data_A1A1Z
# 
_chem_comp.id                                    A1A1Z 
_chem_comp.name                                  "N-{[4-(2-amino-1H-imidazol-4-yl)phenyl]methyl}-2-[4-(benzenesulfonamido)phenyl]acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H23 N5 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-13 
_chem_comp.pdbx_modified_date                    2025-04-11 
_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                        461.536 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A1Z 
_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        9D40 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1A1Z C1  C1  C 0 1 Y N N N N N 17.939 5.466  43.498 -10.221 1.048  0.681  C1  A1A1Z 1  
A1A1Z C2  C2  C 0 1 Y N N N N N 16.255 6.094  42.229 -8.306  0.378  -0.098 C2  A1A1Z 2  
A1A1Z C3  C3  C 0 1 Y N N N N N 15.058 6.797  41.844 -6.915  -0.137 -0.145 C3  A1A1Z 3  
A1A1Z C4  C4  C 0 1 Y N N N N N 14.475 6.523  40.603 -6.244  -0.447 1.036  C4  A1A1Z 4  
A1A1Z N2  N1  N 0 1 Y N N N N N 16.897 6.304  43.445 -9.039  0.594  1.022  N2  A1A1Z 5  
A1A1Z O1  O1  O 0 1 N N N N N N 12.031 7.842  49.473 8.027   -1.496 0.239  O1  A1A1Z 6  
A1A1Z O2  O2  O 0 1 N N N N N N 10.542 8.882  51.051 6.255   -0.945 1.914  O2  A1A1Z 7  
A1A1Z O3  O3  O 0 1 N N N N N N 10.055 10.531 42.083 -0.224  -1.865 -0.334 O3  A1A1Z 8  
A1A1Z C10 C5  C 0 1 Y N N N N N 8.973  9.153  44.473 1.737   -0.096 -0.274 C10 A1A1Z 9  
A1A1Z C11 C6  C 0 1 Y N N N N N 10.092 8.423  44.963 2.365   -0.274 -1.493 C11 A1A1Z 10 
A1A1Z C12 C7  C 0 1 Y N N N N N 10.554 8.501  46.291 3.661   -0.748 -1.540 C12 A1A1Z 11 
A1A1Z C13 C8  C 0 1 Y N N N N N 9.913  9.341  47.237 4.334   -1.046 -0.361 C13 A1A1Z 12 
A1A1Z C14 C9  C 0 1 Y N N N N N 9.580  6.904  49.750 6.947   0.822  0.200  C14 A1A1Z 13 
A1A1Z C15 C10 C 0 1 Y N N N N N 9.802  5.786  48.920 6.238   1.766  0.918  C15 A1A1Z 14 
A1A1Z C16 C11 C 0 1 Y N N N N N 8.959  4.670  48.862 6.362   3.107  0.607  C16 A1A1Z 15 
A1A1Z C17 C12 C 0 1 Y N N N N N 7.811  4.603  49.637 7.196   3.504  -0.421 C17 A1A1Z 16 
A1A1Z C18 C13 C 0 1 Y N N N N N 7.563  5.685  50.476 7.907   2.560  -1.138 C18 A1A1Z 17 
A1A1Z C19 C14 C 0 1 Y N N N N N 8.431  6.772  50.515 7.781   1.219  -0.829 C19 A1A1Z 18 
A1A1Z C20 C15 C 0 1 Y N N N N N 8.815  10.042 46.736 3.700   -0.865 0.861  C20 A1A1Z 19 
A1A1Z C21 C16 C 0 1 Y N N N N N 8.358  9.962  45.420 2.403   -0.391 0.901  C21 A1A1Z 20 
A1A1Z C22 C17 C 0 1 Y N N N N N 13.182 8.342  42.175 -4.985  -0.799 -1.409 C22 A1A1Z 21 
A1A1Z C23 C18 C 0 1 Y N N N N N 14.375 7.766  42.618 -6.278  -0.319 -1.372 C23 A1A1Z 22 
A1A1Z C24 C19 C 0 1 Y N N N N N 16.915 5.081  41.571 -9.068  0.716  -1.167 C24 A1A1Z 23 
A1A1Z C5  C20 C 0 1 Y N N N N N 13.301 7.138  40.146 -4.950  -0.926 0.986  C5  A1A1Z 24 
A1A1Z C6  C21 C 0 1 Y N N N N N 12.631 8.080  40.912 -4.321  -1.099 -0.234 C6  A1A1Z 25 
A1A1Z C7  C22 C 0 1 N N N N N N 11.342 8.696  40.370 -2.908  -1.622 -0.282 C7  A1A1Z 26 
A1A1Z C8  C23 C 0 1 N N N N N N 9.665  9.416  42.096 -0.642  -0.728 -0.270 C8  A1A1Z 27 
A1A1Z C9  C24 C 0 1 N N N N N N 8.512  9.049  43.064 0.324   0.428  -0.226 C9  A1A1Z 28 
A1A1Z N1  N2  N 0 1 N N N N N N 18.848 5.322  44.496 -11.240 1.382  1.556  N1  A1A1Z 29 
A1A1Z N3  N3  N 0 1 N N N N N N 10.245 8.422  41.284 -1.969  -0.499 -0.238 N3  A1A1Z 30 
A1A1Z N4  N4  N 0 1 N N N N N N 10.307 9.493  48.627 5.645   -1.526 -0.406 N4  A1A1Z 31 
A1A1Z N5  N5  N 0 1 Y N N N N N 17.987 4.687  42.335 -10.278 1.141  -0.675 N5  A1A1Z 32 
A1A1Z S1  S1  S 0 1 N N N N N N 10.713 8.287  49.775 6.795   -0.887 0.600  S1  A1A1Z 33 
A1A1Z H3  H1  H 0 1 N N N N N N 14.955 5.798  39.962 -6.734  -0.312 1.989  H3  A1A1Z 34 
A1A1Z H10 H3  H 0 1 N N N N N N 10.616 7.773  44.278 1.841   -0.043 -2.408 H10 A1A1Z 35 
A1A1Z H11 H4  H 0 1 N N N N N N 11.408 7.913  46.593 4.151   -0.888 -2.492 H11 A1A1Z 36 
A1A1Z H13 H5  H 0 1 N N N N N N 10.678 5.791  48.289 5.586   1.456  1.721  H13 A1A1Z 37 
A1A1Z H14 H6  H 0 1 N N N N N N 9.206  3.850  48.204 5.806   3.845  1.167  H14 A1A1Z 38 
A1A1Z H15 H7  H 0 1 N N N N N N 7.144  3.755  49.592 7.293   4.552  -0.664 H15 A1A1Z 39 
A1A1Z H16 H8  H 0 1 N N N N N N 6.685  5.681  51.105 8.558   2.870  -1.942 H16 A1A1Z 40 
A1A1Z H17 H9  H 0 1 N N N N N N 8.191  7.576  51.195 8.336   0.481  -1.390 H17 A1A1Z 41 
A1A1Z H18 H10 H 0 1 N N N N N N 8.282  10.692 47.414 4.219   -1.096 1.779  H18 A1A1Z 42 
A1A1Z H19 H11 H 0 1 N N N N N N 7.499  10.548 45.128 1.909   -0.250 1.851  H19 A1A1Z 43 
A1A1Z H20 H12 H 0 1 N N N N N N 12.660 9.020  42.835 -4.490  -0.940 -2.359 H20 A1A1Z 44 
A1A1Z H21 H13 H 0 1 N N N N N N 14.785 8.066  43.571 -6.795  -0.085 -2.290 H21 A1A1Z 45 
A1A1Z H22 H14 H 0 1 N N N N N N 16.637 4.665  40.614 -8.780  0.661  -2.207 H22 A1A1Z 46 
A1A1Z H4  H15 H 0 1 N N N N N N 12.909 6.872  39.175 -4.429  -1.167 1.901  H4  A1A1Z 47 
A1A1Z H6  H16 H 0 1 N N N N N N 11.471 9.784  40.269 -2.733  -2.275 0.574  H6  A1A1Z 48 
A1A1Z H5  H17 H 0 1 N N N N N N 11.115 8.261  39.386 -2.760  -2.185 -1.204 H5  A1A1Z 49 
A1A1Z H8  H18 H 0 1 N N N N N N 8.184  8.018  42.864 0.176   0.990  0.696  H8  A1A1Z 50 
A1A1Z H9  H19 H 0 1 N N N N N N 7.670  9.739  42.905 0.149   1.080  -1.081 H9  A1A1Z 51 
A1A1Z H1  H20 H 0 1 N N N N N N 18.634 5.958  45.237 -11.109 1.286  2.513  H1  A1A1Z 52 
A1A1Z H2  H21 H 0 1 N N N N N N 18.817 4.384  44.842 -12.085 1.711  1.213  H2  A1A1Z 53 
A1A1Z H7  H22 H 0 1 N N N N N N 9.888  7.490  41.338 -2.303  0.410  -0.187 H7  A1A1Z 54 
A1A1Z H12 H23 H 0 1 N N N N N N 11.113 10.084 48.593 5.881   -2.233 -1.026 H12 A1A1Z 55 
A1A1Z H23 H24 H 0 1 N N N N N N 18.664 3.987  42.107 -11.034 1.451  -1.199 H23 A1A1Z 56 
# 
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 
A1A1Z C1  N1  SING N N 1  
A1A1Z C1  N2  DOUB Y N 2  
A1A1Z C1  N5  SING Y N 3  
A1A1Z C10 C11 DOUB Y N 4  
A1A1Z C10 C21 SING Y N 5  
A1A1Z C10 C9  SING N N 6  
A1A1Z C11 C12 SING Y N 7  
A1A1Z C12 C13 DOUB Y N 8  
A1A1Z C13 C20 SING Y N 9  
A1A1Z C13 N4  SING N N 10 
A1A1Z C14 C15 DOUB Y N 11 
A1A1Z C14 C19 SING Y N 12 
A1A1Z C14 S1  SING N N 13 
A1A1Z C15 C16 SING Y N 14 
A1A1Z C16 C17 DOUB Y N 15 
A1A1Z C17 C18 SING Y N 16 
A1A1Z C18 C19 DOUB Y N 17 
A1A1Z C2  C24 DOUB Y N 18 
A1A1Z C2  C3  SING N N 19 
A1A1Z C2  N2  SING Y N 20 
A1A1Z C20 C21 DOUB Y N 21 
A1A1Z C22 C23 DOUB Y N 22 
A1A1Z C22 C6  SING Y N 23 
A1A1Z C23 C3  SING Y N 24 
A1A1Z C24 N5  SING Y N 25 
A1A1Z C3  C4  DOUB Y N 26 
A1A1Z C4  C5  SING Y N 27 
A1A1Z C5  C6  DOUB Y N 28 
A1A1Z C6  C7  SING N N 29 
A1A1Z C7  N3  SING N N 30 
A1A1Z C8  C9  SING N N 31 
A1A1Z C8  N3  SING N N 32 
A1A1Z C8  O3  DOUB N N 33 
A1A1Z N4  S1  SING N N 34 
A1A1Z O1  S1  DOUB N N 35 
A1A1Z O2  S1  DOUB N N 36 
A1A1Z C4  H3  SING N N 37 
A1A1Z C11 H10 SING N N 38 
A1A1Z C12 H11 SING N N 39 
A1A1Z C15 H13 SING N N 40 
A1A1Z C16 H14 SING N N 41 
A1A1Z C17 H15 SING N N 42 
A1A1Z C18 H16 SING N N 43 
A1A1Z C19 H17 SING N N 44 
A1A1Z C20 H18 SING N N 45 
A1A1Z C21 H19 SING N N 46 
A1A1Z C22 H20 SING N N 47 
A1A1Z C23 H21 SING N N 48 
A1A1Z C24 H22 SING N N 49 
A1A1Z C5  H4  SING N N 50 
A1A1Z C7  H6  SING N N 51 
A1A1Z C7  H5  SING N N 52 
A1A1Z C9  H8  SING N N 53 
A1A1Z C9  H9  SING N N 54 
A1A1Z N1  H1  SING N N 55 
A1A1Z N1  H2  SING N N 56 
A1A1Z N3  H7  SING N N 57 
A1A1Z N4  H12 SING N N 58 
A1A1Z N5  H23 SING N N 59 
# 
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 
A1A1Z SMILES           ACDLabs              12.01 "Nc1nc(c[NH]1)c1ccc(CNC(=O)Cc2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1"                                                                                                             
A1A1Z InChI            InChI                1.06  "InChI=1S/C24H23N5O3S/c25-24-27-16-22(28-24)19-10-6-18(7-11-19)15-26-23(30)14-17-8-12-20(13-9-17)29-33(31,32)21-4-2-1-3-5-21/h1-13,16,29H,14-15H2,(H,26,30)(H3,25,27,28)" 
A1A1Z InChIKey         InChI                1.06  SVDHOWDKPFNTMO-UHFFFAOYSA-N                                                                                                                                               
A1A1Z SMILES_CANONICAL CACTVS               3.385 "Nc1[nH]cc(n1)c2ccc(CNC(=O)Cc3ccc(N[S](=O)(=O)c4ccccc4)cc3)cc2"                                                                                                           
A1A1Z SMILES           CACTVS               3.385 "Nc1[nH]cc(n1)c2ccc(CNC(=O)Cc3ccc(N[S](=O)(=O)c4ccccc4)cc3)cc2"                                                                                                           
A1A1Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)CC(=O)NCc3ccc(cc3)c4c[nH]c(n4)N"                                                                                                           
A1A1Z SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2)CC(=O)NCc3ccc(cc3)c4c[nH]c(n4)N"                                                                                                           
# 
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 
A1A1Z "SYSTEMATIC NAME" ACDLabs              12.01 "N-{[4-(2-amino-1H-imidazol-4-yl)phenyl]methyl}-2-[4-(benzenesulfonamido)phenyl]acetamide"          
A1A1Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[[4-(2-azanyl-1~{H}-imidazol-4-yl)phenyl]methyl]-2-[4-(phenylsulfonylamino)phenyl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A1Z "Create component" 2024-08-13 RCSB 
A1A1Z "Initial release"  2025-04-16 RCSB 
# 
