data_A1JH5
# 
_chem_comp.id                                    A1JH5 
_chem_comp.name                                  "1-[4-[[(2~{E})-2-(4-chloranylcyclohexa-2,4-dien-1-ylidene)-1,3-dihydroimidazol-4-yl]carbonyl]piperazin-1-yl]-2,2-dimethyl-propan-1-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H25 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                     2025-06-25 
_chem_comp.pdbx_modified_date                    2025-12-19 
_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                        376.880 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JH5 
_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        9RPO 
_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 
A1JH5 C1  C1  C  0 1 N N N N N N -6.926  23.152 -11.206 6.134  1.081  0.020  C1  A1JH5 1  
A1JH5 C2  C2  C  0 1 N N N N N N -6.695  24.655 -11.403 7.131  2.000  -0.688 C2  A1JH5 2  
A1JH5 C3  C3  C  0 1 N N N N N N -6.555  22.405 -12.492 6.290  1.230  1.535  C3  A1JH5 3  
A1JH5 C7  C4  C  0 1 N N N N N N -10.699 24.402 -13.009 1.703  -0.248 -0.932 C7  A1JH5 4  
A1JH5 C8  C5  C  0 1 N N N N N N -9.496  23.475 -12.957 2.319  1.041  -0.373 C8  A1JH5 5  
A1JH5 C9  C6  C  0 1 N N N N N N -13.018 23.500 -13.416 0.859  -2.037 0.509  C9  A1JH5 6  
A1JH5 C10 C7  C  0 1 N N N N N N -13.032 23.990 -14.824 -0.481 -1.812 -0.040 C10 A1JH5 7  
A1JH5 C11 C8  C  0 1 N N N N N N -13.491 23.512 -16.024 -0.991 -2.387 -1.150 C11 A1JH5 8  
A1JH5 C12 C9  C  0 1 N N N N N N -12.860 25.519 -16.427 -2.560 -1.045 -0.321 C12 A1JH5 9  
A1JH5 C13 C10 C  0 1 N N N N N N -12.542 26.784 -17.116 -3.745 -0.367 -0.154 C13 A1JH5 10 
A1JH5 C14 C11 C  0 1 N N N N N N -13.051 27.032 -18.388 -4.811 -0.531 -1.058 C14 A1JH5 11 
A1JH5 C15 C12 C  0 1 N N N N N N -12.749 28.202 -19.060 -5.975 0.137  -0.890 C15 A1JH5 12 
A1JH5 C16 C13 C  0 1 N N N N N N -11.912 29.120 -18.469 -6.210 1.029  0.176  C16 A1JH5 13 
A1JH5 CL  CL1 CL 0 0 N N N N N N -11.534 30.603 -19.314 -7.748 1.827  0.281  CL  A1JH5 14 
A1JH5 C17 C14 C  0 1 N N N N N N -11.398 28.910 -17.205 -5.285 1.280  1.109  C17 A1JH5 15 
A1JH5 C18 C15 C  0 1 N N N N N N -11.703 27.734 -16.538 -3.948 0.577  1.014  C18 A1JH5 16 
A1JH5 N2  N1  N  0 1 N N N N N N -13.365 24.443 -17.017 -2.265 -1.926 -1.334 N2  A1JH5 17 
A1JH5 N3  N2  N  0 1 N N N N N N -12.672 25.299 -15.086 -1.459 -0.969 0.497  N3  A1JH5 18 
A1JH5 O1  O1  O  0 1 N N N N N N -14.012 22.926 -12.999 1.026  -2.865 1.386  O1  A1JH5 19 
A1JH5 N1  N3  N  0 1 N N N N N N -11.917 23.658 -12.657 1.906  -1.328 0.044  N1  A1JH5 20 
A1JH5 C6  C16 C  0 1 N N N N N N -11.824 23.029 -11.330 3.271  -1.620 0.503  C6  A1JH5 21 
A1JH5 C5  C17 C  0 1 N N N N N N -10.631 22.093 -11.287 3.887  -0.332 1.062  C5  A1JH5 22 
A1JH5 N   N4  N  0 1 N N N N N N -9.405  22.828 -11.636 3.684  0.748  0.086  N   A1JH5 23 
A1JH5 C4  C18 C  0 1 N N N N N N -8.385  22.876 -10.750 4.731  1.457  -0.380 C4  A1JH5 24 
A1JH5 O   O2  O  0 1 N N N N N N -8.613  22.708 -9.562  4.544  2.398  -1.122 O   A1JH5 25 
A1JH5 C   C19 C  0 1 N N N N N N -5.953  22.682 -10.120 6.406  -0.371 -0.380 C   A1JH5 26 
A1JH5 H4  H1  H  0 1 N N N N N N -7.378  25.033 -12.178 6.937  3.034  -0.403 H4  A1JH5 27 
A1JH5 H5  H2  H  0 1 N N N N N N -6.887  25.182 -10.457 8.146  1.728  -0.398 H5  A1JH5 28 
A1JH5 H6  H3  H  0 1 N N N N N N -5.654  24.828 -11.715 7.020  1.894  -1.767 H6  A1JH5 29 
A1JH5 H7  H4  H  0 1 N N N N N N -7.231  22.713 -13.303 5.639  0.515  2.039  H7  A1JH5 30 
A1JH5 H8  H5  H  0 1 N N N N N N -5.518  22.644 -12.769 7.326  1.038  1.814  H8  A1JH5 31 
A1JH5 H9  H6  H  0 1 N N N N N N -6.650  21.322 -12.327 6.016  2.243  1.830  H9  A1JH5 32 
A1JH5 H14 H7  H  0 1 N N N N N N -10.802 24.810 -14.025 0.636  -0.101 -1.099 H14 A1JH5 33 
A1JH5 H15 H8  H  0 1 N N N N N N -10.556 25.227 -12.295 2.187  -0.509 -1.873 H15 A1JH5 34 
A1JH5 H16 H9  H  0 1 N N N N N N -9.600  22.702 -13.733 2.350  1.800  -1.154 H16 A1JH5 35 
A1JH5 H17 H10 H  0 1 N N N N N N -8.581  24.058 -13.139 1.718  1.400  0.463  H17 A1JH5 36 
A1JH5 H18 H11 H  0 1 N N N N N N -13.901 22.523 -16.167 -0.479 -3.093 -1.787 H18 A1JH5 37 
A1JH5 H19 H12 H  0 1 N N N N N N -13.691 26.299 -18.857 -4.698 -1.201 -1.898 H19 A1JH5 38 
A1JH5 H20 H13 H  0 1 N N N N N N -13.166 28.393 -20.038 -6.765 -0.021 -1.610 H20 A1JH5 39 
A1JH5 H21 H14 H  0 1 N N N N N N -10.766 29.653 -16.742 -5.490 1.968  1.916  H21 A1JH5 40 
A1JH5 H22 H15 H  0 1 N N N N N N -10.746 27.229 -16.339 -3.798 0.010  1.933  H22 A1JH5 41 
A1JH5 H24 H16 H  0 1 N N N N N N -12.168 28.025 -15.585 -3.173 1.342  0.966  H24 A1JH5 42 
A1JH5 H23 H17 H  0 1 N N N N N N -13.603 24.336 -17.982 -2.860 -2.177 -2.058 H23 A1JH5 43 
A1JH5 H   H18 H  0 1 N N N N N N -12.336 25.964 -14.419 -1.375 -0.428 1.298  H   A1JH5 44 
A1JH5 H12 H19 H  0 1 N N N N N N -12.743 22.458 -11.131 3.240  -2.380 1.284  H12 A1JH5 45 
A1JH5 H13 H20 H  0 1 N N N N N N -11.704 23.809 -10.564 3.869  -1.981 -0.335 H13 A1JH5 46 
A1JH5 H10 H21 H  0 1 N N N N N N -10.783 21.275 -12.006 3.400  -0.072 2.002  H10 A1JH5 47 
A1JH5 H11 H22 H  0 1 N N N N N N -10.531 21.676 -10.274 4.953  -0.479 1.232  H11 A1JH5 48 
A1JH5 H1  H23 H  0 1 N N N N N N -6.087  21.604 -9.948  6.411  -0.453 -1.467 H1  A1JH5 49 
A1JH5 H2  H24 H  0 1 N N N N N N -4.920  22.875 -10.445 7.375  -0.680 0.012  H2  A1JH5 50 
A1JH5 H3  H25 H  0 1 N N N N N N -6.153  23.230 -9.187  5.627  -1.013 0.030  H3  A1JH5 51 
# 
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 
A1JH5 C   C1  SING N N 1  
A1JH5 C2  C1  SING N N 2  
A1JH5 C3  C1  SING N N 3  
A1JH5 C1  C4  SING N N 4  
A1JH5 O   C4  DOUB N N 5  
A1JH5 C4  N   SING N N 6  
A1JH5 N   C5  SING N N 7  
A1JH5 C5  C6  SING N N 8  
A1JH5 C6  N1  SING N N 9  
A1JH5 C7  N1  SING N N 10 
A1JH5 C8  C7  SING N N 11 
A1JH5 N   C8  SING N N 12 
A1JH5 N1  C9  SING N N 13 
A1JH5 O1  C9  DOUB N N 14 
A1JH5 C9  C10 SING N N 15 
A1JH5 C10 C11 DOUB N N 16 
A1JH5 C11 N2  SING N N 17 
A1JH5 N2  C12 SING N N 18 
A1JH5 N3  C12 SING N N 19 
A1JH5 C10 N3  SING N N 20 
A1JH5 C12 C13 DOUB N E 21 
A1JH5 C13 C14 SING N N 22 
A1JH5 C14 C15 DOUB N N 23 
A1JH5 C15 C16 SING N N 24 
A1JH5 C16 CL  SING N N 25 
A1JH5 C17 C16 DOUB N N 26 
A1JH5 C18 C17 SING N N 27 
A1JH5 C13 C18 SING N N 28 
A1JH5 C2  H4  SING N N 29 
A1JH5 C2  H5  SING N N 30 
A1JH5 C2  H6  SING N N 31 
A1JH5 C3  H7  SING N N 32 
A1JH5 C3  H8  SING N N 33 
A1JH5 C3  H9  SING N N 34 
A1JH5 C7  H14 SING N N 35 
A1JH5 C7  H15 SING N N 36 
A1JH5 C8  H16 SING N N 37 
A1JH5 C8  H17 SING N N 38 
A1JH5 C11 H18 SING N N 39 
A1JH5 C14 H19 SING N N 40 
A1JH5 C15 H20 SING N N 41 
A1JH5 C17 H21 SING N N 42 
A1JH5 C18 H22 SING N N 43 
A1JH5 C18 H24 SING N N 44 
A1JH5 N2  H23 SING N N 45 
A1JH5 N3  H   SING N N 46 
A1JH5 C6  H12 SING N N 47 
A1JH5 C6  H13 SING N N 48 
A1JH5 C5  H10 SING N N 49 
A1JH5 C5  H11 SING N N 50 
A1JH5 C   H1  SING N N 51 
A1JH5 C   H2  SING N N 52 
A1JH5 C   H3  SING N N 53 
# 
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 
A1JH5 InChI            InChI                1.06  "InChI=1S/C19H25ClN4O2/c1-19(2,3)18(26)24-10-8-23(9-11-24)17(25)15-12-21-16(22-15)13-4-6-14(20)7-5-13/h4,6-7,12,21-22H,5,8-11H2,1-3H3/b16-13-" 
A1JH5 InChIKey         InChI                1.06  NKIIVXBCLGCNED-SSZFMOIBSA-N                                                                                                                    
A1JH5 SMILES_CANONICAL CACTVS               3.385 "CC(C)(C)C(=O)N1CCN(CC1)C(=O)C2=CN\C(N2)=C/3CC=C(Cl)C=C/3"                                                                                     
A1JH5 SMILES           CACTVS               3.385 "CC(C)(C)C(=O)N1CCN(CC1)C(=O)C2=CNC(N2)=C3CC=C(Cl)C=C3"                                                                                        
A1JH5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(C)C(=O)N1CCN(CC1)C(=O)C2=CN/C(=C\3/CC=C(C=C3)Cl)/N2"                                                                                    
A1JH5 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C)C(=O)N1CCN(CC1)C(=O)C2=CNC(=C3CC=C(C=C3)Cl)N2"                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1JH5 
_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-[[(2~{E})-2-(4-chloranylcyclohexa-2,4-dien-1-ylidene)-1,3-dihydroimidazol-4-yl]carbonyl]piperazin-1-yl]-2,2-dimethyl-propan-1-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JH5 "Create component" 2025-06-25 PDBE 
A1JH5 "Initial release"  2025-12-24 RCSB 
# 
