data_YGW
# 
_chem_comp.id                                    YGW 
_chem_comp.name                                  "N-(4-{3-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxopropoxy}phenyl)methanesulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H23 F2 N3 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-02-02 
_chem_comp.pdbx_modified_date                    2023-02-24 
_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                        439.476 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YGW 
_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        8G18 
_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.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 
YGW C01 C1  C 0 1 Y N N 185.471 -66.447 292.445 6.159  -0.167 1.468  C01 YGW 1  
YGW C02 C2  C 0 1 Y N N 184.617 -67.503 292.402 6.892  -1.318 1.683  C02 YGW 2  
YGW C03 C3  C 0 1 Y N N 185.139 -68.748 292.506 7.107  -2.207 0.645  C03 YGW 3  
YGW C04 C4  C 0 1 Y N N 186.481 -68.961 292.643 6.587  -1.946 -0.614 C04 YGW 4  
YGW C05 C5  C 0 1 Y N N 187.339 -67.917 292.685 5.852  -0.795 -0.833 C05 YGW 5  
YGW C06 C6  C 0 1 Y N N 186.811 -66.674 292.573 5.637  0.098  0.208  C06 YGW 6  
YGW N07 N1  N 0 1 N N N 187.669 -65.534 292.610 4.889  1.260  -0.009 N07 YGW 7  
YGW C08 C7  C 0 1 N N N 189.001 -65.533 293.215 4.436  1.340  -1.405 C08 YGW 8  
YGW C09 C8  C 0 1 N N N 190.006 -64.832 292.302 3.691  2.660  -1.621 C09 YGW 9  
YGW N10 N2  N 0 1 N N N 189.499 -63.600 291.857 2.552  2.734  -0.695 N10 YGW 10 
YGW C11 C9  C 0 1 N N N 188.515 -63.868 290.940 3.006  2.654  0.700  C11 YGW 11 
YGW C12 C10 C 0 1 N N N 187.339 -64.464 291.688 3.750  1.334  0.917  C12 YGW 12 
YGW C13 C11 C 0 1 N N N 190.415 -62.808 291.397 1.565  1.687  -0.990 C13 YGW 13 
YGW C14 C12 C 0 1 N N N 189.906 -61.397 291.038 0.311  1.940  -0.193 C14 YGW 14 
YGW C15 C13 C 0 1 N N N 190.872 -60.226 291.093 -0.862 1.003  -0.317 C15 YGW 15 
YGW O16 O1  O 0 1 N N N 191.644 -60.329 292.246 -1.922 1.452  0.530  O16 YGW 16 
YGW C17 C14 C 0 1 Y N N 192.792 -59.550 292.208 -3.063 0.711  0.537  C17 YGW 17 
YGW C18 C15 C 0 1 Y N N 193.051 -58.668 291.174 -3.155 -0.426 -0.251 C18 YGW 18 
YGW C19 C16 C 0 1 Y N N 194.196 -57.905 291.194 -4.313 -1.179 -0.245 C19 YGW 19 
YGW C20 C17 C 0 1 Y N N 195.092 -58.081 292.222 -5.385 -0.796 0.551  C20 YGW 20 
YGW C21 C18 C 0 1 Y N N 194.822 -58.968 293.246 -5.292 0.343  1.339  C21 YGW 21 
YGW C22 C19 C 0 1 Y N N 193.668 -59.707 293.237 -4.131 1.091  1.336  C22 YGW 22 
YGW N23 N3  N 0 1 N N N 196.309 -57.297 292.308 -6.559 -1.558 0.558  N23 YGW 23 
YGW S24 S1  S 0 1 N N N 197.629 -57.260 291.199 -7.904 -1.013 -0.241 S24 YGW 24 
YGW C25 C20 C 0 1 N N N 198.185 -56.303 289.770 -7.405 -0.963 -1.985 C25 YGW 25 
YGW O26 O2  O 0 1 N N N 198.753 -58.028 291.663 -8.873 -2.031 -0.029 O26 YGW 26 
YGW O27 O3  O 0 1 N N N 196.759 -58.085 290.042 -8.101 0.302  0.260  O27 YGW 27 
YGW O28 O4  O 0 1 N N N 188.812 -61.163 290.652 0.246  2.895  0.543  O28 YGW 28 
YGW F29 F1  F 0 1 N N N 186.980 -70.223 292.697 6.799  -2.815 -1.626 F29 YGW 29 
YGW F30 F2  F 0 1 N N N 184.293 -69.791 292.458 7.825  -3.332 0.858  F30 YGW 30 
YGW H1  H1  H 0 1 N N N 185.093 -65.437 292.379 5.988  0.525  2.280  H1  YGW 31 
YGW H2  H2  H 0 1 N N N 183.553 -67.354 292.288 7.298  -1.523 2.663  H2  YGW 32 
YGW H3  H3  H 0 1 N N N 188.402 -68.068 292.803 5.448  -0.590 -1.813 H3  YGW 33 
YGW H4  H4  H 0 1 N N N 189.324 -66.572 293.379 5.298  1.296  -2.070 H4  YGW 34 
YGW H5  H5  H 0 1 N N N 188.960 -65.006 294.179 3.767  0.506  -1.619 H5  YGW 35 
YGW H6  H6  H 0 1 N N N 190.212 -65.473 291.432 4.368  3.494  -1.433 H6  YGW 36 
YGW H7  H7  H 0 1 N N N 190.939 -64.659 292.858 3.329  2.709  -2.648 H7  YGW 37 
YGW H9  H9  H 0 1 N N N 188.885 -64.584 290.192 3.674  3.487  0.915  H9  YGW 38 
YGW H10 H10 H 0 1 N N N 188.208 -62.939 290.438 2.144  2.698  1.366  H10 YGW 39 
YGW H11 H11 H 0 1 N N N 186.857 -63.658 292.261 3.074  0.500  0.729  H11 YGW 40 
YGW H12 H12 H 0 1 N N N 186.630 -64.861 290.946 4.112  1.285  1.943  H12 YGW 41 
YGW H13 H13 H 0 1 N N N 190.841 -63.262 290.490 1.329  1.699  -2.054 H13 YGW 42 
YGW H14 H14 H 0 1 N N N 191.200 -62.708 292.161 1.977  0.714  -0.720 H14 YGW 43 
YGW H15 H15 H 0 1 N N N 191.526 -60.245 290.209 -1.206 0.984  -1.351 H15 YGW 44 
YGW H16 H16 H 0 1 N N N 190.307 -59.282 291.111 -0.558 -0.001 -0.017 H16 YGW 45 
YGW H17 H17 H 0 1 N N N 192.356 -58.578 290.353 -2.322 -0.724 -0.870 H17 YGW 46 
YGW H18 H18 H 0 1 N N N 194.387 -57.181 290.416 -4.385 -2.065 -0.858 H18 YGW 47 
YGW H19 H19 H 0 1 N N N 195.525 -59.080 294.059 -6.125 0.641  1.958  H19 YGW 48 
YGW H20 H20 H 0 1 N N N 193.457 -60.404 294.035 -4.056 1.975  1.953  H20 YGW 49 
YGW H21 H21 H 0 1 N N N 196.719 -57.561 293.181 -6.585 -2.405 1.030  H21 YGW 50 
YGW H22 H22 H 0 1 N N N 198.884 -55.521 290.101 -8.259 -0.676 -2.598 H22 YGW 51 
YGW H23 H23 H 0 1 N N N 198.692 -56.970 289.057 -6.605 -0.234 -2.112 H23 YGW 52 
YGW H24 H24 H 0 1 N N N 197.317 -55.836 289.282 -7.052 -1.948 -2.290 H24 YGW 53 
# 
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 
YGW C25 S24 SING N N 1  
YGW O27 S24 DOUB N N 2  
YGW O28 C14 DOUB N N 3  
YGW C11 C12 SING N N 4  
YGW C11 N10 SING N N 5  
YGW C14 C15 SING N N 6  
YGW C14 C13 SING N N 7  
YGW C15 O16 SING N N 8  
YGW C18 C19 DOUB Y N 9  
YGW C18 C17 SING Y N 10 
YGW C19 C20 SING Y N 11 
YGW S24 O26 DOUB N N 12 
YGW S24 N23 SING N N 13 
YGW C13 N10 SING N N 14 
YGW C12 N07 SING N N 15 
YGW N10 C09 SING N N 16 
YGW C17 O16 SING N N 17 
YGW C17 C22 DOUB Y N 18 
YGW C20 N23 SING N N 19 
YGW C20 C21 DOUB Y N 20 
YGW C09 C08 SING N N 21 
YGW C02 C01 DOUB Y N 22 
YGW C02 C03 SING Y N 23 
YGW C01 C06 SING Y N 24 
YGW F30 C03 SING N N 25 
YGW C03 C04 DOUB Y N 26 
YGW C06 N07 SING N N 27 
YGW C06 C05 DOUB Y N 28 
YGW N07 C08 SING N N 29 
YGW C04 C05 SING Y N 30 
YGW C04 F29 SING N N 31 
YGW C22 C21 SING Y N 32 
YGW C01 H1  SING N N 33 
YGW C02 H2  SING N N 34 
YGW C05 H3  SING N N 35 
YGW C08 H4  SING N N 36 
YGW C08 H5  SING N N 37 
YGW C09 H6  SING N N 38 
YGW C09 H7  SING N N 39 
YGW C11 H9  SING N N 40 
YGW C11 H10 SING N N 41 
YGW C12 H11 SING N N 42 
YGW C12 H12 SING N N 43 
YGW C13 H13 SING N N 44 
YGW C13 H14 SING N N 45 
YGW C15 H15 SING N N 46 
YGW C15 H16 SING N N 47 
YGW C18 H17 SING N N 48 
YGW C19 H18 SING N N 49 
YGW C21 H19 SING N N 50 
YGW C22 H20 SING N N 51 
YGW N23 H21 SING N N 52 
YGW C25 H22 SING N N 53 
YGW C25 H23 SING N N 54 
YGW C25 H24 SING N N 55 
# 
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 
YGW SMILES           ACDLabs              12.01 "O=C(CN1CCN(CC1)c1ccc(F)c(F)c1)COc1ccc(NS(C)(=O)=O)cc1"                                                                                          
YGW InChI            InChI                1.06  "InChI=1S/C20H23F2N3O4S/c1-30(27,28)23-15-2-5-18(6-3-15)29-14-17(26)13-24-8-10-25(11-9-24)16-4-7-19(21)20(22)12-16/h2-7,12,23H,8-11,13-14H2,1H3" 
YGW InChIKey         InChI                1.06  DOZAIKQGJALOLT-UHFFFAOYSA-N                                                                                                                      
YGW SMILES_CANONICAL CACTVS               3.385 "C[S](=O)(=O)Nc1ccc(OCC(=O)CN2CCN(CC2)c3ccc(F)c(F)c3)cc1"                                                                                        
YGW SMILES           CACTVS               3.385 "C[S](=O)(=O)Nc1ccc(OCC(=O)CN2CCN(CC2)c3ccc(F)c(F)c3)cc1"                                                                                        
YGW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)Nc1ccc(cc1)OCC(=O)CN2CCN(CC2)c3ccc(c(c3)F)F"                                                                                          
YGW SMILES           "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)Nc1ccc(cc1)OCC(=O)CN2CCN(CC2)c3ccc(c(c3)F)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 
YGW "SYSTEMATIC NAME" ACDLabs              12.01 "N-(4-{3-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxopropoxy}phenyl)methanesulfonamide"                     
YGW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[4-[3-[4-[3,4-bis(fluoranyl)phenyl]piperazin-1-yl]-2-oxidanylidene-propoxy]phenyl]methanesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YGW "Create component" 2023-02-02 RCSB 
YGW "Initial release"  2023-03-01 RCSB 
# 
