data_A1AU7
# 
_chem_comp.id                                    A1AU7 
_chem_comp.name                                  "2-(3-fluoropropoxy)-N-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]benzene-1-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H19 F 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                     2024-06-14 
_chem_comp.pdbx_modified_date                    2025-06-13 
_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                        398.409 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AU7 
_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        9C85 
_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 
A1AU7 C12  C1  C 0 1 Y N N N N N -71.334 79.555 -14.973 2.142  1.557  0.480  C12  A1AU7 1  
A1AU7 C24  C2  C 0 1 Y N N N N N -65.303 82.266 -13.576 -4.630 0.500  0.569  C24  A1AU7 2  
A1AU7 C25  C3  C 0 1 Y N N N N N -64.195 81.449 -13.494 -5.224 -0.365 1.469  C25  A1AU7 3  
A1AU7 C02  C4  C 0 1 N N N N N N -68.347 78.348 -17.542 1.196  -3.821 0.262  C02  A1AU7 4  
A1AU7 C03  C5  C 0 1 N N N N N N -67.195 79.048 -16.859 0.575  -2.481 -0.138 C03  A1AU7 5  
A1AU7 C04  C6  C 0 1 N N N N N N -66.632 80.200 -17.685 -0.774 -2.313 0.565  C04  A1AU7 6  
A1AU7 C06  C7  C 0 1 Y N N N N N -65.836 81.363 -15.737 -2.657 -0.863 0.564  C06  A1AU7 7  
A1AU7 C07  C8  C 0 1 Y N N N N N -66.123 82.222 -14.688 -3.348 0.254  0.115  C07  A1AU7 8  
A1AU7 C10  C9  C 0 1 N N N N N N -69.457 81.298 -14.768 -0.127 1.530  -0.203 C10  A1AU7 9  
A1AU7 C14  C10 C 0 1 Y N N N N N -71.342 77.569 -13.879 3.630  0.075  -0.468 C14  A1AU7 10 
A1AU7 C16  C11 C 0 1 N N N N N N -71.481 75.568 -12.598 2.855  -1.272 -2.263 C16  A1AU7 11 
A1AU7 C17  C12 C 0 1 Y N N N N N -72.473 77.173 -14.581 4.628  0.560  0.376  C17  A1AU7 12 
A1AU7 C18  C13 C 0 1 Y N N N N N -72.985 78.060 -15.516 4.307  1.566  1.268  C18  A1AU7 13 
A1AU7 C19  C14 C 0 1 N N N N N N -74.221 77.730 -16.346 5.354  2.121  2.199  C19  A1AU7 14 
A1AU7 C26  C15 C 0 1 Y N N N N N -63.906 80.578 -14.523 -4.535 -1.476 1.922  C26  A1AU7 15 
A1AU7 C27  C16 C 0 1 Y N N N N N -64.723 80.543 -15.639 -3.251 -1.723 1.475  C27  A1AU7 16 
A1AU7 F01  F1  F 0 1 N N N N N N -69.272 79.292 -17.871 2.477  -3.924 -0.289 F01  A1AU7 17 
A1AU7 N09  N1  N 0 1 N N N N N N -69.012 82.598 -15.262 -1.345 2.107  -0.242 N09  A1AU7 18 
A1AU7 N11  N2  N 0 1 N N N N N N -70.736 80.841 -15.282 0.857  2.081  0.534  N11  A1AU7 19 
A1AU7 N13  N3  N 0 1 Y N N N N N -70.785 78.739 -14.099 2.410  0.594  -0.387 N13  A1AU7 20 
A1AU7 N20  N4  N 0 1 Y N N N N N -72.387 79.211 -15.687 3.070  2.037  1.294  N20  A1AU7 21 
A1AU7 O05  O1  O 0 1 N N N N N N -66.671 81.334 -16.870 -1.396 -1.107 0.119  O05  A1AU7 22 
A1AU7 O15  O2  O 0 1 N N N N N N -70.769 76.732 -12.926 3.900  -0.911 -1.357 O15  A1AU7 23 
A1AU7 O21  O3  O 0 1 N N N N N N -68.828 80.661 -13.988 0.083  0.511  -0.833 O21  A1AU7 24 
A1AU7 O22  O4  O 0 1 N N N N N N -67.789 83.916 -13.452 -2.000 0.546  -2.038 O22  A1AU7 25 
A1AU7 O23  O5  O 0 1 N N N N N N -67.241 84.509 -15.591 -3.553 2.365  -1.313 O23  A1AU7 26 
A1AU7 S08  S1  S 0 1 N N N N N N -67.554 83.335 -14.764 -2.592 1.357  -1.032 S08  A1AU7 27 
A1AU7 H241 H1  H 0 0 N N N N N N -65.531 82.944 -12.767 -5.170 1.366  0.217  H241 A1AU7 28 
A1AU7 H251 H2  H 0 0 N N N N N N -63.555 81.491 -12.625 -6.227 -0.174 1.819  H251 A1AU7 29 
A1AU7 H022 H3  H 0 0 N N N N N N -67.991 77.841 -18.451 1.261  -3.881 1.348  H022 A1AU7 30 
A1AU7 H021 H4  H 0 0 N N N N N N -68.793 77.609 -16.860 0.573  -4.635 -0.110 H021 A1AU7 31 
A1AU7 H031 H5  H 0 0 N N N N N N -67.546 79.445 -15.895 1.241  -1.669 0.156  H031 A1AU7 32 
A1AU7 H032 H6  H 0 0 N N N N N N -66.393 78.316 -16.684 0.428  -2.457 -1.218 H032 A1AU7 33 
A1AU7 H042 H7  H 0 0 N N N N N N -65.596 79.982 -17.983 -1.415 -3.162 0.328  H042 A1AU7 34 
A1AU7 H041 H8  H 0 0 N N N N N N -67.246 80.358 -18.584 -0.618 -2.265 1.643  H041 A1AU7 35 
A1AU7 H161 H9  H 0 0 N N N N N N -70.924 74.999 -11.839 3.165  -2.139 -2.847 H161 A1AU7 36 
A1AU7 H162 H10 H 0 0 N N N N N N -72.468 75.843 -12.199 1.955  -1.516 -1.699 H162 A1AU7 37 
A1AU7 H163 H11 H 0 0 N N N N N N -71.609 74.950 -13.499 2.650  -0.437 -2.932 H163 A1AU7 38 
A1AU7 H171 H12 H 0 0 N N N N N N -72.935 76.213 -14.406 5.630  0.158  0.334  H171 A1AU7 39 
A1AU7 H191 H13 H 0 0 N N N N N N -74.447 78.571 -17.018 5.859  2.960  1.720  H191 A1AU7 40 
A1AU7 H192 H14 H 0 0 N N N N N N -74.031 76.825 -16.942 4.878  2.462  3.119  H192 A1AU7 41 
A1AU7 H193 H15 H 0 0 N N N N N N -75.076 77.556 -15.677 6.081  1.344  2.433  H193 A1AU7 42 
A1AU7 H261 H16 H 0 0 N N N N N N -63.047 79.927 -14.458 -5.001 -2.150 2.625  H261 A1AU7 43 
A1AU7 H271 H17 H 0 0 N N N N N N -64.490 79.866 -16.447 -2.716 -2.593 1.826  H271 A1AU7 44 
A1AU7 H091 H18 H 0 0 N N N N N N -69.588 83.079 -15.923 -1.490 2.961  0.193  H091 A1AU7 45 
A1AU7 H111 H19 H 0 0 N N N N N N -71.239 81.454 -15.891 0.668  2.845  1.102  H111 A1AU7 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 
A1AU7 C02 C03  SING N N 1  
A1AU7 C02 F01  SING N N 2  
A1AU7 C03 C04  SING N N 3  
A1AU7 C04 O05  SING N N 4  
A1AU7 O05 C06  SING N N 5  
A1AU7 C06 C07  DOUB Y N 6  
A1AU7 C06 C27  SING Y N 7  
A1AU7 C07 S08  SING N N 8  
A1AU7 C07 C24  SING Y N 9  
A1AU7 S08 N09  SING N N 10 
A1AU7 S08 O22  DOUB N N 11 
A1AU7 S08 O23  DOUB N N 12 
A1AU7 N09 C10  SING N N 13 
A1AU7 C10 N11  SING N N 14 
A1AU7 C10 O21  DOUB N N 15 
A1AU7 N11 C12  SING N N 16 
A1AU7 C12 N13  DOUB Y N 17 
A1AU7 C12 N20  SING Y N 18 
A1AU7 N13 C14  SING Y N 19 
A1AU7 C14 O15  SING N N 20 
A1AU7 C14 C17  DOUB Y N 21 
A1AU7 O15 C16  SING N N 22 
A1AU7 C17 C18  SING Y N 23 
A1AU7 C18 C19  SING N N 24 
A1AU7 C18 N20  DOUB Y N 25 
A1AU7 C24 C25  DOUB Y N 26 
A1AU7 C25 C26  SING Y N 27 
A1AU7 C26 C27  DOUB Y N 28 
A1AU7 C24 H241 SING N N 29 
A1AU7 C25 H251 SING N N 30 
A1AU7 C02 H022 SING N N 31 
A1AU7 C02 H021 SING N N 32 
A1AU7 C03 H031 SING N N 33 
A1AU7 C03 H032 SING N N 34 
A1AU7 C04 H042 SING N N 35 
A1AU7 C04 H041 SING N N 36 
A1AU7 C16 H161 SING N N 37 
A1AU7 C16 H162 SING N N 38 
A1AU7 C16 H163 SING N N 39 
A1AU7 C17 H171 SING N N 40 
A1AU7 C19 H191 SING N N 41 
A1AU7 C19 H192 SING N N 42 
A1AU7 C19 H193 SING N N 43 
A1AU7 C26 H261 SING N N 44 
A1AU7 C27 H271 SING N N 45 
A1AU7 N09 H091 SING N N 46 
A1AU7 N11 H111 SING N N 47 
# 
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 
A1AU7 SMILES           ACDLabs              12.01 "O=C(Nc1nc(C)cc(OC)n1)NS(=O)(=O)c1ccccc1OCCCF"                                                                                                        
A1AU7 InChI            InChI                1.06  "InChI=1S/C16H19FN4O5S/c1-11-10-14(25-2)19-15(18-11)20-16(22)21-27(23,24)13-7-4-3-6-12(13)26-9-5-8-17/h3-4,6-7,10H,5,8-9H2,1-2H3,(H2,18,19,20,21,22)" 
A1AU7 InChIKey         InChI                1.06  YPVHDUAVXIICMI-UHFFFAOYSA-N                                                                                                                           
A1AU7 SMILES_CANONICAL CACTVS               3.385 "COc1cc(C)nc(NC(=O)N[S](=O)(=O)c2ccccc2OCCCF)n1"                                                                                                      
A1AU7 SMILES           CACTVS               3.385 "COc1cc(C)nc(NC(=O)N[S](=O)(=O)c2ccccc2OCCCF)n1"                                                                                                      
A1AU7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2OCCCF)OC"                                                                                                        
A1AU7 SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2OCCCF)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 
A1AU7 "SYSTEMATIC NAME" ACDLabs              12.01 "2-(3-fluoropropoxy)-N-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]benzene-1-sulfonamide" 
A1AU7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[2-(3-fluoranylpropoxy)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 
A1AU7 "Create component" 2024-06-14 RCSB 
A1AU7 "Initial release"  2025-06-18 RCSB 
# 
