data_A1AUE
# 
_chem_comp.id                                    A1AUE 
_chem_comp.name                                  "2-(2-chloroethoxy)-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]benzene-1-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H16 Cl N5 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-05 
_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                        401.825 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AUE 
_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        9C4P 
_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 
A1AUE N12  N1  N  0 1 Y N N N N N 72.549 -77.088 -14.429 -4.723 -0.035 0.211  N12  A1AUE 1  
A1AUE C13  C1  C  0 1 Y N N N N N 66.203 -81.986 -14.696 3.361  -0.329 0.111  C13  A1AUE 2  
A1AUE C15  C2  C  0 1 Y N N N N N 65.288 -82.106 -13.662 4.604  -0.650 0.622  C15  A1AUE 3  
A1AUE C17  C3  C  0 1 Y N N N N N 64.188 -81.270 -13.603 5.342  0.304  1.297  C17  A1AUE 4  
A1AUE C20  C4  C  0 1 N N N N N N 69.518 -81.123 -14.811 -0.049 -1.338 0.046  C20  A1AUE 5  
A1AUE C21  C5  C  0 1 N N N N N N 67.071 -78.655 -17.641 -0.207 2.784  -0.635 C21  A1AUE 6  
A1AUE C22  C6  C  0 1 Y N N N N N 71.359 -79.360 -15.032 -2.318 -1.057 0.658  C22  A1AUE 7  
A1AUE C24  C7  C  0 1 Y N N N N N 71.485 -77.477 -13.748 -3.760 0.117  -0.692 C24  A1AUE 8  
A1AUE C26  C8  C  0 1 N N N N N N 71.642 -75.453 -12.574 -2.950 0.843  -2.801 C26  A1AUE 9  
A1AUE C14  C9  C  0 1 Y N N N N N 66.021 -81.027 -15.684 2.854  0.952  0.275  C14  A1AUE 10 
A1AUE C16  C10 C  0 1 Y N N N N N 64.914 -80.191 -15.617 3.598  1.908  0.952  C16  A1AUE 11 
A1AUE C18  C11 C  0 1 Y N N N N N 64.002 -80.310 -14.582 4.840  1.582  1.461  C18  A1AUE 12 
A1AUE C19  C12 C  0 1 N N N N N N 66.590 -80.101 -17.811 1.240  2.643  -0.157 C19  A1AUE 13 
A1AUE C23  C13 C  0 1 Y N N N N N 73.016 -77.836 -15.413 -4.484 -0.694 1.331  C23  A1AUE 14 
A1AUE C25  C14 C  0 1 N N N N N N 74.244 -77.400 -16.208 -5.580 -0.863 2.352  C25  A1AUE 15 
A1AUE N08  N2  N  0 1 N N N N N N 69.036 -82.383 -15.327 1.139  -1.951 0.211  N08  A1AUE 16 
A1AUE N09  N3  N  0 1 N N N N N N 70.736 -80.610 -15.407 -1.063 -1.593 0.896  N09  A1AUE 17 
A1AUE N10  N4  N  0 1 Y N N N N N 72.419 -78.970 -15.713 -3.287 -1.205 1.557  N10  A1AUE 18 
A1AUE N11  N5  N  0 1 Y N N N N N 70.885 -78.615 -14.049 -2.556 -0.395 -0.468 N11  A1AUE 19 
A1AUE O03  O1  O  0 1 N N N N N N 66.954 -80.908 -16.726 1.632  1.270  -0.227 O03  A1AUE 20 
A1AUE O04  O2  O  0 1 N N N N N N 67.856 -83.698 -13.407 1.877  -0.893 -1.893 O04  A1AUE 21 
A1AUE O05  O3  O  0 1 N N N N N N 67.317 -84.307 -15.532 3.244  -2.700 -0.838 O05  A1AUE 22 
A1AUE O06  O4  O  0 1 N N N N N N 68.935 -80.558 -13.944 -0.207 -0.554 -0.871 O06  A1AUE 23 
A1AUE O07  O5  O  0 1 N N N N N N 70.992 -76.684 -12.707 -4.006 0.791  -1.839 O07  A1AUE 24 
A1AUE S02  S1  S  0 1 N N N N N N 67.625 -83.118 -14.730 2.422  -1.544 -0.754 S02  A1AUE 25 
A1AUE CL01 CL1 CL 0 0 N N N N N N 68.690 -78.588 -16.890 -1.309 1.967  0.535  CL01 A1AUE 26 
A1AUE H151 H1  H  0 0 N N N N N N 65.435 -82.856 -12.899 4.998  -1.647 0.495  H151 A1AUE 27 
A1AUE H171 H2  H  0 0 N N N N N N 63.477 -81.366 -12.796 6.313  0.051  1.696  H171 A1AUE 28 
A1AUE H212 H3  H  0 0 N N N N N N 66.358 -78.114 -17.002 -0.466 3.841  -0.701 H212 A1AUE 29 
A1AUE H211 H4  H  0 0 N N N N N N 67.115 -78.174 -18.629 -0.312 2.322  -1.617 H211 A1AUE 30 
A1AUE H261 H5  H  0 0 N N N N N N 71.198 -74.892 -11.738 -3.241 1.494  -3.625 H261 A1AUE 31 
A1AUE H262 H6  H  0 0 N N N N N N 72.711 -75.622 -12.376 -2.048 1.235  -2.330 H262 A1AUE 32 
A1AUE H263 H7  H  0 0 N N N N N N 71.529 -74.876 -13.504 -2.755 -0.160 -3.181 H263 A1AUE 33 
A1AUE H161 H8  H  0 0 N N N N N N 64.763 -79.441 -16.379 3.206  2.906  1.081  H161 A1AUE 34 
A1AUE H181 H9  H  0 0 N N N N N N 63.145 -79.654 -14.539 5.419  2.326  1.989  H181 A1AUE 35 
A1AUE H191 H10 H  0 0 N N N N N N 67.034 -80.517 -18.727 1.893  3.240  -0.794 H191 A1AUE 36 
A1AUE H192 H11 H  0 0 N N N N N N 65.494 -80.102 -17.902 1.318  2.991  0.873  H192 A1AUE 37 
A1AUE H253 H12 H  0 0 N N N N N N 74.471 -78.154 -16.976 -6.131 -1.780 2.144  H253 A1AUE 38 
A1AUE H252 H13 H  0 0 N N N N N N 74.043 -76.433 -16.692 -5.142 -0.921 3.348  H252 A1AUE 39 
A1AUE H251 H14 H  0 0 N N N N N N 75.103 -77.299 -15.529 -6.258 -0.012 2.302  H251 A1AUE 40 
A1AUE H081 H15 H  0 0 N N N N N N 69.548 -82.836 -16.057 1.243  -2.631 0.895  H081 A1AUE 41 
A1AUE H091 H16 H  0 0 N N N N N N 71.173 -81.155 -16.123 -0.914 -2.151 1.675  H091 A1AUE 42 
# 
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 
A1AUE CL01 C21  SING N N 1  
A1AUE S02  O04  DOUB N N 2  
A1AUE S02  O05  DOUB N N 3  
A1AUE S02  N08  SING N N 4  
A1AUE S02  C13  SING N N 5  
A1AUE O03  C14  SING N N 6  
A1AUE O03  C19  SING N N 7  
A1AUE O06  C20  DOUB N N 8  
A1AUE O07  C24  SING N N 9  
A1AUE O07  C26  SING N N 10 
A1AUE N08  C20  SING N N 11 
A1AUE N09  C20  SING N N 12 
A1AUE N09  C22  SING N N 13 
A1AUE N10  C22  DOUB Y N 14 
A1AUE N10  C23  SING Y N 15 
A1AUE N11  C22  SING Y N 16 
A1AUE N11  C24  DOUB Y N 17 
A1AUE N12  C23  DOUB Y N 18 
A1AUE N12  C24  SING Y N 19 
A1AUE C13  C14  DOUB Y N 20 
A1AUE C13  C15  SING Y N 21 
A1AUE C14  C16  SING Y N 22 
A1AUE C15  C17  DOUB Y N 23 
A1AUE C16  C18  DOUB Y N 24 
A1AUE C17  C18  SING Y N 25 
A1AUE C19  C21  SING N N 26 
A1AUE C23  C25  SING N N 27 
A1AUE C15  H151 SING N N 28 
A1AUE C17  H171 SING N N 29 
A1AUE C21  H212 SING N N 30 
A1AUE C21  H211 SING N N 31 
A1AUE C26  H261 SING N N 32 
A1AUE C26  H262 SING N N 33 
A1AUE C26  H263 SING N N 34 
A1AUE C16  H161 SING N N 35 
A1AUE C18  H181 SING N N 36 
A1AUE C19  H191 SING N N 37 
A1AUE C19  H192 SING N N 38 
A1AUE C25  H253 SING N N 39 
A1AUE C25  H252 SING N N 40 
A1AUE C25  H251 SING N N 41 
A1AUE N08  H081 SING N N 42 
A1AUE N09  H091 SING N N 43 
# 
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 
A1AUE SMILES           ACDLabs              12.01 "Cc1nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)nc(OC)n1"                                                                                               
A1AUE InChI            InChI                1.06  "InChI=1S/C14H16ClN5O5S/c1-9-16-12(19-14(17-9)24-2)18-13(21)20-26(22,23)11-6-4-3-5-10(11)25-8-7-15/h3-6H,7-8H2,1-2H3,(H2,16,17,18,19,20,21)" 
A1AUE InChIKey         InChI                1.06  XOPFESVZMSQIKC-UHFFFAOYSA-N                                                                                                                  
A1AUE SMILES_CANONICAL CACTVS               3.385 "COc1nc(C)nc(NC(=O)N[S](=O)(=O)c2ccccc2OCCCl)n1"                                                                                             
A1AUE SMILES           CACTVS               3.385 "COc1nc(C)nc(NC(=O)N[S](=O)(=O)c2ccccc2OCCCl)n1"                                                                                             
A1AUE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccccc2OCCCl"                                                                                               
A1AUE SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccccc2OCCCl"                                                                                               
# 
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 
A1AUE "SYSTEMATIC NAME" ACDLabs              12.01 "2-(2-chloroethoxy)-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]benzene-1-sulfonamide" 
A1AUE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[2-(2-chloroethyloxy)phenyl]sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-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 
A1AUE "Create component" 2024-06-05 RCSB 
A1AUE "Initial release"  2024-10-23 RCSB 
# 
