data_A1IVK
# 
_chem_comp.id                                    A1IVK 
_chem_comp.name                                  "(2~{R})-4-[(4-bromanyl-2-ethyl-phenyl)methyl]-1-(5-chloranylpyridin-3-yl)carbonyl-~{N}-ethyl-1,4-diazepane-2-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                     2024-11-29 
_chem_comp.pdbx_modified_date                    2024-12-06 
_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                     A1IVK 
_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        9HJH 
_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 
A1IVK C4   C1  C  0 1 Y N N N N N -22.555 -3.699 -31.310 2.897  -1.545 0.086  C4   A1IVK 1  
A1IVK C5   C2  C  0 1 N N N N N N -23.483 -3.492 -30.141 1.744  -2.508 0.207  C5   A1IVK 2  
A1IVK C7   C3  C  0 1 N N N N N N -24.190 -4.364 -27.939 0.613  -1.301 1.941  C7   A1IVK 3  
A1IVK C8   C4  C  0 1 N N N N N N -23.817 -5.035 -26.642 0.086  0.129  1.906  C8   A1IVK 4  
A1IVK C10  C5  C  0 1 N N N N N N -21.959 -3.289 -28.292 -0.687 -2.600 0.355  C10  A1IVK 5  
A1IVK C15  C6  C  0 1 N N N N N N -18.697 -7.943 -27.774 -3.909 -5.333 -1.888 C15  A1IVK 6  
A1IVK C20  C7  C  0 1 Y N N N N N -18.314 -3.557 -25.423 -2.111 2.338  0.741  C20  A1IVK 7  
A1IVK C22  C8  C  0 1 Y N N N N N -16.457 -4.898 -25.478 -3.485 4.146  0.347  C22  A1IVK 8  
A1IVK C28  C9  C  0 1 Y N N N N N -20.846 -4.997 -32.426 4.879  -0.560 0.998  C28  A1IVK 9  
A1IVK C1   C10 C  0 1 N N N N N N -24.910 -1.759 -32.609 0.854  0.095  -1.883 C1   A1IVK 10 
A1IVK C2   C11 C  0 1 N N N N N N -23.453 -1.560 -32.405 2.012  -0.866 -2.155 C2   A1IVK 11 
A1IVK C3   C12 C  0 1 Y N N N N N -22.557 -2.783 -32.373 3.025  -0.760 -1.044 C3   A1IVK 12 
A1IVK N6   N1  N  0 1 N N N N N N -23.033 -4.143 -28.864 0.529  -1.773 0.584  N6   A1IVK 13 
A1IVK C9   C13 C  0 1 N N N N N N -22.929 -4.214 -25.717 -1.358 0.242  2.133  C9   A1IVK 14 
A1IVK C11  C14 C  0 1 N N R N N N -20.961 -3.962 -27.360 -1.898 -2.010 1.112  C11  A1IVK 15 
A1IVK C12  C15 C  0 1 N N N N N N -20.239 -5.084 -28.098 -3.152 -2.616 0.535  C12  A1IVK 16 
A1IVK N13  N2  N  0 1 N N N N N N -20.544 -6.338 -27.773 -3.066 -3.626 -0.353 N13  A1IVK 17 
A1IVK C14  C16 C  0 1 N N N N N N -19.917 -7.478 -28.445 -4.284 -4.215 -0.913 C14  A1IVK 18 
A1IVK O16  O1  O  0 1 N N N N N N -19.433 -4.802 -28.977 -4.239 -2.196 0.871  O16  A1IVK 19 
A1IVK N17  N3  N  0 1 N N N N N N -21.496 -4.295 -26.026 -2.035 -0.580 1.073  N17  A1IVK 20 
A1IVK C18  C17 C  0 1 N N N N N N -20.648 -4.510 -24.987 -2.757 0.013  0.103  C18  A1IVK 21 
A1IVK C19  C18 C  0 1 Y N N N N N -19.167 -4.631 -25.175 -3.037 1.463  0.172  C19  A1IVK 22 
A1IVK N21  N4  N  0 1 Y N N N N N -16.984 -3.676 -25.574 -2.362 3.629  0.808  N21  A1IVK 23 
A1IVK C23  C19 C  0 1 Y N N N N N -17.229 -6.012 -25.228 -4.450 3.346  -0.242 C23  A1IVK 24 
A1IVK CL24 CL1 CL 0 0 N N N N N N -16.483 -7.578 -25.112 -5.912 4.048  -0.863 CL24 A1IVK 25 
A1IVK C25  C20 C  0 1 Y N N N N N -18.596 -5.894 -25.073 -4.236 1.981  -0.332 C25  A1IVK 26 
A1IVK O26  O2  O  0 1 N N N N N N -21.051 -4.570 -23.837 -3.178 -0.643 -0.830 O26  A1IVK 27 
A1IVK C27  C21 C  0 1 Y N N N N N -21.697 -4.796 -31.357 3.822  -1.443 1.108  C27  A1IVK 28 
A1IVK C29  C22 C  0 1 Y N N N N N -20.860 -4.089 -33.463 5.011  0.223  -0.135 C29  A1IVK 29 
A1IVK BR30 BR1 BR 0 0 N N N N N N -19.699 -4.348 -34.943 6.457  1.432  -0.286 BR30 A1IVK 30 
A1IVK C31  C23 C  0 1 Y N N N N N -21.698 -2.992 -33.450 4.082  0.125  -1.155 C31  A1IVK 31 
A1IVK H1   H1  H  0 1 N N N N N N -23.573 -2.410 -29.962 1.585  -3.006 -0.750 H1   A1IVK 32 
A1IVK H2   H2  H  0 1 N N N N N N -24.468 -3.903 -30.407 1.971  -3.252 0.970  H2   A1IVK 33 
A1IVK H3   H3  H  0 1 N N N N N N -24.639 -3.387 -27.707 1.648  -1.314 2.282  H3   A1IVK 34 
A1IVK H4   H4  H  0 1 N N N N N N -24.930 -4.994 -28.454 -0.006 -1.915 2.595  H4   A1IVK 35 
A1IVK H5   H5  H  0 1 N N N N N N -24.746 -5.270 -26.101 0.604  0.709  2.670  H5   A1IVK 36 
A1IVK H6   H6  H  0 1 N N N N N N -23.287 -5.968 -26.882 0.319  0.561  0.932  H6   A1IVK 37 
A1IVK H7   H7  H  0 1 N N N N N N -21.392 -2.862 -29.132 -0.908 -2.625 -0.712 H7   A1IVK 38 
A1IVK H8   H8  H  0 1 N N N N N N -22.445 -2.479 -27.728 -0.503 -3.615 0.707  H8   A1IVK 39 
A1IVK H9   H9  H  0 1 N N N N N N -18.277 -8.797 -28.326 -3.343 -6.101 -1.360 H9   A1IVK 40 
A1IVK H10  H10 H  0 1 N N N N N N -17.960 -7.127 -27.746 -4.816 -5.771 -2.305 H10  A1IVK 41 
A1IVK H11  H11 H  0 1 N N N N N N -18.939 -8.254 -26.747 -3.300 -4.923 -2.694 H11  A1IVK 42 
A1IVK H12  H12 H  0 1 N N N N N N -18.748 -2.571 -25.498 -1.182 1.953  1.133  H12  A1IVK 43 
A1IVK H13  H13 H  0 1 N N N N N N -15.391 -5.018 -25.600 -3.649 5.211  0.419  H13  A1IVK 44 
A1IVK H14  H14 H  0 1 N N N N N N -20.183 -5.849 -32.449 5.602  -0.480 1.797  H14  A1IVK 45 
A1IVK H15  H15 H  0 1 N N N N N N -25.418 -0.783 -32.607 1.233  1.116  -1.834 H15  A1IVK 46 
A1IVK H16  H16 H  0 1 N N N N N N -25.080 -2.259 -33.574 0.122  0.018  -2.687 H16  A1IVK 47 
A1IVK H17  H17 H  0 1 N N N N N N -25.312 -2.383 -31.797 0.382  -0.163 -0.936 H17  A1IVK 48 
A1IVK H18  H18 H  0 1 N N N N N N -23.095 -0.916 -33.221 1.633  -1.887 -2.204 H18  A1IVK 49 
A1IVK H19  H19 H  0 1 N N N N N N -23.327 -1.039 -31.444 2.484  -0.608 -3.103 H19  A1IVK 50 
A1IVK H21  H21 H  0 1 N N N N N N -23.238 -3.161 -25.788 -1.610 -0.145 3.121  H21  A1IVK 51 
A1IVK H22  H22 H  0 1 N N N N N N -23.080 -4.571 -24.688 -1.668 1.284  2.052  H22  A1IVK 52 
A1IVK H23  H23 H  0 1 N N N N N N -20.187 -3.201 -27.180 -1.829 -2.317 2.155  H23  A1IVK 53 
A1IVK H24  H24 H  0 1 N N N N N N -21.217 -6.506 -27.053 -2.197 -3.962 -0.622 H24  A1IVK 54 
A1IVK H25  H25 H  0 1 N N N N N N -19.660 -7.180 -29.472 -4.850 -3.447 -1.441 H25  A1IVK 55 
A1IVK H26  H26 H  0 1 N N N N N N -20.639 -8.308 -28.473 -4.893 -4.625 -0.108 H26  A1IVK 56 
A1IVK H27  H27 H  0 1 N N N N N N -19.207 -6.763 -24.877 -4.975 1.333  -0.779 H27  A1IVK 57 
A1IVK H28  H28 H  0 1 N N N N N N -21.698 -5.503 -30.541 3.719  -2.054 1.993  H28  A1IVK 58 
A1IVK H29  H29 H  0 1 N N N N N N -21.688 -2.295 -34.275 4.185  0.735  -2.040 H29  A1IVK 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 
A1IVK BR30 C29  SING N N 1  
A1IVK C29  C31  DOUB Y N 2  
A1IVK C29  C28  SING Y N 3  
A1IVK C31  C3   SING Y N 4  
A1IVK C1   C2   SING N N 5  
A1IVK C28  C27  DOUB Y N 6  
A1IVK C2   C3   SING N N 7  
A1IVK C3   C4   DOUB Y N 8  
A1IVK C27  C4   SING Y N 9  
A1IVK C4   C5   SING N N 10 
A1IVK C5   N6   SING N N 11 
A1IVK O16  C12  DOUB N N 12 
A1IVK N6   C10  SING N N 13 
A1IVK N6   C7   SING N N 14 
A1IVK C14  C15  SING N N 15 
A1IVK C14  N13  SING N N 16 
A1IVK C10  C11  SING N N 17 
A1IVK C12  N13  SING N N 18 
A1IVK C12  C11  SING N N 19 
A1IVK C7   C8   SING N N 20 
A1IVK C11  N17  SING N N 21 
A1IVK C8   C9   SING N N 22 
A1IVK N17  C9   SING N N 23 
A1IVK N17  C18  SING N N 24 
A1IVK N21  C22  DOUB Y N 25 
A1IVK N21  C20  SING Y N 26 
A1IVK C22  C23  SING Y N 27 
A1IVK C20  C19  DOUB Y N 28 
A1IVK C23  CL24 SING N N 29 
A1IVK C23  C25  DOUB Y N 30 
A1IVK C19  C25  SING Y N 31 
A1IVK C19  C18  SING N N 32 
A1IVK C18  O26  DOUB N N 33 
A1IVK C5   H1   SING N N 34 
A1IVK C5   H2   SING N N 35 
A1IVK C7   H3   SING N N 36 
A1IVK C7   H4   SING N N 37 
A1IVK C8   H5   SING N N 38 
A1IVK C8   H6   SING N N 39 
A1IVK C10  H7   SING N N 40 
A1IVK C10  H8   SING N N 41 
A1IVK C15  H9   SING N N 42 
A1IVK C15  H10  SING N N 43 
A1IVK C15  H11  SING N N 44 
A1IVK C20  H12  SING N N 45 
A1IVK C22  H13  SING N N 46 
A1IVK C28  H14  SING N N 47 
A1IVK C1   H15  SING N N 48 
A1IVK C1   H16  SING N N 49 
A1IVK C1   H17  SING N N 50 
A1IVK C2   H18  SING N N 51 
A1IVK C2   H19  SING N N 52 
A1IVK C9   H21  SING N N 53 
A1IVK C9   H22  SING N N 54 
A1IVK C11  H23  SING N N 55 
A1IVK N13  H24  SING N N 56 
A1IVK C14  H25  SING N N 57 
A1IVK C14  H26  SING N N 58 
A1IVK C25  H27  SING N N 59 
A1IVK C27  H28  SING N N 60 
A1IVK 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 
A1IVK InChI            InChI                1.06  "InChI=1S/C23H28BrClN4O2/c1-3-16-10-19(24)7-6-17(16)14-28-8-5-9-29(21(15-28)22(30)27-4-2)23(31)18-11-20(25)13-26-12-18/h6-7,10-13,21H,3-5,8-9,14-15H2,1-2H3,(H,27,30)/t21-/m1/s1" 
A1IVK InChIKey         InChI                1.06  YIKIBEUOQMFPOE-OAQYLSRUSA-N                                                                                                                                                       
A1IVK SMILES_CANONICAL CACTVS               3.385 "CCNC(=O)[C@H]1CN(CCCN1C(=O)c2cncc(Cl)c2)Cc3ccc(Br)cc3CC"                                                                                                                         
A1IVK SMILES           CACTVS               3.385 "CCNC(=O)[CH]1CN(CCCN1C(=O)c2cncc(Cl)c2)Cc3ccc(Br)cc3CC"                                                                                                                          
A1IVK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1cc(ccc1CN2CCCN([C@H](C2)C(=O)NCC)C(=O)c3cc(cnc3)Cl)Br"                                                                                                                       
A1IVK SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1cc(ccc1CN2CCCN(C(C2)C(=O)NCC)C(=O)c3cc(cnc3)Cl)Br"                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           A1IVK 
_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        "(2~{R})-4-[(4-bromanyl-2-ethyl-phenyl)methyl]-1-(5-chloranylpyridin-3-yl)carbonyl-~{N}-ethyl-1,4-diazepane-2-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 
A1IVK "Create component" 2024-11-29 PDBE 
A1IVK "Initial release"  2024-12-11 RCSB 
# 
