data_A1ADU
# 
_chem_comp.id                                    A1ADU 
_chem_comp.name                                  "(S~1~S,3R)-N-{3,5-dichloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-3-(dimethylamino)pyrrolidine-1-sulfonimidoyl fluoride" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H27 Cl2 F N4 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-29 
_chem_comp.pdbx_modified_date                    2024-05-31 
_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                        529.455 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ADU 
_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        8VQM 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1ADU C1  C1  C  0 1 N N N N N N -16.443 13.019 -4.371  2.175  -0.052 -1.122 C1  A1ADU 1  
A1ADU C10 C2  C  0 1 N N N N N N -19.754 8.913  -13.430 -6.304 -0.674 -1.525 C10 A1ADU 2  
A1ADU C11 C3  C  0 1 N N N N N N -18.811 9.968  -12.943 -5.408 0.558  -1.244 C11 A1ADU 3  
A1ADU C12 C4  C  0 1 Y N N N N N -16.409 11.359 -7.803  -1.484 -0.024 -0.352 C12 A1ADU 4  
A1ADU C13 C5  C  0 1 Y N N N N N -16.000 12.011 -6.648  -0.221 -0.458 -0.617 C13 A1ADU 5  
A1ADU C14 C6  C  0 1 N N N N N N -16.423 15.097 -3.051  4.390  -0.794 -0.368 C14 A1ADU 6  
A1ADU C15 C7  C  0 1 N N N N N N -16.868 15.217 -5.446  2.646  -0.030 1.287  C15 A1ADU 7  
A1ADU C16 C8  C  0 1 N N N N N N -15.824 16.305 -5.529  3.735  0.827  1.944  C16 A1ADU 8  
A1ADU C17 C9  C  0 1 N N S N N N -15.372 16.190 -3.215  5.393  0.100  0.370  C17 A1ADU 9  
A1ADU C18 C10 C  0 1 Y N N N N N -15.271 17.037 -1.972  6.769  -0.509 0.281  C18 A1ADU 10 
A1ADU C19 C11 C  0 1 Y N N N N N -14.119 17.029 -1.195  7.121  -1.548 1.122  C19 A1ADU 11 
A1ADU C2  C12 C  0 1 Y N N N N N -16.893 12.320 -5.623  0.819  0.455  -0.837 C2  A1ADU 12 
A1ADU C20 C13 C  0 1 Y N N N N N -14.041 17.806 -0.049  8.383  -2.106 1.040  C20 A1ADU 13 
A1ADU C21 C14 C  0 1 Y N N N N N -15.108 18.588 0.333   9.293  -1.625 0.117  C21 A1ADU 14 
A1ADU C22 C15 C  0 1 Y N N N N N -16.255 18.600 -0.426  8.941  -0.586 -0.724 C22 A1ADU 15 
A1ADU C23 C16 C  0 1 Y N N N N N -16.342 17.826 -1.574  7.678  -0.031 -0.645 C23 A1ADU 16 
A1ADU C3  C17 C  0 1 Y N N N N N -18.223 11.941 -5.793  0.601  1.839  -0.793 C3  A1ADU 17 
A1ADU C4  C18 C  0 1 Y N N N N N -18.654 11.287 -6.936  -0.637 2.341  -0.532 C4  A1ADU 18 
A1ADU C5  C19 C  0 1 Y N N N N N -17.747 10.997 -7.950  -1.750 1.416  -0.303 C5  A1ADU 19 
A1ADU C6  C20 C  0 1 N N N N N N -19.892 9.040  -11.019 -6.199 -0.264 0.859  C6  A1ADU 20 
A1ADU C7  C21 C  0 1 N N R N N N -20.777 8.865  -12.265 -7.177 -0.723 -0.243 C7  A1ADU 21 
A1ADU C8  C22 C  0 1 N N N N N N -22.339 7.467  -13.565 -8.436 -2.152 1.251  C8  A1ADU 22 
A1ADU C9  C23 C  0 1 N N N N N N -22.887 8.049  -11.279 -8.413 -2.608 -1.127 C9  A1ADU 23 
A1ADU F1  F1  F  0 1 N N N N N N -17.579 11.905 -10.961 -2.970 0.031  1.696  F1  A1ADU 24 
A1ADU N1  N1  N  0 1 N N N N N N -18.225 10.335 -9.076  -2.965 1.870  -0.048 N1  A1ADU 25 
A1ADU N2  N2  N  0 1 N N N N N N -18.606 9.542  -11.549 -5.128 0.500  0.202  N2  A1ADU 26 
A1ADU N3  N3  N  0 1 N N N N N N -21.816 7.831  -12.250 -7.646 -2.091 0.014  N3  A1ADU 27 
A1ADU N4  N4  N  0 1 N N N N N N -16.576 14.354 -4.298  3.035  -0.282 -0.110 N4  A1ADU 28 
A1ADU O1  O1  O  0 1 N N N N N N -15.990 12.352 -3.442  2.515  -0.267 -2.269 O1  A1ADU 29 
A1ADU O2  O2  O  0 1 N N N N N N -16.278 9.854  -10.607 -4.275 2.125  1.923  O2  A1ADU 30 
A1ADU O3  O3  O  0 1 N N N N N N -15.734 17.040 -4.301  5.007  0.208  1.742  O3  A1ADU 31 
A1ADU S1  S1  S  0 1 N N S N N N -17.611 10.381 -10.567 -3.824 1.181  0.961  S1  A1ADU 32 
A1ADU CL1 CL1 CL 0 0 N N N N N N -19.403 12.281 -4.565  1.927  2.924  -1.072 CL1 A1ADU 33 
A1ADU CL2 CL2 CL 0 0 N N N N N N -14.324 12.443 -6.519  0.105  -2.162 -0.684 CL2 A1ADU 34 
A1ADU H1  H1  H  0 1 N N N N N N -20.233 9.206  -14.376 -6.919 -0.516 -2.411 H1  A1ADU 35 
A1ADU H2  H2  H  0 1 N N N N N N -19.245 7.946  -13.560 -5.704 -1.579 -1.624 H2  A1ADU 36 
A1ADU H3  H3  H  0 1 N N N N N N -17.869 9.960  -13.510 -4.481 0.491  -1.813 H3  A1ADU 37 
A1ADU H4  H4  H  0 1 N N N N N N -19.263 10.969 -12.997 -5.939 1.478  -1.491 H4  A1ADU 38 
A1ADU H5  H5  H  0 1 N N N N N N -15.696 11.134 -8.582  -2.281 -0.733 -0.183 H5  A1ADU 39 
A1ADU H6  H6  H  0 1 N N N N N N -17.386 15.556 -2.781  4.594  -0.768 -1.439 H6  A1ADU 40 
A1ADU H7  H7  H  0 1 N N N N N N -16.109 14.408 -2.253  4.472  -1.817 -0.003 H7  A1ADU 41 
A1ADU H8  H8  H  0 1 N N N N N N -17.862 15.670 -5.322  2.552  -0.976 1.819  H8  A1ADU 42 
A1ADU H9  H9  H  0 1 N N N N N N -16.850 14.619 -6.369  1.694  0.501  1.312  H9  A1ADU 43 
A1ADU H10 H10 H  0 1 N N N N N N -14.847 15.848 -5.745  3.737  1.820  1.495  H10 A1ADU 44 
A1ADU H11 H11 H  0 1 N N N N N N -16.092 16.997 -6.341  3.536  0.911  3.013  H11 A1ADU 45 
A1ADU H12 H12 H  0 1 N N N N N N -14.397 15.719 -3.409  5.403  1.090  -0.086 H12 A1ADU 46 
A1ADU H13 H13 H  0 1 N N N N N N -13.280 16.414 -1.485  6.410  -1.924 1.843  H13 A1ADU 47 
A1ADU H14 H14 H  0 1 N N N N N N -13.140 17.798 0.546   8.659  -2.917 1.697  H14 A1ADU 48 
A1ADU H15 H15 H  0 1 N N N N N N -15.044 19.191 1.227   10.280 -2.061 0.054  H15 A1ADU 49 
A1ADU H16 H16 H  0 1 N N N N N N -17.091 19.214 -0.127  9.653  -0.210 -1.444 H16 A1ADU 50 
A1ADU H17 H17 H  0 1 N N N N N N -17.248 17.837 -2.162  7.401  0.778  -1.305 H17 A1ADU 51 
A1ADU H18 H18 H  0 1 N N N N N N -19.691 11.003 -7.039  -0.798 3.409  -0.499 H18 A1ADU 52 
A1ADU H19 H19 H  0 1 N N N N N N -20.337 9.767  -10.324 -6.720 0.370  1.576  H19 A1ADU 53 
A1ADU H20 H20 H  0 1 N N N N N N -19.752 8.079  -10.503 -5.780 -1.132 1.367  H20 A1ADU 54 
A1ADU H21 H21 H  0 1 N N N N N N -21.323 9.817  -12.346 -8.020 -0.036 -0.325 H21 A1ADU 55 
A1ADU H22 H22 H  0 1 N N N N N N -23.108 6.689  -13.452 -9.303 -1.497 1.162  H22 A1ADU 56 
A1ADU H23 H23 H  0 1 N N N N N N -22.782 8.354  -14.042 -8.771 -3.176 1.418  H23 A1ADU 57 
A1ADU H24 H24 H  0 1 N N N N N N -21.520 7.084  -14.192 -7.822 -1.829 2.091  H24 A1ADU 58 
A1ADU H25 H25 H  0 1 N N N N N N -22.451 8.320  -10.306 -7.752 -2.726 -1.986 H25 A1ADU 59 
A1ADU H26 H26 H  0 1 N N N N N N -23.538 8.864  -11.628 -8.846 -3.573 -0.866 H26 A1ADU 60 
A1ADU H27 H27 H  0 1 N N N N N N -23.478 7.127  -11.172 -9.211 -1.908 -1.376 H27 A1ADU 61 
# 
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 
A1ADU C8  N3  SING N N 1  
A1ADU C10 C11 SING N N 2  
A1ADU C10 C7  SING N N 3  
A1ADU C11 N2  SING N N 4  
A1ADU C7  N3  SING N N 5  
A1ADU C7  C6  SING N N 6  
A1ADU N3  C9  SING N N 7  
A1ADU N2  C6  SING N N 8  
A1ADU N2  S1  SING N N 9  
A1ADU F1  S1  SING N N 10 
A1ADU O2  S1  DOUB N N 11 
A1ADU S1  N1  DOUB N N 12 
A1ADU N1  C5  SING N N 13 
A1ADU C5  C12 DOUB Y N 14 
A1ADU C5  C4  SING Y N 15 
A1ADU C12 C13 SING Y N 16 
A1ADU C4  C3  DOUB Y N 17 
A1ADU C13 CL2 SING N N 18 
A1ADU C13 C2  DOUB Y N 19 
A1ADU C3  C2  SING Y N 20 
A1ADU C3  CL1 SING N N 21 
A1ADU C2  C1  SING N N 22 
A1ADU C16 C15 SING N N 23 
A1ADU C16 O3  SING N N 24 
A1ADU C15 N4  SING N N 25 
A1ADU C1  N4  SING N N 26 
A1ADU C1  O1  DOUB N N 27 
A1ADU O3  C17 SING N N 28 
A1ADU N4  C14 SING N N 29 
A1ADU C17 C14 SING N N 30 
A1ADU C17 C18 SING N N 31 
A1ADU C18 C23 DOUB Y N 32 
A1ADU C18 C19 SING Y N 33 
A1ADU C23 C22 SING Y N 34 
A1ADU C19 C20 DOUB Y N 35 
A1ADU C22 C21 DOUB Y N 36 
A1ADU C20 C21 SING Y N 37 
A1ADU C10 H1  SING N N 38 
A1ADU C10 H2  SING N N 39 
A1ADU C11 H3  SING N N 40 
A1ADU C11 H4  SING N N 41 
A1ADU C12 H5  SING N N 42 
A1ADU C14 H6  SING N N 43 
A1ADU C14 H7  SING N N 44 
A1ADU C15 H8  SING N N 45 
A1ADU C15 H9  SING N N 46 
A1ADU C16 H10 SING N N 47 
A1ADU C16 H11 SING N N 48 
A1ADU C17 H12 SING N N 49 
A1ADU C19 H13 SING N N 50 
A1ADU C20 H14 SING N N 51 
A1ADU C21 H15 SING N N 52 
A1ADU C22 H16 SING N N 53 
A1ADU C23 H17 SING N N 54 
A1ADU C4  H18 SING N N 55 
A1ADU C6  H19 SING N N 56 
A1ADU C6  H20 SING N N 57 
A1ADU C7  H21 SING N N 58 
A1ADU C8  H22 SING N N 59 
A1ADU C8  H23 SING N N 60 
A1ADU C8  H24 SING N N 61 
A1ADU C9  H25 SING N N 62 
A1ADU C9  H26 SING N N 63 
A1ADU C9  H27 SING N N 64 
# 
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 
A1ADU SMILES           ACDLabs              12.01 "O=C(N1CC(OCC1)c1ccccc1)c1c(Cl)cc(N=S(F)(=O)N2CCC(C2)N(C)C)cc1Cl"                                                                                                                            
A1ADU InChI            InChI                1.06  "InChI=1S/C23H27Cl2FN4O3S/c1-28(2)18-8-9-30(14-18)34(26,32)27-17-12-19(24)22(20(25)13-17)23(31)29-10-11-33-21(15-29)16-6-4-3-5-7-16/h3-7,12-13,18,21H,8-11,14-15H2,1-2H3/t18-,21-,34-/m1/s1" 
A1ADU InChIKey         InChI                1.06  OKUDLLICJLGJGV-ADTJAAABSA-N                                                                                                                                                                  
A1ADU SMILES_CANONICAL CACTVS               3.385 "CN(C)[C@@H]1CCN(C1)[S@](F)(=O)=Nc2cc(Cl)c(c(Cl)c2)C(=O)N3CCO[C@H](C3)c4ccccc4"                                                                                                              
A1ADU SMILES           CACTVS               3.385 "CN(C)[CH]1CCN(C1)[S](F)(=O)=Nc2cc(Cl)c(c(Cl)c2)C(=O)N3CCO[CH](C3)c4ccccc4"                                                                                                                  
A1ADU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)[C@@H]1CCN(C1)[S@@](=Nc2cc(c(c(c2)Cl)C(=O)N3CCO[C@H](C3)c4ccccc4)Cl)(=O)F"                                                                                                             
A1ADU SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)C1CCN(C1)S(=Nc2cc(c(c(c2)Cl)C(=O)N3CCOC(C3)c4ccccc4)Cl)(=O)F"                                                                                                                          
# 
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 
A1ADU "SYSTEMATIC NAME" ACDLabs              12.01 "(S~1~S,3R)-N-{3,5-dichloro-4-[(2S)-2-phenylmorpholine-4-carbonyl]phenyl}-3-(dimethylamino)pyrrolidine-1-sulfonimidoyl fluoride"                                          
A1ADU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[2,6-bis(chloranyl)-4-[[[(3~{R})-3-(dimethylamino)pyrrolidin-1-yl]-fluoranyl-oxidanylidene-$l^{6}-sulfanylidene]amino]phenyl]-[(2~{S})-2-phenylmorpholin-4-yl]methanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ADU "Create component" 2024-01-29 RCSB 
A1ADU "Initial release"  2024-06-05 RCSB 
# 
