data_A1B8D
# 
_chem_comp.id                                    A1B8D 
_chem_comp.name                                  "N-(2,1,3-benzoxadiazol-4-yl)-3-(4-methoxybenzene-1-sulfonamido)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H16 N4 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-10 
_chem_comp.pdbx_modified_date                    2025-07-04 
_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                        424.430 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B8D 
_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        9O53 
_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 
A1B8D C1  C1  C 0 1 N N N N N N 149.680 159.984 156.259 3.141  -5.012 -0.661 C1  A1B8D 1  
A1B8D C2  C2  C 0 1 Y N N N N N 149.395 162.234 155.480 3.675  -2.975 0.444  C2  A1B8D 2  
A1B8D C3  C3  C 0 1 Y N N N N N 150.271 162.809 156.434 4.012  -2.239 1.570  C3  A1B8D 3  
A1B8D O1  O1  O 0 1 N N N N N N 149.294 160.886 155.234 3.486  -4.318 0.540  O1  A1B8D 4  
A1B8D O2  O2  O 0 1 N N N N N N 150.727 167.191 156.743 5.242  1.846  1.131  O2  A1B8D 5  
A1B8D O3  O3  O 0 1 N N N N N N 149.024 167.441 154.849 4.498  1.780  -1.254 O3  A1B8D 6  
A1B8D C11 C4  C 0 1 N N N N N N 145.650 164.828 160.810 -1.904 1.145  0.352  C11 A1B8D 7  
A1B8D C12 C5  C 0 1 Y N N N N N 143.295 164.263 160.204 -4.194 0.528  0.247  C12 A1B8D 8  
A1B8D C13 C6  C 0 1 Y N N N N N 142.709 164.034 161.469 -4.508 0.990  1.492  C13 A1B8D 9  
A1B8D C14 C7  C 0 1 Y N N N N N 141.442 163.446 161.577 -5.688 0.617  2.139  C14 A1B8D 10 
A1B8D C15 C8  C 0 1 Y N N N N N 140.731 163.067 160.427 -6.595 -0.222 1.582  C15 A1B8D 11 
A1B8D C16 C9  C 0 1 Y N N N N N 141.297 163.280 159.182 -6.368 -0.755 0.300  C16 A1B8D 12 
A1B8D C17 C10 C 0 1 Y N N N N N 142.587 163.881 159.070 -5.123 -0.379 -0.416 C17 A1B8D 13 
A1B8D C18 C11 C 0 1 Y N N N N N 146.988 165.969 158.998 0.525  1.689  0.436  C18 A1B8D 14 
A1B8D C19 C12 C 0 1 Y N N N N N 148.582 164.469 154.905 3.716  -0.973 -0.874 C19 A1B8D 15 
A1B8D C20 C13 C 0 1 Y N N N N N 148.556 163.074 154.724 3.527  -2.339 -0.780 C20 A1B8D 16 
A1B8D C10 C14 C 0 1 Y N N N N N 146.883 165.522 160.328 -0.624 1.455  -0.320 C10 A1B8D 17 
A1B8D C4  C15 C 0 1 Y N N N N N 150.301 164.205 156.618 4.205  -0.874 1.470  C4  A1B8D 18 
A1B8D C5  C16 C 0 1 Y N N N N N 149.455 165.025 155.853 4.062  -0.243 0.248  C5  A1B8D 19 
A1B8D C6  C17 C 0 1 Y N N N N N 148.156 166.619 158.551 1.720  1.984  -0.202 C6  A1B8D 20 
A1B8D C7  C18 C 0 1 Y N N N N N 149.223 166.817 159.445 1.770  2.046  -1.590 C7  A1B8D 21 
A1B8D C8  C19 C 0 1 Y N N N N N 149.129 166.370 160.771 0.632  1.813  -2.339 C8  A1B8D 22 
A1B8D C9  C20 C 0 1 Y N N N N N 147.963 165.724 161.210 -0.562 1.513  -1.713 C9  A1B8D 23 
A1B8D N1  N1  N 0 1 N N N N N N 148.235 167.057 157.231 2.873  2.220  0.550  N1  A1B8D 24 
A1B8D N2  N2  N 0 1 N N N N N N 144.583 164.849 160.001 -3.013 0.919  -0.380 N2  A1B8D 25 
A1B8D N3  N3  N 0 1 Y N N N N N 140.820 163.011 157.972 -6.958 -1.557 -0.553 N3  A1B8D 26 
A1B8D N4  N4  N 0 1 Y N N N N N 142.923 163.987 157.786 -5.226 -1.030 -1.544 N4  A1B8D 27 
A1B8D O4  O4  O 0 1 N N N N N N 145.670 164.284 161.906 -1.956 1.095  1.566  O4  A1B8D 28 
A1B8D O5  O5  O 0 1 Y N N N N N 141.828 163.447 157.107 -6.266 -1.658 -1.546 O5  A1B8D 29 
A1B8D S1  S1  S 0 1 N N N N N N 149.483 166.794 156.080 4.301  1.498  0.125  S1  A1B8D 30 
A1B8D H1  H1  H 0 1 N N N N N N 149.541 158.950 155.910 3.018  -6.073 -0.444 H1  A1B8D 31 
A1B8D H2  H2  H 0 1 N N N N N N 150.738 160.147 156.511 2.208  -4.611 -1.057 H2  A1B8D 32 
A1B8D H3  H3  H 0 1 N N N N N N 149.060 160.156 157.151 3.934  -4.880 -1.397 H3  A1B8D 33 
A1B8D H4  H4  H 0 1 N N N N N N 150.918 162.175 157.022 4.123  -2.731 2.525  H4  A1B8D 34 
A1B8D H5  H5  H 0 1 N N N N N N 143.244 164.316 162.364 -3.825 1.663  1.991  H5  A1B8D 35 
A1B8D H6  H6  H 0 1 N N N N N N 141.009 163.283 162.553 -5.886 1.012  3.125  H6  A1B8D 36 
A1B8D H7  H7  H 0 1 N N N N N N 139.754 162.615 160.513 -7.494 -0.482 2.122  H7  A1B8D 37 
A1B8D H8  H8  H 0 1 N N N N N N 146.167 165.813 158.314 0.482  1.646  1.514  H8  A1B8D 38 
A1B8D H9  H9  H 0 1 N N N N N N 147.936 165.106 154.320 3.592  -0.476 -1.825 H9  A1B8D 39 
A1B8D H10 H10 H 0 1 N N N N N N 147.884 162.643 153.996 3.266  -2.910 -1.658 H10 A1B8D 40 
A1B8D H11 H11 H 0 1 N N N N N N 150.971 164.643 157.343 4.466  -0.301 2.346  H11 A1B8D 41 
A1B8D H12 H12 H 0 1 N N N N N N 150.120 167.316 159.109 2.702  2.276  -2.085 H12 A1B8D 42 
A1B8D H13 H13 H 0 1 N N N N N N 149.952 166.523 161.453 0.677  1.862  -3.417 H13 A1B8D 43 
A1B8D H14 H14 H 0 1 N N N N N N 147.893 165.379 162.231 -1.449 1.332  -2.302 H14 A1B8D 44 
A1B8D H15 H15 H 0 1 N N N N N N 148.160 168.052 157.294 2.837  2.807  1.321  H15 A1B8D 45 
A1B8D H16 H16 H 0 1 N N N N N N 144.703 165.341 159.139 -2.988 1.029  -1.344 H16 A1B8D 46 
# 
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 
A1B8D C20 C19 DOUB Y N 1  
A1B8D C20 C2  SING Y N 2  
A1B8D O3  S1  DOUB N N 3  
A1B8D C19 C5  SING Y N 4  
A1B8D O1  C2  SING N N 5  
A1B8D O1  C1  SING N N 6  
A1B8D C2  C3  DOUB Y N 7  
A1B8D C5  S1  SING N N 8  
A1B8D C5  C4  DOUB Y N 9  
A1B8D S1  O2  DOUB N N 10 
A1B8D S1  N1  SING N N 11 
A1B8D C3  C4  SING Y N 12 
A1B8D O5  N4  SING Y N 13 
A1B8D O5  N3  SING Y N 14 
A1B8D N1  C6  SING N N 15 
A1B8D N4  C17 DOUB Y N 16 
A1B8D N3  C16 DOUB Y N 17 
A1B8D C6  C18 DOUB Y N 18 
A1B8D C6  C7  SING Y N 19 
A1B8D C18 C10 SING Y N 20 
A1B8D C17 C16 SING Y N 21 
A1B8D C17 C12 SING Y N 22 
A1B8D C16 C15 SING Y N 23 
A1B8D C7  C8  DOUB Y N 24 
A1B8D N2  C12 SING N N 25 
A1B8D N2  C11 SING N N 26 
A1B8D C12 C13 DOUB Y N 27 
A1B8D C10 C11 SING N N 28 
A1B8D C10 C9  DOUB Y N 29 
A1B8D C15 C14 DOUB Y N 30 
A1B8D C8  C9  SING Y N 31 
A1B8D C11 O4  DOUB N N 32 
A1B8D C13 C14 SING Y N 33 
A1B8D C1  H1  SING N N 34 
A1B8D C1  H2  SING N N 35 
A1B8D C1  H3  SING N N 36 
A1B8D C3  H4  SING N N 37 
A1B8D C13 H5  SING N N 38 
A1B8D C14 H6  SING N N 39 
A1B8D C15 H7  SING N N 40 
A1B8D C18 H8  SING N N 41 
A1B8D C19 H9  SING N N 42 
A1B8D C20 H10 SING N N 43 
A1B8D C4  H11 SING N N 44 
A1B8D C7  H12 SING N N 45 
A1B8D C8  H13 SING N N 46 
A1B8D C9  H14 SING N N 47 
A1B8D N1  H15 SING N N 48 
A1B8D N2  H16 SING N N 49 
# 
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 
A1B8D SMILES           ACDLabs              14.52   "COc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)C(=O)Nc1cccc2nonc12"                                                                                        
A1B8D InChI            InChI                1.06    "InChI=1S/C20H16N4O5S/c1-28-15-8-10-16(11-9-15)30(26,27)24-14-5-2-4-13(12-14)20(25)21-17-6-3-7-18-19(17)23-29-22-18/h2-12,24H,1H3,(H,21,25)" 
A1B8D InChIKey         InChI                1.06    VFGRBRGSXYSVJQ-UHFFFAOYSA-N                                                                                                                  
A1B8D SMILES_CANONICAL CACTVS               3.385   "COc1ccc(cc1)[S](=O)(=O)Nc2cccc(c2)C(=O)Nc3cccc4nonc34"                                                                                      
A1B8D SMILES           CACTVS               3.385   "COc1ccc(cc1)[S](=O)(=O)Nc2cccc(c2)C(=O)Nc3cccc4nonc34"                                                                                      
A1B8D SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COc1ccc(cc1)S(=O)(=O)Nc2cccc(c2)C(=O)Nc3cccc4c3non4"                                                                                        
A1B8D SMILES           "OpenEye OEToolkits" 3.1.0.0 "COc1ccc(cc1)S(=O)(=O)Nc2cccc(c2)C(=O)Nc3cccc4c3non4"                                                                                        
# 
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 
A1B8D "SYSTEMATIC NAME" ACDLabs              14.52   "N-(2,1,3-benzoxadiazol-4-yl)-3-(4-methoxybenzene-1-sulfonamido)benzamide"    
A1B8D "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(2,1,3-benzoxadiazol-4-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B8D "Create component" 2025-04-10 RCSB 
A1B8D "Initial release"  2025-07-09 RCSB 
# 
