data_A1ADH
# 
_chem_comp.id                                    A1ADH 
_chem_comp.name                                  "4,4'-[carbonylbis(azanediylethane-2,1-diyl)]di(benzene-1-sulfonamide)" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H22 N4 O5 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-22 
_chem_comp.pdbx_modified_date                    2025-07-11 
_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                        426.510 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ADH 
_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        8VQ5 
_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 
A1ADH C2   C1  C 0 1 N N N N N N -5.624  6.869  11.150 -0.000  0.913  -0.001 C2   A1ADH 1  
A1ADH C5   C2  C 0 1 N N N N N N -6.773  8.704  10.034 -2.436  0.854  -0.001 C5   A1ADH 2  
A1ADH C6   C3  C 0 1 N N N N N N -7.004  8.490  8.574  -3.599  1.848  -0.001 C6   A1ADH 3  
A1ADH C13  C4  C 0 1 Y N N N N N -10.255 10.876 7.139  -7.298  -0.287 0.000  C13  A1ADH 4  
A1ADH C14  C5  C 0 1 Y N N N N N -10.485 9.576  7.552  -6.700  0.058  1.197  C14  A1ADH 5  
A1ADH C15  C6  C 0 1 Y N N N N N -9.426  8.819  8.017  -5.503  0.750  1.197  C15  A1ADH 6  
A1ADH O1   O1  O 0 1 N N N N N N -6.711  6.295  11.295 -0.000  -0.303 0.005  O1   A1ADH 7  
A1ADH N3   N1  N 0 1 N N N N N N -5.556  8.059  10.516 -1.167  1.587  -0.001 N3   A1ADH 8  
A1ADH N4   N2  N 0 1 N N N N N N -4.443  6.380  11.642 1.167   1.586  -0.001 N4   A1ADH 9  
A1ADH C7   C7  C 0 1 N N N N N N -4.347  5.127  12.392 2.436   0.854  -0.001 C7   A1ADH 10 
A1ADH C8   C8  C 0 1 N N N N N N -4.147  5.349  13.910 3.599   1.848  -0.001 C8   A1ADH 11 
A1ADH C9   C9  C 0 1 Y N N N N N -8.143  9.342  8.084  -4.904  1.095  -0.001 C9   A1ADH 12 
A1ADH C10  C10 C 0 1 Y N N N N N -4.654  4.177  14.717 4.904   1.094  -0.001 C10  A1ADH 13 
A1ADH C11  C11 C 0 1 Y N N N N N -7.934  10.650 7.671  -5.503  0.749  -1.198 C11  A1ADH 14 
A1ADH C12  C12 C 0 1 Y N N N N N -8.982  11.422 7.196  -6.697  0.053  -1.197 C12  A1ADH 15 
A1ADH C16  C13 C 0 1 Y N N N N N -3.793  3.146  15.062 5.502   0.748  -1.198 C16  A1ADH 16 
A1ADH C17  C14 C 0 1 Y N N N N N -4.241  2.043  15.772 6.700   0.057  -1.197 C17  A1ADH 17 
A1ADH C18  C15 C 0 1 Y N N N N N -5.569  1.968  16.141 7.298   -0.288 -0.000 C18  A1ADH 18 
A1ADH C19  C16 C 0 1 Y N N N N N -6.456  2.989  15.809 6.700   0.059  1.197  C19  A1ADH 19 
A1ADH C20  C17 C 0 1 Y N N N N N -5.992  4.085  15.102 5.505   0.754  1.196  C20  A1ADH 20 
A1ADH S21  S1  S 0 1 N N N N N N -11.563 11.803 6.404  -8.824  -1.169 0.001  S21  A1ADH 21 
A1ADH O22  O2  O 0 1 N N N N N N -10.994 13.070 5.996  -8.900  -1.841 -1.249 O22  A1ADH 22 
A1ADH O23  O3  O 0 1 N N N N N N -12.214 10.967 5.421  -8.899  -1.841 1.250  O23  A1ADH 23 
A1ADH N24  N3  N 0 1 N N N N N N -12.625 12.112 7.563  -10.040 -0.044 0.001  N24  A1ADH 24 
A1ADH S25  S2  S 0 1 N N N N N N -6.158  0.533  16.973 8.824   -1.170 0.000  S25  A1ADH 25 
A1ADH O26  O4  O 0 1 N N N N N N -5.569  0.569  18.314 8.899   -1.840 1.251  O26  A1ADH 26 
A1ADH O27  O5  O 0 1 N N N N N N -7.600  0.535  16.925 8.898   -1.843 -1.249 O27  A1ADH 27 
A1ADH N28  N4  N 0 1 N N N N N N -5.568  -0.797 16.333 10.040  -0.046 -0.002 N28  A1ADH 28 
A1ADH H5B  H1  H 0 1 N N N N N N -7.630  8.295  10.589 -2.494  0.228  0.890  H5B  A1ADH 29 
A1ADH H5A  H2  H 0 1 N N N N N N -6.696  9.785  10.223 -2.494  0.227  -0.890 H5A  A1ADH 30 
A1ADH H6A  H3  H 0 1 N N N N N N -6.091  8.756  8.021  -3.541  2.475  0.889  H6A  A1ADH 31 
A1ADH H6B  H4  H 0 1 N N N N N N -7.244  7.431  8.398  -3.541  2.474  -0.891 H6B  A1ADH 32 
A1ADH H14  H5  H 0 1 N N N N N N -11.480 9.158  7.512  -7.167  -0.212 2.133  H14  A1ADH 33 
A1ADH H15  H6  H 0 1 N N N N N N -9.601  7.801  8.334  -5.035  1.021  2.132  H15  A1ADH 34 
A1ADH H3   H7  H 0 1 N N N N N N -4.669  8.500  10.376 -1.167  2.556  -0.001 H3   A1ADH 35 
A1ADH H4   H8  H 0 1 N N N N N N -3.607  6.904  11.481 1.167   2.556  -0.001 H4   A1ADH 36 
A1ADH H7A  H9  H 0 1 N N N N N N -5.274  4.555  12.240 2.493   0.228  0.890  H7A  A1ADH 37 
A1ADH H7B  H10 H 0 1 N N N N N N -3.493  4.551  12.006 2.493   0.227  -0.890 H7B  A1ADH 38 
A1ADH H8B  H11 H 0 1 N N N N N N -3.074  5.484  14.112 3.541   2.474  -0.891 H8B  A1ADH 39 
A1ADH H8A  H12 H 0 1 N N N N N N -4.694  6.254  14.213 3.541   2.475  0.888  H8A  A1ADH 40 
A1ADH H11  H13 H 0 1 N N N N N N -6.941  11.072 7.720  -5.035  1.019  -2.133 H11  A1ADH 41 
A1ADH H12  H14 H 0 1 N N N N N N -8.809  12.438 6.874  -7.165  -0.217 -2.132 H12  A1ADH 42 
A1ADH H16  H15 H 0 1 N N N N N N -2.754  3.204  14.772 5.035   1.018  -2.133 H16  A1ADH 43 
A1ADH H17  H16 H 0 1 N N N N N N -3.557  1.249  16.034 7.167   -0.214 -2.133 H17  A1ADH 44 
A1ADH H19  H17 H 0 1 N N N N N N -7.494  2.926  16.100 7.168   -0.210 2.132  H19  A1ADH 45 
A1ADH H20  H18 H 0 1 N N N N N N -6.676  4.880  14.845 5.038   1.026  2.132  H20  A1ADH 46 
A1ADH H24B H19 H 0 0 N N N N N N -13.387 12.639 7.186  -10.890 -0.249 -0.419 H24B A1ADH 47 
A1ADH H24A H20 H 0 0 N N N N N N -12.969 11.251 7.938  -9.902  0.819  0.421  H24A A1ADH 48 
A1ADH H28B H21 H 0 0 N N N N N N -5.922  -1.591 16.828 10.890  -0.250 0.418  H28B A1ADH 49 
A1ADH H28A H22 H 0 0 N N N N N N -5.841  -0.854 15.373 9.902   0.817  -0.423 H28A A1ADH 50 
# 
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 
A1ADH O1  C2   DOUB N N 1  
A1ADH C2  N3   SING N N 2  
A1ADH C2  N4   SING N N 3  
A1ADH N3  C5   SING N N 4  
A1ADH C5  C6   SING N N 5  
A1ADH N4  C7   SING N N 6  
A1ADH C7  C8   SING N N 7  
A1ADH C6  C9   SING N N 8  
A1ADH C8  C10  SING N N 9  
A1ADH C9  C11  DOUB Y N 10 
A1ADH C11 C12  SING Y N 11 
A1ADH C12 C13  DOUB Y N 12 
A1ADH C13 C14  SING Y N 13 
A1ADH C14 C15  DOUB Y N 14 
A1ADH C15 C9   SING Y N 15 
A1ADH C10 C16  DOUB Y N 16 
A1ADH C16 C17  SING Y N 17 
A1ADH C17 C18  DOUB Y N 18 
A1ADH C18 C19  SING Y N 19 
A1ADH C19 C20  DOUB Y N 20 
A1ADH C20 C10  SING Y N 21 
A1ADH C13 S21  SING N N 22 
A1ADH S21 O22  DOUB N N 23 
A1ADH S21 O23  DOUB N N 24 
A1ADH S21 N24  SING N N 25 
A1ADH C18 S25  SING N N 26 
A1ADH S25 O26  DOUB N N 27 
A1ADH S25 O27  DOUB N N 28 
A1ADH S25 N28  SING N N 29 
A1ADH C5  H5B  SING N N 30 
A1ADH C5  H5A  SING N N 31 
A1ADH C6  H6A  SING N N 32 
A1ADH C6  H6B  SING N N 33 
A1ADH C14 H14  SING N N 34 
A1ADH C15 H15  SING N N 35 
A1ADH N3  H3   SING N N 36 
A1ADH N4  H4   SING N N 37 
A1ADH C7  H7A  SING N N 38 
A1ADH C7  H7B  SING N N 39 
A1ADH C8  H8B  SING N N 40 
A1ADH C8  H8A  SING N N 41 
A1ADH C11 H11  SING N N 42 
A1ADH C12 H12  SING N N 43 
A1ADH C16 H16  SING N N 44 
A1ADH C17 H17  SING N N 45 
A1ADH C19 H19  SING N N 46 
A1ADH C20 H20  SING N N 47 
A1ADH N24 H24B SING N N 48 
A1ADH N24 H24A SING N N 49 
A1ADH N28 H28B SING N N 50 
A1ADH N28 H28A SING N N 51 
# 
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 
A1ADH SMILES           ACDLabs              12.01 "O=S(N)(=O)c1ccc(CCNC(=O)NCCc2ccc(cc2)S(N)(=O)=O)cc1"                                                                                                          
A1ADH InChI            InChI                1.06  "InChI=1S/C17H22N4O5S2/c18-27(23,24)15-5-1-13(2-6-15)9-11-20-17(22)21-12-10-14-3-7-16(8-4-14)28(19,25)26/h1-8H,9-12H2,(H2,18,23,24)(H2,19,25,26)(H2,20,21,22)" 
A1ADH InChIKey         InChI                1.06  MBLSTXDMAAHFCE-UHFFFAOYSA-N                                                                                                                                    
A1ADH SMILES_CANONICAL CACTVS               3.385 "N[S](=O)(=O)c1ccc(CCNC(=O)NCCc2ccc(cc2)[S](N)(=O)=O)cc1"                                                                                                      
A1ADH SMILES           CACTVS               3.385 "N[S](=O)(=O)c1ccc(CCNC(=O)NCCc2ccc(cc2)[S](N)(=O)=O)cc1"                                                                                                      
A1ADH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CCNC(=O)NCCc2ccc(cc2)S(=O)(=O)N)S(=O)(=O)N"                                                                                                          
A1ADH SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CCNC(=O)NCCc2ccc(cc2)S(=O)(=O)N)S(=O)(=O)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 
A1ADH "SYSTEMATIC NAME" ACDLabs              12.01 "4,4'-[carbonylbis(azanediylethane-2,1-diyl)]di(benzene-1-sulfonamide)" 
A1ADH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1,3-bis[2-(4-sulfamoylphenyl)ethyl]urea"                               
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ADH "Create component" 2024-01-22 RCSB 
A1ADH "Initial release"  2025-07-16 RCSB 
# 
