data_A1AUL
# 
_chem_comp.id                                    A1AUL 
_chem_comp.name                                  "2-(2-chloroethoxy)-N-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]benzene-1-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H17 Cl 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                     2024-06-06 
_chem_comp.pdbx_modified_date                    2024-10-18 
_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                        400.837 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AUL 
_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        9C4R 
_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 
A1AUL O14  O1  O  0 1 N N N N N N 67.729 -84.644 -15.599 -1.780 1.192  -1.747 O14  A1AUL 1  
A1AUL C15  C1  C  0 1 N N N N N N 69.845 -81.322 -15.034 0.128  1.216  0.235  C15  A1AUL 2  
A1AUL C18  C2  C  0 1 Y N N N N N 71.497 -79.372 -15.106 2.433  0.908  0.693  C18  A1AUL 3  
A1AUL C20  C3  C  0 1 Y N N N N N 72.727 -77.401 -15.633 4.632  0.513  1.254  C20  A1AUL 4  
A1AUL C21  C4  C  0 1 Y N N N N N 72.122 -76.719 -14.723 4.854  -0.005 -0.009 C21  A1AUL 5  
A1AUL C22  C5  C  0 1 Y N N N N N 71.079 -77.371 -13.875 3.791  -0.036 -0.910 C22  A1AUL 6  
A1AUL C24  C6  C  0 1 N N N N N N 73.796 -76.747 -16.510 5.751  0.568  2.262  C24  A1AUL 7  
A1AUL C01  C7  C  0 1 Y N N N N N 65.729 -81.749 -14.647 -2.927 -0.931 0.135  C01  A1AUL 8  
A1AUL C02  C8  C  0 1 Y N N N N N 64.740 -80.680 -15.113 -3.766 -1.936 0.596  C02  A1AUL 9  
A1AUL C03  C9  C  0 1 Y N N N N N 64.901 -80.098 -16.291 -5.058 -1.635 0.978  C03  A1AUL 10 
A1AUL C04  C10 C  0 1 Y N N N N N 66.072 -80.494 -17.196 -5.518 -0.333 0.900  C04  A1AUL 11 
A1AUL C05  C11 C  0 1 Y N N N N N 66.925 -81.420 -16.793 -4.684 0.671  0.442  C05  A1AUL 12 
A1AUL C06  C12 C  0 1 Y N N N N N 66.740 -82.101 -15.433 -3.389 0.375  0.064  C06  A1AUL 13 
A1AUL C08  C13 C  0 1 N N N N N N 64.607 -83.413 -13.411 -1.282 -2.604 -0.247 C08  A1AUL 14 
A1AUL C09  C14 C  0 1 N N N N N N 64.791 -84.288 -12.164 0.213  -2.727 -0.544 C09  A1AUL 15 
A1AUL C26  C15 C  0 1 N N N N N N 71.200 -75.643 -12.272 2.800  -0.639 -2.982 C26  A1AUL 16 
A1AUL N12  N1  N  0 1 N N N N N N 69.541 -82.746 -15.269 -1.063 1.767  0.543  N12  A1AUL 17 
A1AUL N16  N2  N  0 1 N N N N N N 71.180 -80.791 -15.333 1.179  1.377  1.063  N16  A1AUL 18 
A1AUL N19  N3  N  0 1 Y N N N N N 72.394 -78.808 -15.835 3.424  0.956  1.569  N19  A1AUL 19 
A1AUL N23  N4  N  0 1 Y N N N N N 70.798 -78.585 -14.052 2.605  0.420  -0.526 N23  A1AUL 20 
A1AUL O07  O2  O  0 1 N N N N N N 65.546 -82.359 -13.391 -1.655 -1.225 -0.241 O07  A1AUL 21 
A1AUL O13  O3  O  0 1 N N N N N N 67.845 -83.767 -13.520 -3.059 2.867  -0.404 O13  A1AUL 22 
A1AUL O17  O4  O  0 1 N N N N N N 69.014 -80.601 -14.605 0.252  0.570  -0.787 O17  A1AUL 23 
A1AUL O25  O5  O  0 1 N N N N N N 70.413 -76.634 -12.878 3.964  -0.535 -2.159 O25  A1AUL 24 
A1AUL S11  S1  S  0 1 N N N N N N 67.966 -83.369 -14.922 -2.327 1.655  -0.521 S11  A1AUL 25 
A1AUL CL10 CL1 CL 0 0 N N N N N N 63.756 -83.667 -10.847 1.157  -1.987 0.802  CL10 A1AUL 26 
A1AUL H1   H1  H  0 1 N N N N N N 72.368 -75.678 -14.573 5.828  -0.376 -0.290 H1   A1AUL 27 
A1AUL H2   H2  H  0 1 N N N N N N 74.191 -77.487 -17.221 6.279  1.517  2.167  H2   A1AUL 28 
A1AUL H3   H3  H  0 1 N N N N N N 73.352 -75.907 -17.064 5.339  0.481  3.267  H3   A1AUL 29 
A1AUL H4   H4  H  0 1 N N N N N N 74.614 -76.376 -15.875 6.444  -0.254 2.080  H4   A1AUL 30 
A1AUL H5   H5  H  0 1 N N N N N N 63.910 -80.400 -14.481 -3.407 -2.953 0.656  H5   A1AUL 31 
A1AUL H6   H6  H  0 1 N N N N N N 64.203 -79.340 -16.616 -5.711 -2.417 1.337  H6   A1AUL 32 
A1AUL H7   H7  H  0 1 N N N N N N 66.200 -80.019 -18.158 -6.530 -0.100 1.195  H7   A1AUL 33 
A1AUL H8   H8  H  0 1 N N N N N N 67.756 -81.698 -17.425 -5.045 1.687  0.382  H8   A1AUL 34 
A1AUL H9   H9  H  0 1 N N N N N N 63.589 -82.997 -13.419 -1.850 -3.131 -1.014 H9   A1AUL 35 
A1AUL H10  H10 H  0 1 N N N N N N 64.761 -84.024 -14.313 -1.496 -3.042 0.729  H10  A1AUL 36 
A1AUL H11  H11 H  0 1 N N N N N N 64.506 -85.324 -12.397 0.480  -3.780 -0.638 H11  A1AUL 37 
A1AUL H12  H12 H  0 1 N N N N N N 65.844 -84.260 -11.848 0.442  -2.210 -1.476 H12  A1AUL 38 
A1AUL H13  H13 H  0 1 N N N N N N 70.606 -75.118 -11.509 3.079  -1.043 -3.955 H13  A1AUL 39 
A1AUL H14  H14 H  0 1 N N N N N N 72.076 -76.110 -11.797 2.077  -1.302 -2.507 H14  A1AUL 40 
A1AUL H15  H15 H  0 1 N N N N N N 71.536 -74.924 -13.034 2.357  0.348  -3.112 H15  A1AUL 41 
A1AUL H16  H16 H  0 1 N N N N N N 70.248 -83.353 -15.630 -1.179 2.230  1.388  H16  A1AUL 42 
A1AUL H17  H17 H  0 1 N N N N N N 71.884 -81.402 -15.696 1.060  1.820  1.918  H17  A1AUL 43 
# 
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 
A1AUL C04 C05  DOUB Y N 1  
A1AUL C04 C03  SING Y N 2  
A1AUL C05 C06  SING Y N 3  
A1AUL C24 C20  SING N N 4  
A1AUL C03 C02  DOUB Y N 5  
A1AUL N19 C20  DOUB Y N 6  
A1AUL N19 C18  SING Y N 7  
A1AUL C20 C21  SING Y N 8  
A1AUL O14 S11  DOUB N N 9  
A1AUL C06 S11  SING N N 10 
A1AUL C06 C01  DOUB Y N 11 
A1AUL N16 C18  SING N N 12 
A1AUL N16 C15  SING N N 13 
A1AUL N12 C15  SING N N 14 
A1AUL N12 S11  SING N N 15 
A1AUL C02 C01  SING Y N 16 
A1AUL C18 N23  DOUB Y N 17 
A1AUL C15 O17  DOUB N N 18 
A1AUL S11 O13  DOUB N N 19 
A1AUL C21 C22  DOUB Y N 20 
A1AUL C01 O07  SING N N 21 
A1AUL N23 C22  SING Y N 22 
A1AUL C22 O25  SING N N 23 
A1AUL C08 O07  SING N N 24 
A1AUL C08 C09  SING N N 25 
A1AUL O25 C26  SING N N 26 
A1AUL C09 CL10 SING N N 27 
A1AUL C21 H1   SING N N 28 
A1AUL C24 H2   SING N N 29 
A1AUL C24 H3   SING N N 30 
A1AUL C24 H4   SING N N 31 
A1AUL C02 H5   SING N N 32 
A1AUL C03 H6   SING N N 33 
A1AUL C04 H7   SING N N 34 
A1AUL C05 H8   SING N N 35 
A1AUL C08 H9   SING N N 36 
A1AUL C08 H10  SING N N 37 
A1AUL C09 H11  SING N N 38 
A1AUL C09 H12  SING N N 39 
A1AUL C26 H13  SING N N 40 
A1AUL C26 H14  SING N N 41 
A1AUL C26 H15  SING N N 42 
A1AUL N12 H16  SING N N 43 
A1AUL N16 H17  SING N N 44 
# 
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 
A1AUL SMILES           ACDLabs              12.01 "O=C(Nc1nc(C)cc(OC)n1)NS(=O)(=O)c1ccccc1OCCCl"                                                                                               
A1AUL InChI            InChI                1.06  "InChI=1S/C15H17ClN4O5S/c1-10-9-13(24-2)18-14(17-10)19-15(21)20-26(22,23)12-6-4-3-5-11(12)25-8-7-16/h3-6,9H,7-8H2,1-2H3,(H2,17,18,19,20,21)" 
A1AUL InChIKey         InChI                1.06  GNORLOQNBSLCCS-UHFFFAOYSA-N                                                                                                                  
A1AUL SMILES_CANONICAL CACTVS               3.385 "COc1cc(C)nc(NC(=O)N[S](=O)(=O)c2ccccc2OCCCl)n1"                                                                                             
A1AUL SMILES           CACTVS               3.385 "COc1cc(C)nc(NC(=O)N[S](=O)(=O)c2ccccc2OCCCl)n1"                                                                                             
A1AUL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2OCCCl)OC"                                                                                               
A1AUL SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2OCCCl)OC"                                                                                               
# 
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 
A1AUL "SYSTEMATIC NAME" ACDLabs              12.01 "2-(2-chloroethoxy)-N-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]benzene-1-sulfonamide" 
A1AUL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[2-(2-chloroethyloxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-pyrimidin-2-yl)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 
A1AUL "Create component" 2024-06-06 RCSB 
A1AUL "Initial release"  2024-10-23 RCSB 
# 
