data_A1ITJ
# 
_chem_comp.id                                    A1ITJ 
_chem_comp.name                                  "(5~{R})-4-[(4-bromanyl-2-ethyl-phenyl)methyl]-1-(5-chloranylpyridin-3-yl)carbonyl-~{N}-ethyl-1,4-diazepane-5-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H28 Br Cl N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-07 
_chem_comp.pdbx_modified_date                    2025-02-28 
_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                        507.851 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ITJ 
_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        9HAJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1ITJ C4   C1  C  0 1 Y N N N N N -22.767 -4.140 -31.085 -2.062 -0.693 0.401  C4   A1ITJ 1  
A1ITJ C5   C2  C  0 1 N N N N N N -23.630 -3.889 -29.876 -0.982 -1.736 0.537  C5   A1ITJ 2  
A1ITJ C7   C3  C  0 1 N N N N N N -21.868 -4.178 -28.138 0.767  -0.118 0.142  C7   A1ITJ 3  
A1ITJ C8   C4  C  0 1 N N N N N N -21.159 -5.179 -27.252 1.330  0.706  -0.935 C8   A1ITJ 4  
A1ITJ C10  C5  C  0 1 N N N N N N -22.909 -4.814 -25.449 1.917  -1.271 -2.402 C10  A1ITJ 5  
A1ITJ C13  C6  C  0 1 Y N N N N N -19.142 -5.069 -25.100 4.096  1.402  -0.863 C13  A1ITJ 6  
A1ITJ C17  C7  C  0 1 Y N N N N N -17.263 -6.494 -25.412 4.003  2.905  0.993  C17  A1ITJ 7  
A1ITJ C21  C8  C  0 1 N N R N N N -24.278 -4.679 -27.628 1.200  -2.365 -0.233 C21  A1ITJ 8  
A1ITJ C22  C9  C  0 1 N N N N N N -25.556 -5.288 -28.187 0.615  -3.652 0.291  C22  A1ITJ 9  
A1ITJ C24  C10 C  0 1 N N N N N N -28.016 -5.136 -28.156 0.569  -5.481 1.900  C24  A1ITJ 10 
A1ITJ C28  C11 C  0 1 Y N N N N N -21.219 -5.609 -32.237 -3.200 1.235  1.247  C28  A1ITJ 11 
A1ITJ C1   C12 C  0 1 N N N N N N -22.643 -0.799 -31.547 -3.510 -3.036 -1.320 C1   A1ITJ 12 
A1ITJ C2   C13 C  0 1 N N N N N N -23.453 -1.924 -32.117 -2.750 -1.779 -1.747 C2   A1ITJ 13 
A1ITJ C3   C14 C  0 1 Y N N N N N -22.681 -3.221 -32.141 -2.908 -0.714 -0.692 C3   A1ITJ 14 
A1ITJ N6   N1  N  0 1 N N N N N N -23.208 -4.635 -28.635 0.162  -1.370 -0.309 N6   A1ITJ 15 
A1ITJ N9   N2  N  0 1 N N N N N N -21.502 -4.958 -25.843 2.356  -0.136 -1.638 N9   A1ITJ 16 
A1ITJ C11  C15 C  0 1 N N N N N N -23.876 -5.488 -26.406 1.811  -2.612 -1.634 C11  A1ITJ 17 
A1ITJ C12  C16 C  0 1 N N N N N N -20.597 -4.822 -24.864 3.666  0.167  -1.553 C12  A1ITJ 18 
A1ITJ C14  C17 C  0 1 Y N N N N N -18.251 -4.005 -25.177 5.036  2.252  -1.448 C14  A1ITJ 19 
A1ITJ N15  N3  N  0 1 Y N N N N N -16.932 -4.148 -25.373 5.419  3.351  -0.834 N15  A1ITJ 20 
A1ITJ C16  C18 C  0 1 Y N N N N N -16.465 -5.391 -25.484 4.938  3.694  0.347  C16  A1ITJ 21 
A1ITJ CL18 CL1 CL 0 0 N N N N N N -16.589 -8.086 -25.567 3.378  3.377  2.543  CL18 A1ITJ 22 
A1ITJ C19  C19 C  0 1 Y N N N N N -18.623 -6.353 -25.217 3.563  1.740  0.387  C19  A1ITJ 23 
A1ITJ O20  O1  O  0 1 N N N N N N -20.916 -4.538 -23.728 4.495  -0.574 -2.045 O20  A1ITJ 24 
A1ITJ N23  N4  N  0 1 N N N N N N -26.675 -4.603 -27.930 1.137  -4.231 1.391  N23  A1ITJ 25 
A1ITJ C25  C20 C  0 1 N N N N N N -28.481 -5.901 -26.956 1.339  -5.921 3.147  C25  A1ITJ 26 
A1ITJ O26  O2  O  0 1 N N N N N N -25.517 -6.368 -28.774 -0.324 -4.166 -0.277 O26  A1ITJ 27 
A1ITJ C27  C21 C  0 1 Y N N N N N -22.031 -5.325 -31.153 -2.210 0.280  1.372  C27  A1ITJ 28 
A1ITJ C29  C22 C  0 1 Y N N N N N -21.144 -4.699 -33.268 -4.044 1.218  0.151  C29  A1ITJ 29 
A1ITJ BR30 BR1 BR 0 0 N N N N N N -20.024 -5.086 -34.761 -5.399 2.526  -0.020 BR30 A1ITJ 30 
A1ITJ C31  C23 C  0 1 Y N N N N N -21.860 -3.512 -33.236 -3.899 0.242  -0.818 C31  A1ITJ 31 
A1ITJ H1   H1  H  0 1 N N N N N N -23.604 -2.812 -29.654 -0.661 -1.793 1.577  H1   A1ITJ 32 
A1ITJ H2   H2  H  0 1 N N N N N N -24.660 -4.188 -30.122 -1.371 -2.705 0.223  H2   A1ITJ 33 
A1ITJ H3   H3  H  0 1 N N N N N N -21.228 -3.975 -29.009 1.562  -0.353 0.849  H3   A1ITJ 34 
A1ITJ H4   H4  H  0 1 N N N N N N -22.011 -3.251 -27.564 0.006  0.465  0.661  H4   A1ITJ 35 
A1ITJ H5   H5  H  0 1 N N N N N N -21.462 -6.196 -27.542 0.544  0.994  -1.633 H5   A1ITJ 36 
A1ITJ H6   H6  H  0 1 N N N N N N -20.072 -5.069 -27.381 1.802  1.595  -0.516 H6   A1ITJ 37 
A1ITJ H7   H7  H  0 1 N N N N N N -23.151 -3.742 -25.407 0.937  -1.040 -2.819 H7   A1ITJ 38 
A1ITJ H8   H8  H  0 1 N N N N N N -23.039 -5.259 -24.451 2.611  -1.411 -3.230 H8   A1ITJ 39 
A1ITJ H9   H9  H  0 1 N N N N N N -24.501 -3.652 -27.302 1.981  -2.021 0.446  H9   A1ITJ 40 
A1ITJ H10  H10 H  0 1 N N N N N N -28.710 -4.304 -28.347 -0.479 -5.326 2.156  H10  A1ITJ 41 
A1ITJ H11  H11 H  0 1 N N N N N N -27.998 -5.806 -29.028 0.646  -6.253 1.134  H11  A1ITJ 42 
A1ITJ H12  H12 H  0 1 N N N N N N -20.654 -6.529 -32.274 -3.316 1.995  2.006  H12  A1ITJ 43 
A1ITJ H13  H13 H  0 1 N N N N N N -23.243 0.123  -31.549 -4.567 -2.799 -1.199 H13  A1ITJ 44 
A1ITJ H14  H14 H  0 1 N N N N N N -22.351 -1.044 -30.515 -3.396 -3.806 -2.083 H14  A1ITJ 45 
A1ITJ H15  H15 H  0 1 N N N N N N -21.741 -0.651 -32.158 -3.108 -3.400 -0.374 H15  A1ITJ 46 
A1ITJ H16  H16 H  0 1 N N N N N N -23.745 -1.666 -33.145 -1.693 -2.016 -1.868 H16  A1ITJ 47 
A1ITJ H17  H17 H  0 1 N N N N N N -24.355 -2.059 -31.502 -3.151 -1.415 -2.693 H17  A1ITJ 48 
A1ITJ H19  H19 H  0 1 N N N N N N -24.792 -5.728 -25.845 1.174  -3.299 -2.191 H19  A1ITJ 49 
A1ITJ H20  H20 H  0 1 N N N N N N -23.407 -6.419 -26.758 2.804  -3.047 -1.525 H20  A1ITJ 50 
A1ITJ H21  H21 H  0 1 N N N N N N -18.644 -3.004 -25.073 5.452  2.005  -2.413 H21  A1ITJ 51 
A1ITJ H22  H22 H  0 1 N N N N N N -15.405 -5.531 -25.638 5.283  4.603  0.817  H22  A1ITJ 52 
A1ITJ H23  H23 H  0 1 N N N N N N -19.267 -7.218 -25.157 2.834  1.106  0.868  H23  A1ITJ 53 
A1ITJ H24  H24 H  0 1 N N N N N N -26.589 -3.677 -27.564 1.889  -3.819 1.845  H24  A1ITJ 54 
A1ITJ H25  H25 H  0 1 N N N N N N -29.491 -6.296 -27.141 1.262  -5.149 3.912  H25  A1ITJ 55 
A1ITJ H26  H26 H  0 1 N N N N N N -27.791 -6.736 -26.763 0.916  -6.852 3.525  H26  A1ITJ 56 
A1ITJ H27  H27 H  0 1 N N N N N N -28.503 -5.234 -26.082 2.387  -6.076 2.891  H27  A1ITJ 57 
A1ITJ H28  H28 H  0 1 N N N N N N -22.097 -6.035 -30.342 -1.552 0.293  2.228  H28  A1ITJ 58 
A1ITJ H29  H29 H  0 1 N N N N N N -21.784 -2.813 -34.056 -4.557 0.228  -1.674 H29  A1ITJ 59 
# 
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 
A1ITJ BR30 C29 SING N N 1  
A1ITJ C29  C31 DOUB Y N 2  
A1ITJ C29  C28 SING Y N 3  
A1ITJ C31  C3  SING Y N 4  
A1ITJ C28  C27 DOUB Y N 5  
A1ITJ C3   C2  SING N N 6  
A1ITJ C3   C4  DOUB Y N 7  
A1ITJ C2   C1  SING N N 8  
A1ITJ C27  C4  SING Y N 9  
A1ITJ C4   C5  SING N N 10 
A1ITJ C5   N6  SING N N 11 
A1ITJ O26  C22 DOUB N N 12 
A1ITJ N6   C7  SING N N 13 
A1ITJ N6   C21 SING N N 14 
A1ITJ C22  N23 SING N N 15 
A1ITJ C22  C21 SING N N 16 
A1ITJ C24  N23 SING N N 17 
A1ITJ C24  C25 SING N N 18 
A1ITJ C7   C8  SING N N 19 
A1ITJ C21  C11 SING N N 20 
A1ITJ C8   N9  SING N N 21 
A1ITJ C11  C10 SING N N 22 
A1ITJ N9   C10 SING N N 23 
A1ITJ N9   C12 SING N N 24 
A1ITJ CL18 C17 SING N N 25 
A1ITJ C16  C17 DOUB Y N 26 
A1ITJ C16  N15 SING Y N 27 
A1ITJ C17  C19 SING Y N 28 
A1ITJ N15  C14 DOUB Y N 29 
A1ITJ C19  C13 DOUB Y N 30 
A1ITJ C14  C13 SING Y N 31 
A1ITJ C13  C12 SING N N 32 
A1ITJ C12  O20 DOUB N N 33 
A1ITJ C5   H1  SING N N 34 
A1ITJ C5   H2  SING N N 35 
A1ITJ C7   H3  SING N N 36 
A1ITJ C7   H4  SING N N 37 
A1ITJ C8   H5  SING N N 38 
A1ITJ C8   H6  SING N N 39 
A1ITJ C10  H7  SING N N 40 
A1ITJ C10  H8  SING N N 41 
A1ITJ C21  H9  SING N N 42 
A1ITJ C24  H10 SING N N 43 
A1ITJ C24  H11 SING N N 44 
A1ITJ C28  H12 SING N N 45 
A1ITJ C1   H13 SING N N 46 
A1ITJ C1   H14 SING N N 47 
A1ITJ C1   H15 SING N N 48 
A1ITJ C2   H16 SING N N 49 
A1ITJ C2   H17 SING N N 50 
A1ITJ C11  H19 SING N N 51 
A1ITJ C11  H20 SING N N 52 
A1ITJ C14  H21 SING N N 53 
A1ITJ C16  H22 SING N N 54 
A1ITJ C19  H23 SING N N 55 
A1ITJ N23  H24 SING N N 56 
A1ITJ C25  H25 SING N N 57 
A1ITJ C25  H26 SING N N 58 
A1ITJ C25  H27 SING N N 59 
A1ITJ C27  H28 SING N N 60 
A1ITJ C31  H29 SING N N 61 
# 
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 
A1ITJ InChI            InChI                1.06  "InChI=1S/C23H28BrClN4O2/c1-3-16-11-19(24)6-5-17(16)15-29-10-9-28(8-7-21(29)22(30)27-4-2)23(31)18-12-20(25)14-26-13-18/h5-6,11-14,21H,3-4,7-10,15H2,1-2H3,(H,27,30)/t21-/m1/s1" 
A1ITJ InChIKey         InChI                1.06  LNSKXOLGTQJMBP-OAQYLSRUSA-N                                                                                                                                                     
A1ITJ SMILES_CANONICAL CACTVS               3.385 "CCNC(=O)[C@H]1CCN(CCN1Cc2ccc(Br)cc2CC)C(=O)c3cncc(Cl)c3"                                                                                                                       
A1ITJ SMILES           CACTVS               3.385 "CCNC(=O)[CH]1CCN(CCN1Cc2ccc(Br)cc2CC)C(=O)c3cncc(Cl)c3"                                                                                                                        
A1ITJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1cc(ccc1CN2CCN(CC[C@@H]2C(=O)NCC)C(=O)c3cc(cnc3)Cl)Br"                                                                                                                      
A1ITJ SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1cc(ccc1CN2CCN(CCC2C(=O)NCC)C(=O)c3cc(cnc3)Cl)Br"                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1ITJ 
_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        "(5~{R})-4-[(4-bromanyl-2-ethyl-phenyl)methyl]-1-(5-chloranylpyridin-3-yl)carbonyl-~{N}-ethyl-1,4-diazepane-5-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ITJ "Create component" 2024-11-07 PDBE 
A1ITJ "Initial release"  2025-03-05 RCSB 
# 
