data_A1JNY
# 
_chem_comp.id                                    A1JNY 
_chem_comp.name                                  "2,5-dimethoxy-~{N}-quinolin-3-yl-benzenesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H16 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-08-27 
_chem_comp.pdbx_modified_date                    2025-10-31 
_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                        344.385 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JNY 
_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        9SH5 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1JNY C10  C1  C 0 1 N N N N N N 112.528 135.407 143.088 0.768  1.278  1.936  C10  A1JNY 1  
A1JNY C15  C2  C 0 1 Y N N N N N 113.748 133.594 146.470 1.220  -1.243 -0.609 C15  A1JNY 2  
A1JNY C17  C3  C 0 1 Y N N N N N 113.134 131.284 146.344 2.984  0.328  -0.977 C17  A1JNY 3  
A1JNY C20  C4  C 0 1 Y N N N N N 113.323 128.657 147.305 5.193  1.664  0.028  C20  A1JNY 4  
A1JNY C21  C5  C 0 1 Y N N N N N 114.036 129.685 147.911 4.541  0.786  0.837  C21  A1JNY 5  
A1JNY C22  C6  C 0 1 Y N N N N N 113.933 131.017 147.413 3.415  0.095  0.354  C22  A1JNY 6  
A1JNY C24  C7  C 0 1 Y N N N N N 114.562 133.305 147.567 1.705  -1.420 0.693  C24  A1JNY 7  
A1JNY C01  C8  C 0 1 N N N N N N 116.470 140.877 144.087 -5.374 2.741  -0.549 C01  A1JNY 8  
A1JNY C03  C9  C 0 1 Y N N N N N 116.160 138.715 143.235 -3.669 1.112  -0.237 C03  A1JNY 9  
A1JNY C04  C10 C 0 1 Y N N N N N 115.966 138.047 144.433 -3.147 -0.163 -0.386 C04  A1JNY 10 
A1JNY C05  C11 C 0 1 Y N N N N N 115.213 136.884 144.466 -1.895 -0.461 0.119  C05  A1JNY 11 
A1JNY C06  C12 C 0 1 Y N N N N N 114.655 136.387 143.297 -1.162 0.516  0.775  C06  A1JNY 12 
A1JNY C07  C13 C 0 1 Y N N N N N 114.852 137.056 142.099 -1.685 1.793  0.924  C07  A1JNY 13 
A1JNY C08  C14 C 0 1 Y N N N N N 115.604 138.220 142.069 -2.935 2.090  0.419  C08  A1JNY 14 
A1JNY C16  C15 C 0 1 Y N N N N N 113.041 132.596 145.865 1.858  -0.362 -1.461 C16  A1JNY 15 
A1JNY C18  C16 C 0 1 Y N N N N N 112.401 130.230 145.721 3.684  1.241  -1.784 C18  A1JNY 16 
A1JNY C19  C17 C 0 1 Y N N N N N 112.504 128.931 146.208 4.768  1.891  -1.280 C19  A1JNY 17 
A1JNY N14  N1  N 0 1 N N N N N N 113.644 134.954 145.967 0.101  -1.956 -1.045 N14  A1JNY 18 
A1JNY N23  N2  N 0 1 Y N N N N N 114.653 132.034 148.030 2.755  -0.770 1.129  N23  A1JNY 19 
A1JNY O02  O1  O 0 1 N N N N N N 116.921 139.888 143.206 -4.898 1.407  -0.739 O02  A1JNY 20 
A1JNY O09  O2  O 0 1 N N N N N N 113.895 135.213 143.318 0.069  0.224  1.272  O09  A1JNY 21 
A1JNY O12  O3  O 0 1 N N N N N N 114.810 136.981 147.148 -0.757 -2.473 1.211  O12  A1JNY 22 
A1JNY O13  O4  O 0 1 N N N N N N 116.205 135.344 146.463 -2.195 -2.827 -0.802 O13  A1JNY 23 
A1JNY S11  S1  S 0 1 N N N N N N 114.976 136.025 146.052 -1.232 -2.082 -0.070 S11  A1JNY 24 
A1JNY H103 H1  H 0 0 N N N N N N 112.009 134.438 143.122 0.922  2.105  1.242  H103 A1JNY 25 
A1JNY H102 H2  H 0 0 N N N N N N 112.116 136.070 143.863 0.183  1.623  2.788  H102 A1JNY 26 
A1JNY H101 H3  H 0 0 N N N N N N 112.384 135.866 142.099 1.734  0.912  2.283  H101 A1JNY 27 
A1JNY H201 H4  H 0 0 N N N N N N 113.402 127.648 147.682 6.057  2.192  0.404  H201 A1JNY 28 
A1JNY H211 H5  H 0 0 N N N N N N 114.669 129.474 148.760 4.886  0.619  1.846  H211 A1JNY 29 
A1JNY H241 H6  H 0 0 N N N N N N 115.120 134.095 148.047 1.201  -2.111 1.353  H241 A1JNY 30 
A1JNY H012 H7  H 0 0 N N N N N N 117.116 141.763 144.006 -6.363 2.841  -0.996 H012 A1JNY 31 
A1JNY H011 H8  H 0 0 N N N N N N 115.436 141.152 143.831 -5.433 2.957  0.518  H011 A1JNY 32 
A1JNY H013 H9  H 0 0 N N N N N N 116.502 140.493 145.117 -4.688 3.442  -1.024 H013 A1JNY 33 
A1JNY H041 H10 H 0 0 N N N N N N 116.402 138.433 145.342 -3.718 -0.925 -0.896 H041 A1JNY 34 
A1JNY H071 H11 H 0 0 N N N N N N 114.419 136.670 141.188 -1.114 2.554  1.435  H071 A1JNY 35 
A1JNY H081 H12 H 0 0 N N N N N N 115.756 138.741 141.135 -3.342 3.084  0.535  H081 A1JNY 36 
A1JNY H161 H13 H 0 0 N N N N N N 112.410 132.818 145.017 1.503  -0.208 -2.469 H161 A1JNY 37 
A1JNY H181 H14 H 0 0 N N N N N N 111.767 130.441 144.872 3.363  1.425  -2.799 H181 A1JNY 38 
A1JNY H191 H15 H 0 0 N N N N N N 111.949 128.133 145.737 5.305  2.592  -1.901 H191 A1JNY 39 
A1JNY H141 H16 H 0 0 N N N N N N 112.897 135.388 146.471 0.105  -2.377 -1.918 H141 A1JNY 40 
# 
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 
A1JNY C08 C07  DOUB Y N 1  
A1JNY C08 C03  SING Y N 2  
A1JNY C07 C06  SING Y N 3  
A1JNY C10 O09  SING N N 4  
A1JNY O02 C03  SING N N 5  
A1JNY O02 C01  SING N N 6  
A1JNY C03 C04  DOUB Y N 7  
A1JNY C06 O09  SING N N 8  
A1JNY C06 C05  DOUB Y N 9  
A1JNY C04 C05  SING Y N 10 
A1JNY C05 S11  SING N N 11 
A1JNY C18 C19  DOUB Y N 12 
A1JNY C18 C17  SING Y N 13 
A1JNY C16 C17  DOUB Y N 14 
A1JNY C16 C15  SING Y N 15 
A1JNY N14 S11  SING N N 16 
A1JNY N14 C15  SING N N 17 
A1JNY S11 O13  DOUB N N 18 
A1JNY S11 O12  DOUB N N 19 
A1JNY C19 C20  SING Y N 20 
A1JNY C17 C22  SING Y N 21 
A1JNY C15 C24  DOUB Y N 22 
A1JNY C20 C21  DOUB Y N 23 
A1JNY C22 C21  SING Y N 24 
A1JNY C22 N23  DOUB Y N 25 
A1JNY C24 N23  SING Y N 26 
A1JNY C10 H103 SING N N 27 
A1JNY C10 H102 SING N N 28 
A1JNY C10 H101 SING N N 29 
A1JNY C20 H201 SING N N 30 
A1JNY C21 H211 SING N N 31 
A1JNY C24 H241 SING N N 32 
A1JNY C01 H012 SING N N 33 
A1JNY C01 H011 SING N N 34 
A1JNY C01 H013 SING N N 35 
A1JNY C04 H041 SING N N 36 
A1JNY C07 H071 SING N N 37 
A1JNY C08 H081 SING N N 38 
A1JNY C16 H161 SING N N 39 
A1JNY C18 H181 SING N N 40 
A1JNY C19 H191 SING N N 41 
A1JNY N14 H141 SING N N 42 
# 
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 
A1JNY InChI            InChI                1.06  "InChI=1S/C17H16N2O4S/c1-22-14-7-8-16(23-2)17(10-14)24(20,21)19-13-9-12-5-3-4-6-15(12)18-11-13/h3-11,19H,1-2H3" 
A1JNY InChIKey         InChI                1.06  JZSPHTPWUXNQGB-UHFFFAOYSA-N                                                                                     
A1JNY SMILES_CANONICAL CACTVS               3.385 "COc1ccc(OC)c(c1)[S](=O)(=O)Nc2cnc3ccccc3c2"                                                                    
A1JNY SMILES           CACTVS               3.385 "COc1ccc(OC)c(c1)[S](=O)(=O)Nc2cnc3ccccc3c2"                                                                    
A1JNY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(c(c1)S(=O)(=O)Nc2cc3ccccc3nc2)OC"                                                                      
A1JNY SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(c(c1)S(=O)(=O)Nc2cc3ccccc3nc2)OC"                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1JNY 
_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        "2,5-dimethoxy-~{N}-quinolin-3-yl-benzenesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JNY "Create component" 2025-08-27 PDBE 
A1JNY "Initial release"  2025-11-05 RCSB 
# 
