data_A1D79
# 
_chem_comp.id                                    A1D79 
_chem_comp.name                                  "1-[5-[2,3-bis(chloranyl)phenyl]-2,3-dihydro-1~{H}-inden-4-yl]-3-[4-(2-oxidanylpropan-2-yl)thiophen-2-yl]sulfonyl-urea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H22 Cl2 N2 O4 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-14 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        525.468 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D79 
_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        8ZEM 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
# 
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 
A1D79 N1  N1  N  0 1 N N N N N N -19.807 -35.223 -3.195  1.108  0.092  -0.047 N1  A1D79 1  
A1D79 C4  C1  C  0 1 Y N N N N N -22.304 -33.916 -5.593  3.677  2.701  0.420  C4  A1D79 2  
A1D79 C5  C2  C  0 1 Y N N N N N -21.359 -34.758 -5.005  3.083  1.445  0.320  C5  A1D79 3  
A1D79 C6  C3  C  0 1 Y N N N N N -20.756 -34.385 -3.794  1.713  1.348  0.055  C6  A1D79 4  
A1D79 C7  C4  C  0 1 N N N N N N -20.638 -32.548 -1.894  -0.522 2.668  -0.395 C7  A1D79 5  
A1D79 C8  C5  C  0 1 N N N N N N -20.978 -31.053 -2.053  -0.674 4.121  -0.892 C8  A1D79 6  
A1D79 C10 C6  C  0 1 Y N N N N N -20.992 -36.034 -5.668  3.898  0.218  0.493  C10 A1D79 7  
A1D79 C13 C7  C  0 1 Y N N N N N -20.277 -38.400 -6.935  5.420  -2.073 0.818  C13 A1D79 8  
A1D79 C15 C8  C  0 1 Y N N N N N -20.264 -36.003 -6.859  4.447  -0.087 1.737  C15 A1D79 9  
A1D79 C17 C9  C  0 1 Y N N N N N -16.336 -37.606 -5.000  -3.189 -0.836 0.872  C17 A1D79 10 
A1D79 C20 C10 C  0 1 Y N N N N N -16.925 -39.413 -6.630  -4.949 0.815  0.188  C20 A1D79 11 
A1D79 C21 C11 C  0 1 N N N N N N -15.284 -38.679 -8.392  -5.980 -0.632 -1.561 C21 A1D79 12 
A1D79 C22 C12 C  0 1 N N N N N N -16.153 -39.407 -9.422  -5.422 -0.180 -2.912 C22 A1D79 13 
A1D79 C1  C13 C  0 1 Y N N N N N -21.112 -33.185 -3.184  0.954  2.500  -0.106 C1  A1D79 14 
A1D79 C2  C14 C  0 1 Y N N N N N -22.053 -32.360 -3.776  1.555  3.741  -0.005 C2  A1D79 15 
A1D79 C3  C15 C  0 1 Y N N N N N -22.646 -32.727 -4.978  2.913  3.837  0.257  C3  A1D79 16 
A1D79 C9  C16 C  0 1 N N N N N N -22.252 -31.129 -2.919  0.521  4.828  -0.219 C9  A1D79 17 
A1D79 C11 C17 C  0 1 Y N N N N N -21.356 -37.264 -5.109  4.113  -0.638 -0.587 C11 A1D79 18 
A1D79 C12 C18 C  0 1 Y N N N N N -20.995 -38.441 -5.750  4.873  -1.780 -0.419 C12 A1D79 19 
A1D79 C14 C19 C  0 1 Y N N N N N -19.911 -37.183 -7.486  5.200  -1.233 1.894  C14 A1D79 20 
A1D79 C16 C20 C  0 1 N N N N N N -18.570 -35.381 -3.723  0.006  -0.186 0.677  C16 A1D79 21 
A1D79 N2  N2  N  0 1 N N N N N N -17.701 -36.208 -3.101  -0.509 -1.431 0.668  N2  A1D79 22 
A1D79 O1  O1  O  0 1 N N N N N N -18.253 -34.784 -4.738  -0.524 0.687  1.337  O1  A1D79 23 
A1D79 S1  S1  S  0 1 N N N N N N -16.164 -36.488 -3.654  -1.864 -1.773 1.558  S1  A1D79 24 
A1D79 O2  O2  O  0 1 N N N N N N -15.644 -35.271 -4.171  -1.633 -1.248 2.858  O2  A1D79 25 
A1D79 O3  O3  O  0 1 N N N N N N -15.513 -37.227 -2.635  -2.170 -3.139 1.314  O3  A1D79 26 
A1D79 C18 C21 C  0 1 Y N N N N N -15.648 -37.575 -6.141  -4.001 -1.251 -0.101 C18 A1D79 27 
A1D79 C19 C22 C  0 1 Y N N N N N -15.973 -38.571 -7.049  -4.973 -0.340 -0.479 C19 A1D79 28 
A1D79 S2  S2  S  0 1 Y N N N N N -17.464 -38.950 -5.022  -3.647 0.788  1.370  S2  A1D79 29 
A1D79 C23 C23 C  0 1 N N N N N N -13.969 -39.440 -8.216  -7.278 0.124  -1.266 C23 A1D79 30 
A1D79 O4  O4  O  0 1 N N N N N N -14.999 -37.371 -8.889  -6.245 -2.035 -1.600 O4  A1D79 31 
A1D79 CL1 CL1 CL 0 0 N N N N N N -22.256 -37.330 -3.624  3.427  -0.269 -2.139 CL1 A1D79 32 
A1D79 CL2 CL2 CL 0 0 N N N N N N -21.442 -39.975 -5.073  5.154  -2.840 -1.765 CL2 A1D79 33 
A1D79 H1  H1  H  0 1 N N N N N N -20.048 -35.716 -2.359  1.479  -0.578 -0.643 H1  A1D79 34 
A1D79 H2  H2  H  0 1 N N N N N N -22.768 -34.194 -6.528  4.733  2.784  0.628  H2  A1D79 35 
A1D79 H3  H3  H  0 1 N N N N N N -21.168 -32.977 -1.031  -1.105 2.515  0.513  H3  A1D79 36 
A1D79 H4  H4  H  0 1 N N N N N N -19.555 -32.689 -1.766  -0.839 1.969  -1.169 H4  A1D79 37 
A1D79 H5  H5  H  0 1 N N N N N N -20.172 -30.508 -2.567  -0.592 4.170  -1.978 H5  A1D79 38 
A1D79 H6  H6  H  0 1 N N N N N N -21.179 -30.579 -1.081  -1.619 4.548  -0.556 H6  A1D79 39 
A1D79 H7  H7  H  0 1 N N N N N N -20.002 -39.320 -7.430  6.014  -2.967 0.946  H7  A1D79 40 
A1D79 H8  H8  H  0 1 N N N N N N -19.976 -35.056 -7.291  4.284  0.573  2.576  H8  A1D79 41 
A1D79 H9  H9  H  0 1 N N N N N N -17.305 -40.251 -7.195  -5.629 1.639  0.029  H9  A1D79 42 
A1D79 H10 H10 H  0 1 N N N N N N -16.384 -40.419 -9.058  -5.220 0.891  -2.882 H10 A1D79 43 
A1D79 H11 H11 H  0 1 N N N N N N -17.089 -38.849 -9.572  -4.498 -0.718 -3.122 H11 A1D79 44 
A1D79 H12 H12 H  0 1 N N N N N N -15.610 -39.476 -10.376 -6.151 -0.391 -3.695 H12 A1D79 45 
A1D79 H13 H13 H  0 1 N N N N N N -23.379 -32.078 -5.434  3.376  4.810  0.336  H13 A1D79 46 
A1D79 H14 H14 H  0 1 N N N N N N -22.351 -30.230 -3.546  0.919  5.604  -0.873 H14 A1D79 47 
A1D79 H15 H15 H  0 1 N N N N N N -23.146 -31.235 -2.287  0.219  5.255  0.737  H15 A1D79 48 
A1D79 H16 H16 H  0 1 N N N N N N -19.349 -37.156 -8.408  5.629  -1.467 2.857  H16 A1D79 49 
A1D79 H17 H17 H  0 1 N N N N N N -17.999 -36.673 -2.268  -0.087 -2.127 0.141  H17 A1D79 50 
A1D79 H18 H18 H  0 1 N N N N N N -14.893 -36.829 -6.343  -3.908 -2.225 -0.560 H18 A1D79 51 
A1D79 H19 H19 H  0 1 N N N N N N -13.341 -38.921 -7.477  -7.076 1.195  -1.236 H19 A1D79 52 
A1D79 H20 H20 H  0 1 N N N N N N -14.180 -40.461 -7.865  -8.006 -0.086 -2.049 H20 A1D79 53 
A1D79 H21 H21 H  0 1 N N N N N N -13.440 -39.485 -9.179  -7.675 -0.198 -0.304 H21 A1D79 54 
A1D79 H22 H22 H  0 1 N N N N N N -14.460 -36.904 -8.262  -5.465 -2.578 -1.782 H22 A1D79 55 
# 
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 
A1D79 C22 C21 SING N N 1  
A1D79 O4  C21 SING N N 2  
A1D79 C21 C23 SING N N 3  
A1D79 C21 C19 SING N N 4  
A1D79 C14 C13 DOUB Y N 5  
A1D79 C14 C15 SING Y N 6  
A1D79 C19 C20 DOUB Y N 7  
A1D79 C19 C18 SING Y N 8  
A1D79 C13 C12 SING Y N 9  
A1D79 C15 C10 DOUB Y N 10 
A1D79 C20 S2  SING Y N 11 
A1D79 C18 C17 DOUB Y N 12 
A1D79 C12 C11 DOUB Y N 13 
A1D79 C12 CL2 SING N N 14 
A1D79 C10 C11 SING Y N 15 
A1D79 C10 C5  SING N N 16 
A1D79 C4  C5  DOUB Y N 17 
A1D79 C4  C3  SING Y N 18 
A1D79 C11 CL1 SING N N 19 
A1D79 S2  C17 SING Y N 20 
A1D79 C5  C6  SING Y N 21 
A1D79 C17 S1  SING N N 22 
A1D79 C3  C2  DOUB Y N 23 
A1D79 O1  C16 DOUB N N 24 
A1D79 O2  S1  DOUB N N 25 
A1D79 C6  N1  SING N N 26 
A1D79 C6  C1  DOUB Y N 27 
A1D79 C2  C1  SING Y N 28 
A1D79 C2  C9  SING N N 29 
A1D79 C16 N1  SING N N 30 
A1D79 C16 N2  SING N N 31 
A1D79 S1  N2  SING N N 32 
A1D79 S1  O3  DOUB N N 33 
A1D79 C1  C7  SING N N 34 
A1D79 C9  C8  SING N N 35 
A1D79 C8  C7  SING N N 36 
A1D79 N1  H1  SING N N 37 
A1D79 C4  H2  SING N N 38 
A1D79 C7  H3  SING N N 39 
A1D79 C7  H4  SING N N 40 
A1D79 C8  H5  SING N N 41 
A1D79 C8  H6  SING N N 42 
A1D79 C13 H7  SING N N 43 
A1D79 C15 H8  SING N N 44 
A1D79 C20 H9  SING N N 45 
A1D79 C22 H10 SING N N 46 
A1D79 C22 H11 SING N N 47 
A1D79 C22 H12 SING N N 48 
A1D79 C3  H13 SING N N 49 
A1D79 C9  H14 SING N N 50 
A1D79 C9  H15 SING N N 51 
A1D79 C14 H16 SING N N 52 
A1D79 N2  H17 SING N N 53 
A1D79 C18 H18 SING N N 54 
A1D79 C23 H19 SING N N 55 
A1D79 C23 H20 SING N N 56 
A1D79 C23 H21 SING N N 57 
A1D79 O4  H22 SING N N 58 
# 
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 
A1D79 InChI            InChI                1.06  "InChI=1S/C23H22Cl2N2O4S2/c1-23(2,29)14-11-19(32-12-14)33(30,31)27-22(28)26-21-15-6-3-5-13(15)9-10-17(21)16-7-4-8-18(24)20(16)25/h4,7-12,29H,3,5-6H2,1-2H3,(H2,26,27,28)" 
A1D79 InChIKey         InChI                1.06  SZXAJFHUVSPWPP-UHFFFAOYSA-N                                                                                                                                               
A1D79 SMILES_CANONICAL CACTVS               3.385 "CC(C)(O)c1csc(c1)[S](=O)(=O)NC(=O)Nc2c3CCCc3ccc2c4cccc(Cl)c4Cl"                                                                                                          
A1D79 SMILES           CACTVS               3.385 "CC(C)(O)c1csc(c1)[S](=O)(=O)NC(=O)Nc2c3CCCc3ccc2c4cccc(Cl)c4Cl"                                                                                                          
A1D79 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)(c1cc(sc1)S(=O)(=O)NC(=O)Nc2c(ccc3c2CCC3)c4cccc(c4Cl)Cl)O"                                                                                                          
A1D79 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(c1cc(sc1)S(=O)(=O)NC(=O)Nc2c(ccc3c2CCC3)c4cccc(c4Cl)Cl)O"                                                                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1D79 
_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        "1-[5-[2,3-bis(chloranyl)phenyl]-2,3-dihydro-1~{H}-inden-4-yl]-3-[4-(2-oxidanylpropan-2-yl)thiophen-2-yl]sulfonyl-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 
A1D79 "Create component" 2024-05-14 PDBC 
A1D79 "Initial release"  2024-10-02 RCSB 
# 
