N N N -4.274  32.780 -20.128 -4.493 1.197  0.752  C16 A1IZK 17 
A1IZK C17 C16 C 0 1 Y N N N N N -6.990  30.652 -20.218 -1.658 0.509  -0.136 C17 A1IZK 18 
A1IZK C18 C17 C 0 1 N N N N N N -5.997  29.709 -19.554 -2.012 1.919  -0.533 C18 A1IZK 19 
A1IZK C19 C18 C 0 1 Y N N N N N -8.202  30.103 -20.965 -0.338 0.122  -0.080 C19 A1IZK 20 
A1IZK C2  C19 C 0 1 N N N N N N -9.967  26.313 -23.414 4.339  1.449  0.819  C2  A1IZK 21 
A1IZK C20 C20 C 0 1 N N N N N N -11.577 29.551 -24.165 3.588  -1.784 -0.673 C20 A1IZK 22 
A1IZK C21 C21 C 0 1 N N N N N N -11.650 28.041 -23.933 4.580  -0.871 0.090  C21 A1IZK 23 
A1IZK O1  O1  O 0 1 N N N N N N -8.921  25.792 -23.641 4.766  1.107  1.901  O1  A1IZK 24 
A1IZK O2  O2  O 0 1 N N N N N N -11.272 30.261 -21.631 1.813  -2.253 1.282  O2  A1IZK 25 
A1IZK H7  H1  H 0 1 N N N N N N -7.903  28.518 -23.885 1.979  1.628  -2.357 H7  A1IZK 26 
A1IZK H6  H2  H 0 1 N N N N N N -7.687  29.059 -25.584 1.922  1.383  -0.600 H6  A1IZK 27 
A1IZK H14 H3  H 0 1 N N N N N N -2.580  34.040 -17.433 -7.772 1.118  -0.029 H14 A1IZK 28 
A1IZK H9  H4  H 0 1 N N N N N N -8.368  30.820 -23.831 0.698  -0.338 -1.750 H9  A1IZK 29 
A1IZK H8  H5  H 0 1 N N N N N N -9.291  30.767 -25.370 2.140  -0.750 -2.704 H8  A1IZK 30 
A1IZK H10 H6  H 0 1 N N N N N N -9.531  33.122 -21.927 -0.768 -3.109 0.882  H10 A1IZK 31 
A1IZK H11 H7  H 0 1 N N N N N N -7.620  33.974 -20.764 -3.121 -2.410 0.793  H11 A1IZK 32 
A1IZK H12 H8  H 0 1 N N N N N N -6.680  32.664 -17.635 -4.710 -1.665 -1.053 H12 A1IZK 33 
A1IZK H13 H9  H 0 1 N N N N N N -4.664  33.657 -16.311 -7.065 -0.958 -1.142 H13 A1IZK 34 
A1IZK H4  H10 H 0 1 N N N N N N -9.949  28.206 -26.118 4.253  0.341  -2.249 H4  A1IZK 35 
A1IZK H5  H11 H 0 1 N N N N N N -8.828  26.927 -25.539 4.213  2.021  -1.652 H5  A1IZK 36 
A1IZK H2  H12 H 0 1 N N N N N N -10.461 24.924 -21.828 2.827  2.954  0.751  H2  A1IZK 37 
A1IZK H1  H13 H 0 1 N N N N N N -11.076 26.592 -21.575 4.420  3.526  1.302  H1  A1IZK 38 
A1IZK H3  H14 H 0 1 N N N N N N -11.873 25.513 -22.769 4.147  3.175  -0.422 H3  A1IZK 39 
A1IZK H15 H15 H 0 1 N N N N N N -2.312  33.445 -19.951 -6.131 2.498  1.178  H15 A1IZK 40 
A1IZK H16 H16 H 0 1 N N N N N N -4.172  32.550 -21.178 -3.775 1.799  1.290  H16 A1IZK 41 
A1IZK H19 H17 H 0 1 N N N N N N -6.309  29.519 -18.516 -2.050 2.549  0.356  H19 A1IZK 42 
A1IZK H18 H18 H 0 1 N N N N N N -5.967  28.759 -20.108 -1.258 2.304  -1.219 H18 A1IZK 43 
A1IZK H17 H19 H 0 1 N N N N N N -4.997  30.167 -19.558 -2.986 1.924  -1.024 H17 A1IZK 44 
A1IZK H20 H20 H 0 1 N N N N N N -8.371  29.037 -21.015 0.443  0.826  -0.325 H20 A1IZK 45 
A1IZK H21 H21 H 0 1 N N N N N N -11.679 29.761 -25.240 3.592  -2.771 -0.211 H21 A1IZK 46 
A1IZK H22 H22 H 0 1 N N N N N N -12.392 30.045 -23.616 3.921  -1.879 -1.707 H22 A1IZK 47 
A1IZK H24 H23 H 0 1 N N N N N N -11.912 27.845 -22.883 5.597  -1.081 -0.242 H24 A1IZK 48 
A1IZK H23 H24 H 0 1 N N N N N N -12.418 27.607 -24.590 4.500  -1.061 1.160  H23 A1IZK 49 
# 
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 
A1IZK C1  C2  SING N N 1  
A1IZK C10 C11 SING N N 2  
A1IZK C10 C17 DOUB Y N 3  
A1IZK C10 C9  SING Y N 4  
A1IZK C11 C12 DOUB Y N 5  
A1IZK C11 C16 SING Y N 6  
A1IZK C12 C13 SING Y N 7  
A1IZK C13 C14 DOUB Y N 8  
A1IZK C14 C15 SING Y N 9  
A1IZK C15 C16 DOUB Y N 10 
A1IZK C17 C18 SING N N 11 
A1IZK C17 C19 SING Y N 12 
A1IZK C19 C7  DOUB Y N 13 
A1IZK C2  N1  SING N N 14 
A1IZK C2  O1  DOUB N N 15 
A1IZK C20 C21 SING N N 16 
A1IZK C20 N2  SING N N 17 
A1IZK C21 N1  SING N N 18 
A1IZK C3  C4  SING N N 19 
A1IZK C3  N1  SING N N 20 
A1IZK C4  C5  SING N N 21 
A1IZK C5  N2  SING N N 22 
A1IZK C6  C7  SING N N 23 
A1IZK C6  N2  SING N N 24 
A1IZK C6  O2  DOUB N N 25 
A1IZK C7  C8  SING Y N 26 
A1IZK C8  C9  DOUB Y N 27 
A1IZK C4  H7  SING N N 28 
A1IZK C4  H6  SING N N 29 
A1IZK C14 H14 SING N N 30 
A1IZK C5  H9  SING N N 31 
A1IZK C5  H8  SING N N 32 
A1IZK C8  H10 SING N N 33 
A1IZK C9  H11 SING N N 34 
A1IZK C12 H12 SING N N 35 
A1IZK C13 H13 SING N N 36 
A1IZK C3  H4  SING N N 37 
A1IZK C3  H5  SING N N 38 
A1IZK C1  H2  SING N N 39 
A1IZK C1  H1  SING N N 40 
A1IZK C1  H3  SING N N 41 
A1IZK C15 H15 SING N N 42 
A1IZK C16 H16 SING N N 43 
A1IZK C18 H19 SING N N 44 
A1IZK C18 H18 SING N N 45 
A1IZK C18 H17 SING N N 46 
A1IZK C19 H20 SING N N 47 
A1IZK C20 H21 SING N N 48 
A1IZK C20 H22 SING N N 49 
A1IZK C21 H24 SING N N 50 
A1IZK C21 H23 SING N N 51 
# 
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 
A1IZK InChI            InChI                1.06  "InChI=1S/C21H24N2O2/c1-16-15-19(9-10-20(16)18-7-4-3-5-8-18)21(25)23-12-6-11-22(13-14-23)17(2)24/h3-5,7-10,15H,6,11-14H2,1-2H3" 
A1IZK InChIKey         InChI                1.06  FIBAYMYQCFMKFA-UHFFFAOYSA-N                                                                                                     
A1IZK SMILES_CANONICAL CACTVS               3.385 "CC(=O)N1CCCN(CC1)C(=O)c2ccc(c(C)c2)c3ccccc3"                                                                                   
A1IZK SMILES           CACTVS               3.385 "CC(=O)N1CCCN(CC1)C(=O)c2ccc(c(C)c2)c3ccccc3"                                                                                   
A1IZK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1c2ccccc2)C(=O)N3CCCN(CC3)C(=O)C"                                                                                     
A1IZK SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(ccc1c2ccccc2)C(=O)N3CCCN(CC3)C(=O)C"                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1IZK 
_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        "1-[4-(3-methyl-4-phenyl-phenyl)carbonyl-1,4-diazepan-1-yl]ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IZK "Create component" 2025-01-22 PDBE 
A1IZK "Modify PCM"       2025-01-23 PDBE 
A1IZK "Initial release"  2025-05-21 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1IZK 
_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               C1 
_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      ? 
# 
