data_A1AUH
# 
_chem_comp.id                                    A1AUH 
_chem_comp.name                                  "2-(2-fluoroethoxy)-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 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                     2024-06-05 
_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                        384.383 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AUH 
_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        9C4Q 
_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 
A1AUH O14 O1  O 0 1 N N N N N N 67.395 -84.938 -15.865 1.759  1.048  1.823  O14 A1AUH 1  
A1AUH C15 C1  C 0 1 N N N N N N 69.646 -81.646 -14.907 -0.143 1.163  -0.179 C15 A1AUH 2  
A1AUH C18 C2  C 0 1 Y N N N N N 71.493 -79.872 -15.172 -2.446 0.870  -0.657 C18 A1AUH 3  
A1AUH C20 C3  C 0 1 Y N N N N N 73.236 -78.435 -15.516 -4.638 0.491  -1.255 C20 A1AUH 4  
A1AUH C21 C4  C 0 1 Y N N N N N 72.769 -77.602 -14.511 -4.848 -0.154 -0.050 C21 A1AUH 5  
A1AUH C22 C5  C 0 1 Y N N N N N 71.610 -77.986 -13.852 -3.783 -0.255 0.844  C22 A1AUH 6  
A1AUH C24 C6  C 0 1 N N N N N N 74.503 -78.077 -16.284 -5.760 0.625  -2.253 C24 A1AUH 7  
A1AUH C01 C7  C 0 1 Y N N N N N 66.083 -81.597 -15.584 2.793  -0.986 -0.252 C01 A1AUH 8  
A1AUH C02 C8  C 0 1 Y N N N N N 64.977 -80.773 -15.434 3.592  -1.990 -0.780 C02 A1AUH 9  
A1AUH C03 C9  C 0 1 Y N N N N N 64.112 -80.952 -14.367 4.908  -1.725 -1.105 C03 A1AUH 10 
A1AUH C04 C10 C 0 1 Y N N N N N 64.353 -81.956 -13.448 5.429  -0.460 -0.905 C04 A1AUH 11 
A1AUH C05 C11 C 0 1 Y N N N N N 65.452 -82.781 -13.595 4.635  0.543  -0.380 C05 A1AUH 12 
A1AUH C06 C12 C 0 1 Y N N N N N 66.321 -82.605 -14.662 3.318  0.282  -0.053 C06 A1AUH 13 
A1AUH C08 C13 C 0 1 N N N N N N 67.031 -80.087 -17.123 1.043  -2.589 -0.100 C08 A1AUH 14 
A1AUH C09 C14 C 0 1 N N N N N N 68.296 -79.934 -17.966 -0.465 -2.653 0.152  C09 A1AUH 15 
A1AUH C26 C15 C 0 1 N N N N N N 71.717 -75.979 -12.621 -2.779 -1.036 2.848  C26 A1AUH 16 
A1AUH F10 F1  F 0 1 N N N N N N 69.244 -79.256 -17.254 -1.135 -1.927 -0.839 F10 A1AUH 17 
A1AUH N12 N1  N 0 1 N N N N N N 69.127 -82.895 -15.438 1.034  1.773  -0.422 N12 A1AUH 18 
A1AUH N16 N2  N 0 1 N N N N N N 70.830 -81.104 -15.555 -1.202 1.397  -0.979 N16 A1AUH 19 
A1AUH N19 N3  N 0 1 Y N N N N N 72.590 -79.543 -15.821 -3.440 0.985  -1.525 N19 A1AUH 20 
A1AUH N23 N4  N 0 1 Y N N N N N 71.015 -79.110 -14.207 -2.607 0.260  0.506  N23 A1AUH 21 
A1AUH O07 O2  O 0 1 N N N N N N 66.949 -81.408 -16.668 1.496  -1.243 0.063  O07 A1AUH 22 
A1AUH O13 O3  O 0 1 N N N N N N 68.116 -84.381 -13.363 3.076  2.754  0.557  O13 A1AUH 23 
A1AUH O17 O4  O 0 1 N N N N N N 69.124 -81.100 -13.993 -0.248 0.397  0.760  O17 A1AUH 24 
A1AUH O25 O5  O 0 1 N N N N N N 71.072 -77.203 -12.823 -3.944 -0.878 2.036  O25 A1AUH 25 
A1AUH S11 S1  S 0 1 N N N N N N 67.755 -83.707 -14.827 2.306  1.561  0.616  S11 A1AUH 26 
A1AUH H1  H1  H 0 1 N N N N N N 73.287 -76.690 -14.251 -5.815 -0.569 0.193  H1  A1AUH 27 
A1AUH H2  H2  H 0 1 N N N N N N 74.708 -78.853 -17.036 -6.306 1.549  -2.064 H2  A1AUH 28 
A1AUH H3  H3  H 0 1 N N N N N N 74.366 -77.108 -16.786 -5.348 0.646  -3.262 H3  A1AUH 29 
A1AUH H4  H4  H 0 1 N N N N N N 75.349 -78.012 -15.585 -6.437 -0.223 -2.154 H4  A1AUH 30 
A1AUH H5  H5  H 0 1 N N N N N N 64.790 -79.989 -16.152 3.185  -2.978 -0.936 H5  A1AUH 31 
A1AUH H6  H6  H 0 1 N N N N N N 63.252 -80.309 -14.253 5.530  -2.506 -1.515 H6  A1AUH 32 
A1AUH H7  H7  H 0 1 N N N N N N 63.681 -82.096 -12.614 6.458  -0.254 -1.160 H7  A1AUH 33 
A1AUH H8  H8  H 0 1 N N N N N N 65.635 -83.566 -12.876 5.044  1.530  -0.224 H8  A1AUH 34 
A1AUH H9  H9  H 0 1 N N N N N N 67.075 -79.402 -16.263 1.559  -3.234 0.611  H9  A1AUH 35 
A1AUH H10 H10 H 0 1 N N N N N N 66.148 -79.851 -17.735 1.257  -2.923 -1.115 H10 A1AUH 36 
A1AUH H11 H11 H 0 1 N N N N N N 68.059 -79.375 -18.883 -0.793 -3.692 0.126  H11 A1AUH 37 
A1AUH H12 H12 H 0 1 N N N N N N 68.681 -80.930 -18.232 -0.688 -2.226 1.130  H12 A1AUH 38 
A1AUH H13 H13 H 0 1 N N N N N N 71.228 -75.437 -11.798 -2.033 -1.615 2.304  H13 A1AUH 39 
A1AUH H14 H14 H 0 1 N N N N N N 72.772 -76.158 -12.366 -2.370 -0.055 3.092  H14 A1AUH 40 
A1AUH H15 H15 H 0 1 N N N N N N 71.659 -75.378 -13.541 -3.044 -1.557 3.768  H15 A1AUH 41 
A1AUH H16 H16 H 0 1 N N N N N N 69.606 -83.307 -16.214 1.135  2.336  -1.205 H16 A1AUH 42 
A1AUH H17 H17 H 0 1 N N N N N N 71.215 -81.619 -16.321 -1.095 1.934  -1.780 H17 A1AUH 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 
A1AUH C09 F10 SING N N 1  
A1AUH C09 C08 SING N N 2  
A1AUH C08 O07 SING N N 3  
A1AUH O07 C01 SING N N 4  
A1AUH C24 C20 SING N N 5  
A1AUH O14 S11 DOUB N N 6  
A1AUH N19 C20 DOUB Y N 7  
A1AUH N19 C18 SING Y N 8  
A1AUH C01 C02 DOUB Y N 9  
A1AUH C01 C06 SING Y N 10 
A1AUH N16 C18 SING N N 11 
A1AUH N16 C15 SING N N 12 
A1AUH C20 C21 SING Y N 13 
A1AUH N12 C15 SING N N 14 
A1AUH N12 S11 SING N N 15 
A1AUH C02 C03 SING Y N 16 
A1AUH C18 N23 DOUB Y N 17 
A1AUH C15 O17 DOUB N N 18 
A1AUH S11 C06 SING N N 19 
A1AUH S11 O13 DOUB N N 20 
A1AUH C06 C05 DOUB Y N 21 
A1AUH C21 C22 DOUB Y N 22 
A1AUH C03 C04 DOUB Y N 23 
A1AUH N23 C22 SING Y N 24 
A1AUH C22 O25 SING N N 25 
A1AUH C05 C04 SING Y N 26 
A1AUH O25 C26 SING N N 27 
A1AUH C21 H1  SING N N 28 
A1AUH C24 H2  SING N N 29 
A1AUH C24 H3  SING N N 30 
A1AUH C24 H4  SING N N 31 
A1AUH C02 H5  SING N N 32 
A1AUH C03 H6  SING N N 33 
A1AUH C04 H7  SING N N 34 
A1AUH C05 H8  SING N N 35 
A1AUH C08 H9  SING N N 36 
A1AUH C08 H10 SING N N 37 
A1AUH C09 H11 SING N N 38 
A1AUH C09 H12 SING N N 39 
A1AUH C26 H13 SING N N 40 
A1AUH C26 H14 SING N N 41 
A1AUH C26 H15 SING N N 42 
A1AUH N12 H16 SING N N 43 
A1AUH 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 
A1AUH SMILES           ACDLabs              12.01 "O=C(Nc1nc(C)cc(OC)n1)NS(=O)(=O)c1ccccc1OCCF"                                                                                               
A1AUH InChI            InChI                1.06  "InChI=1S/C15H17FN4O5S/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)" 
A1AUH InChIKey         InChI                1.06  UMILVKYCJSHTOV-UHFFFAOYSA-N                                                                                                                 
A1AUH SMILES_CANONICAL CACTVS               3.385 "COc1cc(C)nc(NC(=O)N[S](=O)(=O)c2ccccc2OCCF)n1"                                                                                             
A1AUH SMILES           CACTVS               3.385 "COc1cc(C)nc(NC(=O)N[S](=O)(=O)c2ccccc2OCCF)n1"                                                                                             
A1AUH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2OCCF)OC"                                                                                               
A1AUH SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2OCCF)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 
A1AUH "SYSTEMATIC NAME" ACDLabs              12.01 "2-(2-fluoroethoxy)-N-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]benzene-1-sulfonamide" 
A1AUH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[2-(2-fluoranylethoxy)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 
A1AUH "Create component" 2024-06-05 RCSB 
A1AUH "Initial release"  2024-10-23 RCSB 
# 
