data_A1L9C
# 
_chem_comp.id                                    A1L9C 
_chem_comp.name                                  "~{N}-[4-[4-[3,4,5-tris(oxidanyl)phenyl]carbonylpiperazin-1-yl]sulfonylphenyl]ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H21 N3 O7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-28 
_chem_comp.pdbx_modified_date                    2025-05-09 
_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                        435.451 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L9C 
_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        9UOA 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L9C N1  N1  N 0 1 N N N N N N 8.902  13.036 3.192  -0.507 -1.356 0.103  N1  A1L9C 1  
A1L9C C4  C1  C 0 1 Y N N N N N 14.745 14.182 3.904  4.879  0.699  -1.491 C4  A1L9C 2  
A1L9C C5  C2  C 0 1 Y N N N N N 13.556 13.445 3.872  4.188  -0.167 -0.641 C5  A1L9C 3  
A1L9C C6  C3  C 0 1 N N N N N N 12.732 13.500 2.740  3.259  -1.168 -1.202 C6  A1L9C 4  
A1L9C C7  C4  C 0 1 N N N N N N 10.724 13.117 1.456  1.279  -2.595 -1.006 C7  A1L9C 5  
A1L9C C8  C5  C 0 1 N N N N N N 10.933 11.750 3.402  1.793  -0.831 0.726  C8  A1L9C 6  
A1L9C C10 C6  C 0 1 N N N N N N 9.841  12.453 4.167  0.367  -0.281 0.593  C10 A1L9C 7  
A1L9C C13 C7  C 0 1 Y N N N N N 6.986  15.729 2.265  -3.954 -1.242 -0.730 C13 A1L9C 8  
A1L9C C15 C8  C 0 1 Y N N N N N 6.178  16.346 1.333  -4.995 -0.470 -1.208 C15 A1L9C 9  
A1L9C C17 C9  C 0 1 N N N N N N 3.122  16.174 -0.575 -7.064 2.280  -0.248 C17 A1L9C 10 
A1L9C N   N2  N 0 1 N N N N N N 11.599 12.758 2.555  2.150  -1.516 -0.519 N   A1L9C 11 
A1L9C C   C10 C 0 1 Y N N N N N 13.159 12.809 5.034  4.378  -0.086 0.740  C   A1L9C 12 
A1L9C O   O1  O 0 1 N N N N N N 13.560 12.091 7.260  5.434  0.932  2.608  O   A1L9C 13 
A1L9C C1  C11 C 0 1 Y N N N N N 13.933 12.785 6.153  5.248  0.852  1.263  C1  A1L9C 14 
A1L9C C11 C12 C 0 1 Y N N N N N 6.583  14.582 2.935  -3.191 -0.794 0.333  C11 A1L9C 15 
A1L9C C12 C13 C 0 1 Y N N N N N 5.388  13.976 2.607  -3.464 0.429  0.917  C12 A1L9C 16 
A1L9C C14 C14 C 0 1 Y N N N N N 4.606  14.589 1.647  -4.500 1.208  0.441  C14 A1L9C 17 
A1L9C C16 C15 C 0 1 Y N N N N N 4.949  15.794 1.021  -5.275 0.757  -0.619 C16 A1L9C 18 
A1L9C C18 C16 C 0 1 N N N N N N 2.329  14.906 -0.225 -8.266 3.039  -0.749 C18 A1L9C 19 
A1L9C C2  C17 C 0 1 Y N N N N N 15.116 13.476 6.159  5.937  1.714  0.414  C2  A1L9C 20 
A1L9C C3  C18 C 0 1 Y N N N N N 15.545 14.166 5.049  5.749  1.635  -0.964 C3  A1L9C 21 
A1L9C C9  C19 C 0 1 N N N N N N 9.604  13.882 2.175  -0.147 -2.049 -1.142 C9  A1L9C 22 
A1L9C N2  N3  N 0 1 N N N N N N 4.292  16.470 0.055  -6.328 1.541  -1.102 N2  A1L9C 23 
A1L9C O1  O2  O 0 1 N N N N N N 15.866 13.474 7.270  6.792  2.635  0.930  O1  A1L9C 24 
A1L9C O2  O3  O 0 1 N N N N N N 16.742 14.800 5.173  6.427  2.475  -1.791 O2  A1L9C 25 
A1L9C O3  O4  O 0 1 N N N N N N 13.007 14.375 1.920  3.493  -1.678 -2.281 O3  A1L9C 26 
A1L9C O4  O5  O 0 1 N N N N N N 8.183  14.911 4.988  -2.164 -3.124 0.572  O4  A1L9C 27 
A1L9C O5  O6  O 0 1 N N N N N N 6.817  12.820 4.870  -1.653 -1.381 2.289  O5  A1L9C 28 
A1L9C O6  O7  O 0 1 N N N N N N 2.667  16.928 -1.435 -6.759 2.335  0.925  O6  A1L9C 29 
A1L9C S   S1  S 0 1 N N N N N N 7.620  13.842 4.055  -1.868 -1.785 0.943  S   A1L9C 30 
A1L9C H1  H1  H 0 1 N N N N N N 15.044 14.763 3.044  4.738  0.635  -2.560 H1  A1L9C 31 
A1L9C H2  H2  H 0 1 N N N N N N 10.334 12.223 0.947  1.633  -2.941 -1.977 H2  A1L9C 32 
A1L9C H3  H3  H 0 1 N N N N N N 11.241 13.758 0.727  1.288  -3.421 -0.295 H3  A1L9C 33 
A1L9C H4  H4  H 0 1 N N N N N N 10.501 10.957 2.774  2.487  -0.009 0.901  H4  A1L9C 34 
A1L9C H5  H5  H 0 1 N N N N N N 11.658 11.309 4.102  1.839  -1.532 1.559  H5  A1L9C 35 
A1L9C H6  H6  H 0 1 N N N N N N 10.275 13.250 4.789  0.359  0.548  -0.115 H6  A1L9C 36 
A1L9C H7  H7  H 0 1 N N N N N N 9.313  11.733 4.809  0.015  0.062  1.566  H7  A1L9C 37 
A1L9C H8  H8  H 0 1 N N N N N N 7.958  16.149 2.479  -3.739 -2.197 -1.184 H8  A1L9C 38 
A1L9C H9  H9  H 0 1 N N N N N N 6.503  17.255 0.849  -5.591 -0.820 -2.038 H9  A1L9C 39 
A1L9C H10 H10 H 0 1 N N N N N N 12.200 12.313 5.054  3.844  -0.754 1.400  H10 A1L9C 40 
A1L9C H11 H11 H 0 1 N N N N N N 14.221 12.191 7.935  6.149  0.372  2.940  H11 A1L9C 41 
A1L9C H12 H12 H 0 1 N N N N N N 5.076  13.058 3.082  -2.866 0.775  1.748  H12 A1L9C 42 
A1L9C H13 H13 H 0 1 N N N N N N 3.679  14.113 1.364  -4.713 2.163  0.898  H13 A1L9C 43 
A1L9C H14 H14 H 0 1 N N N N N N 1.416  14.863 -0.837 -8.983 2.340  -1.179 H14 A1L9C 44 
A1L9C H15 H15 H 0 1 N N N N N N 2.948  14.019 -0.427 -8.730 3.574  0.079  H15 A1L9C 45 
A1L9C H16 H16 H 0 1 N N N N N N 2.056  14.927 0.840  -7.952 3.752  -1.512 H16 A1L9C 46 
A1L9C H17 H17 H 0 1 N N N N N N 10.041 14.755 2.682  -0.840 -2.873 -1.315 H17 A1L9C 47 
A1L9C H18 H18 H 0 1 N N N N N N 8.870  14.220 1.428  -0.193 -1.349 -1.976 H18 A1L9C 48 
A1L9C H19 H19 H 0 1 N N N N N N 4.732  17.317 -0.243 -6.529 1.554  -2.050 H19 A1L9C 49 
A1L9C H20 H20 H 0 1 N N N N N N 15.437 12.957 7.942  7.701  2.319  1.024  H20 A1L9C 50 
A1L9C H21 H21 H 0 1 N N N N N N 17.096 14.643 6.041  5.963  3.302  -1.978 H21 A1L9C 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 
A1L9C O6  C17 DOUB N N 1  
A1L9C C17 C18 SING N N 2  
A1L9C C17 N2  SING N N 3  
A1L9C N2  C16 SING N N 4  
A1L9C C16 C15 DOUB Y N 5  
A1L9C C16 C14 SING Y N 6  
A1L9C C15 C13 SING Y N 7  
A1L9C C7  C9  SING N N 8  
A1L9C C7  N   SING N N 9  
A1L9C C14 C12 DOUB Y N 10 
A1L9C O3  C6  DOUB N N 11 
A1L9C C9  N1  SING N N 12 
A1L9C C13 C11 DOUB Y N 13 
A1L9C N   C6  SING N N 14 
A1L9C N   C8  SING N N 15 
A1L9C C12 C11 SING Y N 16 
A1L9C C6  C5  SING N N 17 
A1L9C C11 S   SING N N 18 
A1L9C N1  S   SING N N 19 
A1L9C N1  C10 SING N N 20 
A1L9C C8  C10 SING N N 21 
A1L9C C5  C4  DOUB Y N 22 
A1L9C C5  C   SING Y N 23 
A1L9C C4  C3  SING Y N 24 
A1L9C S   O5  DOUB N N 25 
A1L9C S   O4  DOUB N N 26 
A1L9C C   C1  DOUB Y N 27 
A1L9C C3  O2  SING N N 28 
A1L9C C3  C2  DOUB Y N 29 
A1L9C C1  C2  SING Y N 30 
A1L9C C1  O   SING N N 31 
A1L9C C2  O1  SING N N 32 
A1L9C C4  H1  SING N N 33 
A1L9C C7  H2  SING N N 34 
A1L9C C7  H3  SING N N 35 
A1L9C C8  H4  SING N N 36 
A1L9C C8  H5  SING N N 37 
A1L9C C10 H6  SING N N 38 
A1L9C C10 H7  SING N N 39 
A1L9C C13 H8  SING N N 40 
A1L9C C15 H9  SING N N 41 
A1L9C C   H10 SING N N 42 
A1L9C O   H11 SING N N 43 
A1L9C C12 H12 SING N N 44 
A1L9C C14 H13 SING N N 45 
A1L9C C18 H14 SING N N 46 
A1L9C C18 H15 SING N N 47 
A1L9C C18 H16 SING N N 48 
A1L9C C9  H17 SING N N 49 
A1L9C C9  H18 SING N N 50 
A1L9C N2  H19 SING N N 51 
A1L9C O1  H20 SING N N 52 
A1L9C O2  H21 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 
A1L9C InChI            InChI                1.06  "InChI=1S/C19H21N3O7S/c1-12(23)20-14-2-4-15(5-3-14)30(28,29)22-8-6-21(7-9-22)19(27)13-10-16(24)18(26)17(25)11-13/h2-5,10-11,24-26H,6-9H2,1H3,(H,20,23)" 
A1L9C InChIKey         InChI                1.06  NFOKZCLOJWTFRN-UHFFFAOYSA-N                                                                                                                             
A1L9C SMILES_CANONICAL CACTVS               3.385 "CC(=O)Nc1ccc(cc1)[S](=O)(=O)N2CCN(CC2)C(=O)c3cc(O)c(O)c(O)c3"                                                                                          
A1L9C SMILES           CACTVS               3.385 "CC(=O)Nc1ccc(cc1)[S](=O)(=O)N2CCN(CC2)C(=O)c3cc(O)c(O)c(O)c3"                                                                                          
A1L9C SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)c3cc(c(c(c3)O)O)O"                                                                                            
A1L9C SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)Nc1ccc(cc1)S(=O)(=O)N2CCN(CC2)C(=O)c3cc(c(c(c3)O)O)O"                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1L9C 
_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        "~{N}-[4-[4-[3,4,5-tris(oxidanyl)phenyl]carbonylpiperazin-1-yl]sulfonylphenyl]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 
A1L9C "Create component" 2025-04-28 PDBJ 
A1L9C "Initial release"  2025-05-14 RCSB 
# 
