data_A1JH4
# 
_chem_comp.id                                    A1JH4 
_chem_comp.name                                  "5-[3-[bis(oxidanyl)-$l^{3}-sulfanyl]oxy-4-chloranyl-phenyl]-~{N}-(4-piperazin-1-ylphenyl)-~{N}-(pyridin-2-ylmethyl)furan-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H27 Cl N4 O6 S" 
_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                    2025-07-25 
_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                        571.044 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JH4 
_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        9R59 
_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 
A1JH4 O12  O1  O  0 1 N N N N N N -42.459 -10.282 19.787 5.162   -0.992 0.933  O12  A1JH4 1  
A1JH4 O13  O2  O  0 1 N Y N N N N -40.603 -9.267  21.064 5.419   -3.427 -1.308 O13  A1JH4 2  
A1JH4 C15  C1  C  0 1 Y N N N N N -40.300 -7.595  18.509 4.823   0.158  -0.974 C15  A1JH4 3  
A1JH4 C17  C2  C  0 1 Y N N N N N -39.094 -6.608  16.683 3.360   1.910  -0.218 C17  A1JH4 4  
A1JH4 C20  C3  C  0 1 Y N N N N N -39.085 -6.056  13.067 0.305   3.674  0.756  C20  A1JH4 5  
A1JH4 C21  C4  C  0 1 Y N N N N N -37.866 -5.656  13.485 -0.172  2.426  0.421  C21  A1JH4 6  
A1JH4 C22  C5  C  0 1 N N N N N N -36.737 -5.178  12.636 -1.572  1.999  0.472  C22  A1JH4 7  
A1JH4 C26  C6  C  0 1 Y N N N N N -33.393 -4.851  12.263 -0.365  -0.910 0.790  C26  A1JH4 8  
A1JH4 C28  C7  C  0 1 Y N N N N N -31.031 -5.082  12.223 -0.406  -2.821 2.221  C28  A1JH4 9  
A1JH4 S11  S1  S  0 1 N N N N N N -41.207 -9.616  19.829 5.291   -2.209 -0.187 S11  A1JH4 10 
A1JH4 O14  O3  O  0 1 N N N N N N -41.424 -8.280  19.027 5.012   -1.117 -1.406 O14  A1JH4 11 
A1JH4 C16  C8  C  0 1 Y N N N N N -40.208 -7.287  17.167 3.550   0.601  -0.662 C16  A1JH4 12 
A1JH4 C18  C9  C  0 1 Y N N N N N -38.974 -6.325  15.259 2.004   2.390  0.117  C18  A1JH4 13 
A1JH4 C19  C10 C  0 1 Y N N N N N -39.792 -6.483  14.199 1.690   3.643  0.560  C19  A1JH4 14 
A1JH4 O23  O4  O  0 1 N N N N N N -36.819 -5.369  11.436 -2.420  2.744  0.928  O23  A1JH4 15 
A1JH4 N24  N1  N  0 1 N N N N N N -35.667 -4.559  13.195 -1.922  0.781  0.013  N24  A1JH4 16 
A1JH4 C25  C11 C  0 1 N N N N N N -34.651 -4.020  12.299 -0.889  -0.167 -0.411 C25  A1JH4 17 
A1JH4 C27  C12 C  0 1 Y N N N N N -32.141 -4.266  12.183 -0.895  -2.145 1.114  C27  A1JH4 18 
A1JH4 C29  C13 C  0 1 Y N N N N N -31.186 -6.440  12.338 0.602   -2.227 2.965  C29  A1JH4 19 
A1JH4 C30  C14 C  0 1 Y N N N N N -32.465 -6.939  12.410 1.086   -0.992 2.578  C30  A1JH4 20 
A1JH4 N31  N2  N  0 1 Y N N N N N -33.564 -6.174  12.375 0.596   -0.377 1.518  N31  A1JH4 21 
A1JH4 C32  C15 C  0 1 Y N N N N N -35.449 -4.393  14.595 -3.274  0.421  -0.059 C32  A1JH4 22 
A1JH4 C33  C16 C  0 1 Y N N N N N -34.727 -5.333  15.317 -3.629  -0.886 -0.367 C33  A1JH4 23 
A1JH4 C34  C17 C  0 1 Y N N N N N -34.516 -5.162  16.672 -4.962  -1.240 -0.437 C34  A1JH4 24 
A1JH4 C35  C18 C  0 1 Y N N N N N -35.024 -4.050  17.330 -5.947  -0.290 -0.200 C35  A1JH4 25 
A1JH4 N36  N3  N  0 1 N N N N N N -34.835 -3.885  18.681 -7.297  -0.650 -0.271 N36  A1JH4 26 
A1JH4 C37  C19 C  0 1 N N N N N N -35.435 -2.699  19.291 -7.618  -1.236 -1.579 C37  A1JH4 27 
A1JH4 C38  C20 C  0 1 N N N N N N -35.543 -2.873  20.787 -9.080  -1.688 -1.588 C38  A1JH4 28 
A1JH4 N39  N4  N  0 1 N N N N N N -34.206 -3.162  21.368 -9.947  -0.536 -1.304 N39  A1JH4 29 
A1JH4 C40  C21 C  0 1 N N N N N N -33.571 -4.339  20.718 -9.627  0.051  0.004  C40  A1JH4 30 
A1JH4 C41  C22 C  0 1 N N N N N N -33.501 -4.137  19.223 -8.164  0.502  0.014  C41  A1JH4 31 
A1JH4 C42  C23 C  0 1 Y N N N N N -35.744 -3.113  16.604 -5.591  1.017  0.109  C42  A1JH4 32 
A1JH4 C43  C24 C  0 1 Y N N N N N -35.955 -3.282  15.250 -4.259  1.370  0.184  C43  A1JH4 33 
A1JH4 O44  O5  O  0 1 Y N N N N N -37.770 -5.813  14.844 0.875   1.666  0.037  O44  A1JH4 34 
A1JH4 C45  C25 C  0 1 Y N N N N N -38.082 -6.242  17.561 4.457   2.766  -0.091 C45  A1JH4 35 
A1JH4 C46  C26 C  0 1 Y N N N N N -38.173 -6.550  18.902 5.723   2.312  -0.398 C46  A1JH4 36 
A1JH4 C47  C27 C  0 1 Y N N N N N -39.279 -7.225  19.374 5.910   1.014  -0.839 C47  A1JH4 37 
A1JH4 CL48 CL1 CL 0 0 N N N N N N -39.376 -7.663  21.046 7.506   0.452  -1.225 CL48 A1JH4 38 
A1JH4 H2   H2  H  0 1 N Y N N N N -40.456 -10.052 21.578 5.598   -4.297 -0.925 H2   A1JH4 39 
A1JH4 H3   H3  H  0 1 N N N N N N -39.448 -6.048  12.050 -0.278  4.516  1.099  H3   A1JH4 40 
A1JH4 H4   H4  H  0 1 N N N N N N -30.042 -4.653  12.164 -0.803  -3.786 2.500  H4   A1JH4 41 
A1JH4 H5   H5  H  0 1 N N N N N N -41.001 -7.573  16.492 2.705   -0.065 -0.762 H5   A1JH4 42 
A1JH4 H6   H6  H  0 1 N N N N N N -40.802 -6.866  14.219 2.380   4.456  0.727  H6   A1JH4 43 
A1JH4 H7   H7  H  0 1 N N N N N N -34.391 -3.005  12.635 -0.072  0.376  -0.887 H7   A1JH4 44 
A1JH4 H8   H8  H  0 1 N N N N N N -35.069 -3.974  11.283 -1.315  -0.877 -1.120 H8   A1JH4 45 
A1JH4 H9   H9  H  0 1 N N N N N N -32.036 -3.195  12.091 -1.680  -2.578 0.511  H9   A1JH4 46 
A1JH4 H10  H10 H  0 1 N N N N N N -30.330 -7.097  12.371 1.003   -2.723 3.836  H10  A1JH4 47 
A1JH4 H11  H11 H  0 1 N N N N N N -32.591 -8.008  12.500 1.870   -0.522 3.152  H11  A1JH4 48 
A1JH4 H12  H12 H  0 1 N N N N N N -34.328 -6.203  14.817 -2.863  -1.624 -0.551 H12  A1JH4 49 
A1JH4 H13  H13 H  0 1 N N N N N N -33.951 -5.899  17.223 -5.238  -2.256 -0.677 H13  A1JH4 50 
A1JH4 H14  H14 H  0 1 N N N N N N -34.807 -1.822  19.073 -7.462  -0.491 -2.360 H14  A1JH4 51 
A1JH4 H15  H15 H  0 1 N N N N N N -36.440 -2.544  18.871 -6.971  -2.095 -1.761 H15  A1JH4 52 
A1JH4 H16  H16 H  0 1 N N N N N N -35.941 -1.949  21.232 -9.328  -2.097 -2.568 H16  A1JH4 53 
A1JH4 H17  H17 H  0 1 N N N N N N -36.223 -3.709  21.007 -9.229  -2.452 -0.826 H17  A1JH4 54 
A1JH4 H18  H18 H  0 1 N N N N N N -34.310 -3.347  22.345 -10.921 -0.795 -1.355 H18  A1JH4 55 
A1JH4 H20  H20 H  0 1 N N N N N N -34.166 -5.238  20.935 -10.273 0.909  0.186  H20  A1JH4 56 
A1JH4 H21  H21 H  0 1 N N N N N N -32.553 -4.468  21.115 -9.783  -0.694 0.785  H21  A1JH4 57 
A1JH4 H22  H22 H  0 1 N N N N N N -33.084 -5.040  18.754 -7.916  0.911  0.993  H22  A1JH4 58 
A1JH4 H23  H23 H  0 1 N N N N N N -32.852 -3.277  19.003 -8.015  1.267  -0.749 H23  A1JH4 59 
A1JH4 H24  H24 H  0 1 N N N N N N -36.144 -2.242  17.103 -6.357  1.755  0.293  H24  A1JH4 60 
A1JH4 H25  H25 H  0 1 N N N N N N -36.518 -2.544  14.698 -3.982  2.385  0.427  H25  A1JH4 61 
A1JH4 H26  H26 H  0 1 N N N N N N -37.217 -5.712  17.191 4.315   3.780  0.252  H26  A1JH4 62 
A1JH4 H27  H27 H  0 1 N N N N N N -37.382 -6.264  19.579 6.571   2.974  -0.300 H27  A1JH4 63 
A1JH4 O1   O1  O  0 1 N N N N N N -40.160 -10.468 18.989 4.017   -3.000 0.525  O1   A1JH4 64 
A1JH4 H1   H1  H  0 1 N N N N N N -42.396 -11.105 20.258 5.809   -0.282 0.820  H1   A1JH4 65 
A1JH4 H19  H19 H  0 1 N N N N N N -39.992 -11.291 19.433 3.783   -3.835 0.098  H19  A1JH4 66 
# 
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 
A1JH4 O23 C22  DOUB N N 1  
A1JH4 C27 C28  DOUB Y N 2  
A1JH4 C27 C26  SING Y N 3  
A1JH4 C28 C29  SING Y N 4  
A1JH4 C26 C25  SING N N 5  
A1JH4 C26 N31  DOUB Y N 6  
A1JH4 C25 N24  SING N N 7  
A1JH4 C29 C30  DOUB Y N 8  
A1JH4 N31 C30  SING Y N 9  
A1JH4 C22 N24  SING N N 10 
A1JH4 C22 C21  SING N N 11 
A1JH4 C20 C21  DOUB Y N 12 
A1JH4 C20 C19  SING Y N 13 
A1JH4 N24 C32  SING N N 14 
A1JH4 C21 O44  SING Y N 15 
A1JH4 C19 C18  DOUB Y N 16 
A1JH4 C32 C43  DOUB Y N 17 
A1JH4 C32 C33  SING Y N 18 
A1JH4 O44 C18  SING Y N 19 
A1JH4 C43 C42  SING Y N 20 
A1JH4 C18 C17  SING N N 21 
A1JH4 C33 C34  DOUB Y N 22 
A1JH4 C42 C35  DOUB Y N 23 
A1JH4 C34 C35  SING Y N 24 
A1JH4 C17 C16  DOUB Y N 25 
A1JH4 C17 C45  SING Y N 26 
A1JH4 C16 C15  SING Y N 27 
A1JH4 C35 N36  SING N N 28 
A1JH4 C45 C46  DOUB Y N 29 
A1JH4 C15 O14  SING N N 30 
A1JH4 C15 C47  DOUB Y N 31 
A1JH4 N36 C41  SING N N 32 
A1JH4 N36 C37  SING N N 33 
A1JH4 C46 C47  SING Y N 34 
A1JH4 O14 S11  SING N N 35 
A1JH4 C41 C40  SING N N 36 
A1JH4 C37 C38  SING N N 37 
A1JH4 C47 CL48 SING N N 38 
A1JH4 O12 S11  SING N N 39 
A1JH4 S11 O13  SING N N 40 
A1JH4 C40 N39  SING N N 41 
A1JH4 C38 N39  SING N N 42 
A1JH4 O13 H2   SING N N 43 
A1JH4 C20 H3   SING N N 44 
A1JH4 C28 H4   SING N N 45 
A1JH4 C16 H5   SING N N 46 
A1JH4 C19 H6   SING N N 47 
A1JH4 C25 H7   SING N N 48 
A1JH4 C25 H8   SING N N 49 
A1JH4 C27 H9   SING N N 50 
A1JH4 C29 H10  SING N N 51 
A1JH4 C30 H11  SING N N 52 
A1JH4 C33 H12  SING N N 53 
A1JH4 C34 H13  SING N N 54 
A1JH4 C37 H14  SING N N 55 
A1JH4 C37 H15  SING N N 56 
A1JH4 C38 H16  SING N N 57 
A1JH4 C38 H17  SING N N 58 
A1JH4 N39 H18  SING N N 59 
A1JH4 C40 H20  SING N N 60 
A1JH4 C40 H21  SING N N 61 
A1JH4 C41 H22  SING N N 62 
A1JH4 C41 H23  SING N N 63 
A1JH4 C42 H24  SING N N 64 
A1JH4 C43 H25  SING N N 65 
A1JH4 C45 H26  SING N N 66 
A1JH4 C46 H27  SING N N 67 
A1JH4 S11 O1   SING N N 68 
A1JH4 O12 H1   SING N N 69 
A1JH4 O1  H19  SING N N 70 
# 
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 
A1JH4 InChI            InChI                1.06  "InChI=1S/C27H27ClN4O6S/c28-23-9-4-19(17-26(23)38-39(34,35)36)24-10-11-25(37-24)27(33)32(18-20-3-1-2-12-30-20)22-7-5-21(6-8-22)31-15-13-29-14-16-31/h1-12,17,29,34-36H,13-16,18H2" 
A1JH4 InChIKey         InChI                1.06  OYYFNINEAKHFQQ-UHFFFAOYSA-N                                                                                                                                                        
A1JH4 SMILES_CANONICAL CACTVS               3.385 "O[S](O)(O)Oc1cc(ccc1Cl)c2oc(cc2)C(=O)N(Cc3ccccn3)c4ccc(cc4)N5CCNCC5"                                                                                                              
A1JH4 SMILES           CACTVS               3.385 "O[S](O)(O)Oc1cc(ccc1Cl)c2oc(cc2)C(=O)N(Cc3ccccn3)c4ccc(cc4)N5CCNCC5"                                                                                                              
A1JH4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)CN(c2ccc(cc2)N3CCNCC3)C(=O)c4ccc(o4)c5ccc(c(c5)OS(O)(O)O)Cl"                                                                                                            
A1JH4 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccnc(c1)CN(c2ccc(cc2)N3CCNCC3)C(=O)c4ccc(o4)c5ccc(c(c5)OS(O)(O)O)Cl"                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1JH4 
_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-[4-chloranyl-3-[tris(oxidanyl)-$l^{4}-sulfanyl]oxy-phenyl]-~{N}-(4-piperazin-1-ylphenyl)-~{N}-(pyridin-2-ylmethyl)furan-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 
A1JH4 "Create component" 2025-06-25 PDBE 
A1JH4 "Modify PCM"       2025-06-25 PDBE 
A1JH4 "Initial release"  2025-07-30 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1JH4 
_pdbx_chem_comp_pcm.modified_residue_id                LYS 
_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               S11 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   NZ 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
