data_A1JB9
# 
_chem_comp.id                                    A1JB9 
_chem_comp.name                                  "4-(2-chloranylethanoyl)-~{N}-[(4-methoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-piperazine-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H26 Cl N3 O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-07 
_chem_comp.pdbx_modified_date                    2025-12-12 
_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                        495.976 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JB9 
_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        9QZL 
_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 
A1JB9 C21 C1  C  0 1 Y N N N N N -14.891 34.986 8.417  -1.345 -3.008 -0.244 C21 A1JB9 1  
A1JB9 C22 C2  C  0 1 Y N N N N N -13.546 35.110 8.122  -2.111 -3.805 -1.072 C22 A1JB9 2  
A1JB9 C25 C3  C  0 1 N N N N N N -10.622 32.964 7.636  -3.554 -5.389 -2.721 C25 A1JB9 3  
A1JB9 C02 C4  C  0 1 N N N N N N -13.845 33.611 13.308 -2.500 3.574  -0.584 C02 A1JB9 4  
A1JB9 C04 C5  C  0 1 N N N N N N -15.660 34.746 12.081 -1.252 1.480  -0.814 C04 A1JB9 5  
A1JB9 C05 C6  C  0 1 N N N N N N -16.959 34.270 11.682 -0.352 0.931  0.300  C05 A1JB9 6  
A1JB9 C06 C7  C  0 1 N N N N N N -18.128 34.803 12.386 0.575  -0.113 -0.267 C06 A1JB9 7  
A1JB9 C26 C8  C  0 1 Y N N N N N -13.348 32.720 7.994  -4.093 -3.095 0.084  C26 A1JB9 8  
A1JB9 C27 C9  C  0 1 Y N N N N N -14.693 32.589 8.287  -3.323 -2.295 0.906  C27 A1JB9 9  
A1JB9 C30 C10 C  0 1 N N N N N N -16.329 32.042 11.233 -2.261 1.141  1.947  C30 A1JB9 10 
A1JB9 N03 N1  N  0 1 N N N N N N -14.795 33.607 12.373 -2.311 2.295  -0.202 N03 A1JB9 11 
A1JB9 C20 C11 C  0 1 Y N N N N N -15.458 33.725 8.505  -1.950 -2.255 0.746  C20 A1JB9 12 
A1JB9 C23 C12 C  0 1 Y N N N N N -12.775 33.979 7.916  -3.488 -3.851 -0.910 C23 A1JB9 13 
A1JB9 C31 C13 C  0 1 N N N N N N -14.881 32.418 11.513 -3.161 1.691  0.833  C31 A1JB9 14 
A1JB9 C32 C14 C  0 1 N N N N N N -13.054 34.835 13.502 -3.590 4.397  0.052  C32 A1JB9 15 
A1JB9 N07 N2  N  0 1 N N N N N N -17.932 35.074 13.690 1.909  0.036  -0.153 N07 A1JB9 16 
A1JB9 N18 N3  N  0 1 N N N N N N -17.056 33.234 10.723 -1.201 0.327  1.336  N18 A1JB9 17 
A1JB9 O01 O1  O  0 1 N N N N N N -13.576 32.590 13.963 -1.792 4.062  -1.440 O01 A1JB9 18 
A1JB9 O17 O2  O  0 1 N N N N N N -19.218 34.955 11.835 0.119  -1.088 -0.827 O17 A1JB9 19 
A1JB9 O24 O3  O  0 1 N N N N N N -11.423 34.142 7.759  -4.244 -4.638 -1.720 O24 A1JB9 20 
A1JB9 O28 O4  O  0 1 N N N N N N -17.754 34.830 8.957  -1.531 -1.362 3.105  O28 A1JB9 21 
A1JB9 O29 O5  O  0 1 N N N N N N -17.684 32.411 8.452  0.386  -1.554 1.513  O29 A1JB9 22 
A1JB9 S19 S1  S  0 1 N N N N N N -17.112 33.561 9.088  -0.970 -1.244 1.805  S19 A1JB9 23 
A1JB9 C1  C15 C  0 1 N N N N N N -19.058 35.277 14.591 2.810  -0.979 -0.704 C1  A1JB9 24 
A1JB9 C3  C16 C  0 1 Y N N N N N -19.770 37.421 13.483 4.870  -0.981 0.717  C3  A1JB9 25 
A1JB9 C4  C17 C  0 1 Y N N N N N -20.151 38.749 13.523 6.180  -0.614 0.957  C4  A1JB9 26 
A1JB9 C5  C18 C  0 1 Y N N N N N -20.272 39.393 14.744 6.863  0.161  0.031  C5  A1JB9 27 
A1JB9 C6  C19 C  0 1 Y N N N N N -20.009 38.703 15.916 6.227  0.565  -1.135 C6  A1JB9 28 
A1JB9 C2  C20 C  0 1 Y N N N N N -19.503 36.717 14.647 4.239  -0.577 -0.445 C2  A1JB9 29 
A1JB9 C8  C21 C  0 1 N N N N N N -20.910 41.383 13.575 8.792  1.322  -0.733 C8  A1JB9 30 
A1JB9 C7  C22 C  0 1 Y N N N N N -19.629 37.376 15.860 4.917  0.195  -1.370 C7  A1JB9 31 
A1JB9 O1  O6  O  0 1 N N N N N N -20.655 40.706 14.806 8.151  0.524  0.264  O1  A1JB9 32 
A1JB9 CL1 CL1 CL 0 0 N Y N N N N -11.982 34.834 12.096 -3.590 6.051  -0.665 CL1 A1JB9 33 
A1JB9 H1  H1  H  0 1 N N N N N N -15.496 35.866 8.578  -0.273 -2.975 -0.367 H1  A1JB9 34 
A1JB9 H2  H2  H  0 1 N N N N N N -13.097 36.090 8.052  -1.639 -4.393 -1.845 H2  A1JB9 35 
A1JB9 H3  H3  H  0 1 N N N N N N -9.566  33.249 7.517  -3.024 -4.707 -3.387 H3  A1JB9 36 
A1JB9 H4  H4  H  0 1 N N N N N N -10.736 32.347 8.540  -2.839 -6.060 -2.245 H4  A1JB9 37 
A1JB9 H5  H5  H  0 1 N N N N N N -10.948 32.389 6.757  -4.272 -5.973 -3.297 H5  A1JB9 38 
A1JB9 H6  H6  H  0 1 N N N N N N -15.221 35.341 11.267 -0.661 2.097  -1.491 H6  A1JB9 39 
A1JB9 H7  H7  H  0 1 N N N N N N -15.759 35.372 12.980 -1.699 0.654  -1.367 H7  A1JB9 40 
A1JB9 H8  H8  H  0 1 N N N N N N -17.037 35.042 10.903 0.233  1.743  0.732  H8  A1JB9 41 
A1JB9 H9  H9  H  0 1 N N N N N N -12.744 31.841 7.826  -5.165 -3.125 0.210  H9  A1JB9 42 
A1JB9 H10 H10 H  0 1 N N N N N N -15.144 31.610 8.346  -3.794 -1.699 1.674  H10 A1JB9 43 
A1JB9 H11 H11 H  0 1 N N N N N N -16.804 31.691 12.161 -1.814 1.969  2.498  H11 A1JB9 44 
A1JB9 H12 H12 H  0 1 N N N N N N -16.362 31.241 10.479 -2.852 0.527  2.626  H12 A1JB9 45 
A1JB9 H13 H13 H  0 1 N N N N N N -14.383 31.576 12.015 -3.744 0.878  0.400  H13 A1JB9 46 
A1JB9 H14 H14 H  0 1 N N N N N N -14.374 32.628 10.559 -3.831 2.446  1.243  H14 A1JB9 47 
A1JB9 H15 H15 H  0 1 N N N N N N -13.698 35.727 13.509 -4.555 3.923  -0.129 H15 A1JB9 48 
A1JB9 H16 H16 H  0 1 N N N N N N -12.479 34.791 14.439 -3.414 4.466  1.125  H16 A1JB9 49 
A1JB9 H17 H17 H  0 1 N N N N N N -16.999 35.137 14.045 2.274  0.816  0.295  H17 A1JB9 50 
A1JB9 H18 H18 H  0 1 N N N N N N -19.901 34.661 14.246 2.611  -1.939 -0.228 H18 A1JB9 51 
A1JB9 H19 H19 H  0 1 N N N N N N -18.762 34.960 15.602 2.646  -1.066 -1.778 H19 A1JB9 52 
A1JB9 H20 H20 H  0 1 N N N N N N -19.679 36.923 12.529 4.339  -1.588 1.436  H20 A1JB9 53 
A1JB9 H21 H21 H  0 1 N N N N N N -20.354 39.283 12.606 6.672  -0.929 1.865  H21 A1JB9 54 
A1JB9 H22 H22 H  0 1 N N N N N N -20.101 39.201 16.870 6.756  1.168  -1.857 H22 A1JB9 55 
A1JB9 H23 H23 H  0 1 N N N N N N -21.206 42.422 13.782 8.807  0.778  -1.678 H23 A1JB9 56 
A1JB9 H24 H24 H  0 1 N N N N N N -19.999 41.377 12.958 8.243  2.255  -0.860 H24 A1JB9 57 
A1JB9 H25 H25 H  0 1 N N N N N N -21.721 40.871 13.036 9.813  1.540  -0.423 H25 A1JB9 58 
A1JB9 H26 H26 H  0 1 N N N N N N -19.427 36.843 16.777 4.422  0.510  -2.277 H26 A1JB9 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 
A1JB9 C25 O24 SING N N 1  
A1JB9 O24 C23 SING N N 2  
A1JB9 C23 C26 DOUB Y N 3  
A1JB9 C23 C22 SING Y N 4  
A1JB9 C26 C27 SING Y N 5  
A1JB9 C22 C21 DOUB Y N 6  
A1JB9 C27 C20 DOUB Y N 7  
A1JB9 C21 C20 SING Y N 8  
A1JB9 O29 S19 DOUB N N 9  
A1JB9 C20 S19 SING N N 10 
A1JB9 O28 S19 DOUB N N 11 
A1JB9 S19 N18 SING N N 12 
A1JB9 N18 C30 SING N N 13 
A1JB9 N18 C05 SING N N 14 
A1JB9 C30 C31 SING N N 15 
A1JB9 C31 N03 SING N N 16 
A1JB9 C05 C04 SING N N 17 
A1JB9 C05 C06 SING N N 18 
A1JB9 O17 C06 DOUB N N 19 
A1JB9 C04 N03 SING N N 20 
A1JB9 N03 C02 SING N N 21 
A1JB9 C06 N07 SING N N 22 
A1JB9 C02 C32 SING N N 23 
A1JB9 C02 O01 DOUB N N 24 
A1JB9 C3  C4  DOUB Y N 25 
A1JB9 C3  C2  SING Y N 26 
A1JB9 C4  C5  SING Y N 27 
A1JB9 C8  O1  SING N N 28 
A1JB9 N07 C1  SING N N 29 
A1JB9 C1  C2  SING N N 30 
A1JB9 C2  C7  DOUB Y N 31 
A1JB9 C5  O1  SING N N 32 
A1JB9 C5  C6  DOUB Y N 33 
A1JB9 C7  C6  SING Y N 34 
A1JB9 C32 CL1 SING N N 35 
A1JB9 C21 H1  SING N N 36 
A1JB9 C22 H2  SING N N 37 
A1JB9 C25 H3  SING N N 38 
A1JB9 C25 H4  SING N N 39 
A1JB9 C25 H5  SING N N 40 
A1JB9 C04 H6  SING N N 41 
A1JB9 C04 H7  SING N N 42 
A1JB9 C05 H8  SING N N 43 
A1JB9 C26 H9  SING N N 44 
A1JB9 C27 H10 SING N N 45 
A1JB9 C30 H11 SING N N 46 
A1JB9 C30 H12 SING N N 47 
A1JB9 C31 H13 SING N N 48 
A1JB9 C31 H14 SING N N 49 
A1JB9 C32 H15 SING N N 50 
A1JB9 C32 H16 SING N N 51 
A1JB9 N07 H17 SING N N 52 
A1JB9 C1  H18 SING N N 53 
A1JB9 C1  H19 SING N N 54 
A1JB9 C3  H20 SING N N 55 
A1JB9 C4  H21 SING N N 56 
A1JB9 C6  H22 SING N N 57 
A1JB9 C8  H23 SING N N 58 
A1JB9 C8  H24 SING N N 59 
A1JB9 C8  H25 SING N N 60 
A1JB9 C7  H26 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 
A1JB9 InChI            InChI                1.06  "InChI=1S/C22H26ClN3O6S/c1-31-17-5-3-16(4-6-17)14-24-22(28)20-15-25(21(27)13-23)11-12-26(20)33(29,30)19-9-7-18(32-2)8-10-19/h3-10,20H,11-15H2,1-2H3,(H,24,28)/t20-/m1/s1" 
A1JB9 InChIKey         InChI                1.06  SXQZEMXQTRNLRZ-HXUWFJFHSA-N                                                                                                                                               
A1JB9 SMILES_CANONICAL CACTVS               3.385 "COc1ccc(CNC(=O)[C@H]2CN(CCN2[S](=O)(=O)c3ccc(OC)cc3)C(=O)CCl)cc1"                                                                                                        
A1JB9 SMILES           CACTVS               3.385 "COc1ccc(CNC(=O)[CH]2CN(CCN2[S](=O)(=O)c3ccc(OC)cc3)C(=O)CCl)cc1"                                                                                                         
A1JB9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)CNC(=O)C2CN(CCN2S(=O)(=O)c3ccc(cc3)OC)C(=O)CCl"                                                                                                              
A1JB9 SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)CNC(=O)C2CN(CCN2S(=O)(=O)c3ccc(cc3)OC)C(=O)CCl"                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1JB9 
_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        "4-(2-chloranylethanoyl)-~{N}-[(4-methoxyphenyl)methyl]-1-(4-methoxyphenyl)sulfonyl-piperazine-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 
A1JB9 "Create component" 2025-05-07 PDBE 
A1JB9 "Initial release"  2025-12-17 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1JB9 
_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               C32 
_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      ? 
# 
