data_A1B7J
# 
_chem_comp.id                                    A1B7J 
_chem_comp.name                                  "(2R)-4-(chloroacetyl)-1-(4-methoxybenzene-1-sulfonyl)-N-[(4-methoxyphenyl)methyl]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                     2025-04-01 
_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                     A1B7J 
_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        9NZI 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1B7J C21 C1  C  0 1 Y N N N N N 22.781 29.288 4.491  1.710   -2.639 0.773  C21 A1B7J 1  
A1B7J C22 C2  C  0 1 Y N N N N N 21.762 29.368 3.507  2.652   -3.333 1.508  C22 A1B7J 2  
A1B7J C25 C3  C  0 1 N N N N N N 18.730 30.513 2.779  6.076   -4.550 1.041  C25 A1B7J 3  
A1B7J C02 C4  C  0 1 N N N N N N 26.312 23.424 7.512  2.312   3.701  0.412  C02 A1B7J 4  
A1B7J C04 C5  C  0 1 N N N N N N 24.982 25.049 6.008  1.100   1.627  0.878  C04 A1B7J 5  
A1B7J C05 C6  C  0 1 N N R N N N 25.197 26.643 5.965  0.182   0.959  -0.154 C05 A1B7J 6  
A1B7J C06 C7  C  0 1 N N N N N N 26.708 26.971 5.884  -0.716  -0.035 0.536  C06 A1B7J 7  
A1B7J C26 C8  C  0 1 Y N N N N N 20.138 28.939 5.220  4.183   -3.198 -0.337 C26 A1B7J 8  
A1B7J C27 C9  C  0 1 Y N N N N N 21.184 28.868 6.172  3.239   -2.500 -1.066 C27 A1B7J 9  
A1B7J C30 C10 C  0 1 N N N N N N 24.877 26.617 8.414  2.049   1.027  -1.860 C30 A1B7J 10 
A1B7J N03 N1  N  0 1 N N N N N N 25.361 24.450 7.293  2.133   2.389  0.163  N03 A1B7J 11 
A1B7J C20 C11 C  0 1 Y N N N N N 22.554 29.036 5.864  2.002   -2.226 -0.513 C20 A1B7J 12 
A1B7J C23 C12 C  0 1 Y N N N N N 20.428 29.193 3.878  3.892   -3.614 0.954  C23 A1B7J 13 
A1B7J C31 C13 C  0 1 N N N N N N 24.621 25.069 8.391  2.967   1.695  -0.828 C31 A1B7J 14 
A1B7J C32 C14 C  0 1 N N N N N N 26.684 22.850 8.858  3.376   4.470  -0.329 C32 A1B7J 15 
A1B7J N07 N2  N  0 1 N N N N N N 27.642 26.432 4.963  -2.047  0.002  0.328  N07 A1B7J 16 
A1B7J N18 N3  N  0 1 N N N N N N 24.570 27.361 7.145  1.016   0.265  -1.145 N18 A1B7J 17 
A1B7J O01 O1  O  0 1 N N N N N N 26.897 22.974 6.493  1.618   4.264  1.232  O01 A1B7J 18 
A1B7J O17 O2  O  0 1 N N N N N N 27.172 27.800 6.707  -0.242  -0.868 1.280  O17 A1B7J 19 
A1B7J O24 O3  O  0 1 N N N N N N 19.391 29.262 2.938  4.821   -4.296 1.675  O24 A1B7J 20 
A1B7J O28 O4  O  0 1 N N N N N N 24.900 29.875 6.796  1.127   -1.546 -2.818 O28 A1B7J 21 
A1B7J O29 O5  O  0 1 N N N N N N 23.336 29.225 8.411  -0.468  -1.691 -0.900 O29 A1B7J 22 
A1B7J S19 S1  S  0 1 N N N N N N 23.878 28.938 7.118  0.795   -1.348 -1.451 S19 A1B7J 23 
A1B7J C1  C15 C  0 1 N N N N N N 29.073 26.780 4.934  -2.921  -0.965 0.999  C1  A1B7J 24 
A1B7J C3  C16 C  0 1 Y N N N N N 30.157 27.837 2.863  -4.883  -1.347 -0.506 C3  A1B7J 25 
A1B7J C4  C17 C  0 1 Y N N N N N 30.473 28.910 2.010  -6.196  -1.120 -0.871 C4  A1B7J 26 
A1B7J C5  C18 C  0 1 Y N N N N N 30.031 30.194 2.298  -6.981  -0.252 -0.126 C5  A1B7J 27 
A1B7J C6  C19 C  0 1 Y N N N N N 29.263 30.405 3.458  -6.445  0.386  0.983  C6  A1B7J 28 
A1B7J C2  C20 C  0 1 Y N N N N N 29.395 27.996 4.024  -4.351  -0.711 0.600  C2  A1B7J 29 
A1B7J C8  C21 C  0 1 N N N N N N 31.142 31.051 0.340  -9.022  0.879  0.329  C8  A1B7J 30 
A1B7J C7  C22 C  0 1 Y N N N N N 28.956 29.311 4.302  -5.132  0.155  1.344  C7  A1B7J 31 
A1B7J O1  O6  O  0 1 N N N N N N 30.320 31.293 1.481  -8.273  -0.027 -0.483 O1  A1B7J 32 
A1B7J CL1 CL1 CL 0 0 N Y N N N N 27.932 23.929 9.681  3.369   6.188  0.221  CL1 A1B7J 33 
A1B7J H1  H1  H  0 1 N N N N N N 23.802 29.430 4.169  0.742   -2.424 1.202  H1  A1B7J 34 
A1B7J H2  H2  H  0 1 N N N N N N 22.017 29.563 2.476  2.423   -3.656 2.513  H2  A1B7J 35 
A1B7J H3  H3  H  0 1 N N N N N N 17.945 30.419 2.014  5.914   -5.140 0.138  H3  A1B7J 36 
A1B7J H4  H4  H  0 1 N N N N N N 18.276 30.812 3.735  6.547   -3.604 0.776  H4  A1B7J 37 
A1B7J H5  H5  H  0 1 N N N N N N 19.458 31.275 2.465  6.723   -5.100 1.723  H5  A1B7J 38 
A1B7J H6  H6  H  0 1 N N N N N N 23.919 24.834 5.822  0.516   2.300  1.505  H6  A1B7J 39 
A1B7J H7  H7  H  0 1 N N N N N N 25.593 24.592 5.215  1.571   0.865  1.499  H7  A1B7J 40 
A1B7J H8  H8  H  0 1 N N N N N N 24.721 27.011 5.044  -0.422  1.718  -0.651 H8  A1B7J 41 
A1B7J H9  H9  H  0 1 N N N N N N 19.114 28.796 5.533  5.149   -3.412 -0.769 H9  A1B7J 42 
A1B7J H10 H10 H  0 1 N N N N N N 20.918 28.673 7.200  3.468   -2.169 -2.068 H10 A1B7J 43 
A1B7J H11 H11 H  0 1 N N N N N N 25.940 26.778 8.648  1.578   1.791  -2.478 H11 A1B7J 44 
A1B7J H12 H12 H  0 1 N N N N N N 24.256 27.048 9.214  2.633   0.356  -2.489 H12 A1B7J 45 
A1B7J H13 H13 H  0 1 N N N N N N 23.546 24.881 8.256  3.571   0.936  -0.330 H13 A1B7J 46 
A1B7J H14 H14 H  0 1 N N N N N N 24.953 24.632 9.344  3.617   2.414  -1.327 H14 A1B7J 47 
A1B7J H15 H15 H  0 1 N N N N N N 25.785 22.787 9.488  4.351   4.028  -0.126 H15 A1B7J 48 
A1B7J H16 H16 H  0 1 N N N N N N 27.107 21.844 8.721  3.174   4.430  -1.399 H16 A1B7J 49 
A1B7J H17 H17 H  0 1 N N N N N N 27.307 25.773 4.290  -2.427  0.668  -0.266 H17 A1B7J 50 
A1B7J H18 H18 H  0 1 N N N N N N 29.636 25.910 4.565  -2.636  -1.975 0.707  H18 A1B7J 51 
A1B7J H19 H19 H  0 1 N N N N N N 29.395 27.017 5.959  -2.820  -0.856 2.079  H19 A1B7J 52 
A1B7J H20 H20 H  0 1 N N N N N N 30.518 26.851 2.611  -4.272  -2.026 -1.083 H20 A1B7J 53 
A1B7J H21 H21 H  0 1 N N N N N N 31.064 28.733 1.124  -6.610  -1.618 -1.735 H21 A1B7J 54 
A1B7J H22 H22 H  0 1 N N N N N N 28.910 31.396 3.703  -7.055  1.062  1.564  H22 A1B7J 55 
A1B7J H23 H23 H  0 1 N N N N N N 31.290 31.991 -0.212 -9.062  0.502  1.351  H23 A1B7J 56 
A1B7J H24 H24 H  0 1 N N N N N N 32.117 30.660 0.667  -8.541  1.857  0.321  H24 A1B7J 57 
A1B7J H25 H25 H  0 1 N N N N N N 30.653 30.315 -0.315 -10.034 0.969  -0.065 H25 A1B7J 58 
A1B7J H26 H26 H  0 1 N N N N N N 28.366 29.487 5.189  -4.715  0.651  2.208  H26 A1B7J 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 
A1B7J C8  O1  SING N N 1  
A1B7J O1  C5  SING N N 2  
A1B7J C4  C5  DOUB Y N 3  
A1B7J C4  C3  SING Y N 4  
A1B7J C5  C6  SING Y N 5  
A1B7J C25 O24 SING N N 6  
A1B7J C3  C2  DOUB Y N 7  
A1B7J O24 C23 SING N N 8  
A1B7J C6  C7  DOUB Y N 9  
A1B7J C22 C23 DOUB Y N 10 
A1B7J C22 C21 SING Y N 11 
A1B7J C23 C26 SING Y N 12 
A1B7J C2  C7  SING Y N 13 
A1B7J C2  C1  SING N N 14 
A1B7J C21 C20 DOUB Y N 15 
A1B7J C1  N07 SING N N 16 
A1B7J N07 C06 SING N N 17 
A1B7J C26 C27 DOUB Y N 18 
A1B7J C20 C27 SING Y N 19 
A1B7J C20 S19 SING N N 20 
A1B7J C06 C05 SING N N 21 
A1B7J C06 O17 DOUB N N 22 
A1B7J C05 C04 SING N N 23 
A1B7J C05 N18 SING N N 24 
A1B7J C04 N03 SING N N 25 
A1B7J O01 C02 DOUB N N 26 
A1B7J O28 S19 DOUB N N 27 
A1B7J S19 N18 SING N N 28 
A1B7J S19 O29 DOUB N N 29 
A1B7J N18 C30 SING N N 30 
A1B7J N03 C02 SING N N 31 
A1B7J N03 C31 SING N N 32 
A1B7J C02 C32 SING N N 33 
A1B7J C31 C30 SING N N 34 
A1B7J C32 CL1 SING N N 35 
A1B7J C21 H1  SING N N 36 
A1B7J C22 H2  SING N N 37 
A1B7J C25 H3  SING N N 38 
A1B7J C25 H4  SING N N 39 
A1B7J C25 H5  SING N N 40 
A1B7J C04 H6  SING N N 41 
A1B7J C04 H7  SING N N 42 
A1B7J C05 H8  SING N N 43 
A1B7J C26 H9  SING N N 44 
A1B7J C27 H10 SING N N 45 
A1B7J C30 H11 SING N N 46 
A1B7J C30 H12 SING N N 47 
A1B7J C31 H13 SING N N 48 
A1B7J C31 H14 SING N N 49 
A1B7J C32 H15 SING N N 50 
A1B7J C32 H16 SING N N 51 
A1B7J N07 H17 SING N N 52 
A1B7J C1  H18 SING N N 53 
A1B7J C1  H19 SING N N 54 
A1B7J C3  H20 SING N N 55 
A1B7J C4  H21 SING N N 56 
A1B7J C6  H22 SING N N 57 
A1B7J C8  H23 SING N N 58 
A1B7J C8  H24 SING N N 59 
A1B7J C8  H25 SING N N 60 
A1B7J 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 
A1B7J SMILES           ACDLabs              14.52   "O=S(=O)(c1ccc(OC)cc1)N1CCN(CC1C(=O)NCc1ccc(OC)cc1)C(=O)CCl"                                                                                                              
A1B7J 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" 
A1B7J InChIKey         InChI                1.06    SXQZEMXQTRNLRZ-HXUWFJFHSA-N                                                                                                                                               
A1B7J SMILES_CANONICAL CACTVS               3.385   "COc1ccc(CNC(=O)[C@H]2CN(CCN2[S](=O)(=O)c3ccc(OC)cc3)C(=O)CCl)cc1"                                                                                                        
A1B7J SMILES           CACTVS               3.385   "COc1ccc(CNC(=O)[CH]2CN(CCN2[S](=O)(=O)c3ccc(OC)cc3)C(=O)CCl)cc1"                                                                                                         
A1B7J SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccc(cc1)CNC(=O)[C@H]2CN(CCN2S(=O)(=O)c3ccc(cc3)OC)C(=O)CCl"                                                                                                          
A1B7J SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccc(cc1)CNC(=O)C2CN(CCN2S(=O)(=O)c3ccc(cc3)OC)C(=O)CCl"                                                                                                              
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1B7J "SYSTEMATIC NAME" ACDLabs              14.52   "(2R)-4-(chloroacetyl)-1-(4-methoxybenzene-1-sulfonyl)-N-[(4-methoxyphenyl)methyl]piperazine-2-carboxamide"           
A1B7J "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{R})-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 
A1B7J "Create component"              2025-04-01 RCSB 
A1B7J "Modify coordinates"            2025-04-11 RCSB 
A1B7J "Modify leaving atom flag"      2025-04-14 RCSB 
A1B7J "Modify leaving atom flag"      2025-04-15 RCSB 
A1B7J "Modify model coordinates code" 2025-04-15 RCSB 
A1B7J "Modify PCM"                    2025-05-07 PDBE 
A1B7J "Modify PCM"                    2025-12-10 RCSB 
A1B7J "Initial release"               2025-12-17 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1B7J 
_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      ? 
# 
