data_XNR
# 
_chem_comp.id                                    XNR 
_chem_comp.name                                  "N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)-4-fluorobenzene-1-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H31 F2 N3 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-11-30 
_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                        491.594 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XNR 
_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        8FB1 
_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 
XNR C1  C1  C 0 1 Y N N -13.401 -54.726 -23.148 1.925  -0.768 0.319  C1  XNR 1  
XNR C2  C2  C 0 1 Y N N -13.655 -53.752 -22.169 2.154  -1.622 -0.752 C2  XNR 2  
XNR C3  C3  C 0 1 Y N N -13.702 -54.108 -20.792 1.459  -1.445 -1.935 C3  XNR 3  
XNR C4  C4  C 0 1 Y N N -13.543 -55.422 -20.388 0.536  -0.418 -2.050 C4  XNR 4  
XNR C5  C5  C 0 1 Y N N -13.331 -56.441 -21.321 0.308  0.432  -0.984 C5  XNR 5  
XNR C6  C6  C 0 1 Y N N -13.298 -56.116 -22.746 0.998  0.260  0.200  C6  XNR 6  
XNR C7  C7  C 0 1 N N N -13.106 -57.206 -23.799 0.747  1.187  1.361  C7  XNR 7  
XNR C8  C8  C 0 1 N N N -13.224 -57.886 -20.793 -0.697 1.548  -1.114 C8  XNR 8  
XNR F9  F1  F 0 1 N N N -13.918 -53.172 -19.870 1.681  -2.274 -2.979 F9  XNR 9  
XNR N10 N1  N 0 1 N N N -13.444 -54.362 -24.527 2.621  -0.947 1.517  N10 XNR 10 
XNR N11 N2  N 0 1 N N N -11.919 -58.518 -21.077 -1.905 1.211  -0.349 N11 XNR 11 
XNR C12 C9  C 0 1 N N N -11.922 -59.922 -20.557 -2.662 0.138  -1.006 C12 XNR 12 
XNR C13 C10 C 0 1 N N N -10.661 -60.662 -21.019 -3.809 -0.308 -0.092 C13 XNR 13 
XNR N14 N3  N 0 1 N N N -9.414  -59.822 -20.662 -4.600 0.877  0.276  N14 XNR 14 
XNR C15 C11 C 0 1 N N S -9.399  -58.345 -21.019 -3.891 2.047  0.815  C15 XNR 15 
XNR C16 C12 C 0 1 N N N -10.736 -57.698 -20.549 -2.741 2.400  -0.135 C16 XNR 16 
XNR C17 C13 C 0 1 N N N -9.173  -58.140 -22.533 -3.330 1.716  2.200  C17 XNR 17 
XNR C18 C14 C 0 1 N N N -8.302  -60.386 -20.009 -5.939 0.889  0.123  C18 XNR 18 
XNR O19 O1  O 0 1 N N N -7.361  -59.693 -19.781 -6.575 1.874  0.431  O19 XNR 19 
XNR S20 S1  S 0 1 N N N -12.190 -53.545 -25.325 4.196  -1.457 1.492  S20 XNR 20 
XNR C21 C15 C 0 1 Y N N -10.804 -54.635 -25.402 5.117  -0.260 0.585  C21 XNR 21 
XNR O22 O2  O 0 1 N N N -12.631 -53.363 -26.681 4.661  -1.391 2.832  O22 XNR 22 
XNR C23 C16 C 0 1 Y N N -9.582  -54.266 -24.777 5.691  0.812  1.242  C23 XNR 23 
XNR C24 C17 C 0 1 Y N N -8.483  -55.136 -24.819 6.414  1.752  0.532  C24 XNR 24 
XNR C25 C18 C 0 1 Y N N -8.582  -56.373 -25.516 6.565  1.618  -0.838 C25 XNR 25 
XNR C26 C19 C 0 1 Y N N -9.804  -56.750 -26.153 5.990  0.543  -1.495 C26 XNR 26 
XNR C27 C20 C 0 1 Y N N -10.899 -55.863 -26.133 5.271  -0.398 -0.782 C27 XNR 27 
XNR C28 C21 C 0 1 N N N -8.277  -61.847 -19.550 -6.645 -0.322 -0.432 C28 XNR 28 
XNR C29 C22 C 0 1 N N N -8.076  -61.923 -18.011 -8.165 -0.070 -0.513 C29 XNR 29 
XNR C30 C23 C 0 1 N N N -6.697  -62.569 -17.799 -8.850 -1.395 -0.136 C30 XNR 30 
XNR C31 C24 C 0 1 N N N -6.536  -63.486 -19.029 -7.723 -2.405 0.161  C31 XNR 31 
XNR C32 C25 C 0 1 N N N -7.098  -62.616 -20.187 -6.510 -1.520 0.539  C32 XNR 32 
XNR F33 F2  F 0 1 N N N -7.529  -57.193 -25.548 7.271  2.536  -1.533 F33 XNR 33 
XNR O34 O3  O 0 1 N N N -11.820 -52.462 -24.503 4.218  -2.650 0.720  O34 XNR 34 
XNR H1  H1  H 0 1 N N N -13.816 -52.725 -22.463 2.874  -2.421 -0.662 H1  XNR 35 
XNR H2  H2  H 0 1 N N N -13.583 -55.664 -19.336 -0.006 -0.282 -2.974 H2  XNR 36 
XNR H3  H3  H 0 1 N N N -12.032 -57.353 -23.983 1.363  2.080  1.253  H3  XNR 37 
XNR H4  H4  H 0 1 N N N -13.548 -58.146 -23.438 -0.305 1.472  1.377  H4  XNR 38 
XNR H5  H5  H 0 1 N N N -13.600 -56.903 -24.734 1.001  0.681  2.292  H5  XNR 39 
XNR H6  H6  H 0 1 N N N -13.375 -57.871 -19.703 -0.266 2.471  -0.726 H6  XNR 40 
XNR H7  H7  H 0 1 N N N -14.014 -58.489 -21.265 -0.957 1.682  -2.164 H7  XNR 41 
XNR H8  H8  H 0 1 N N N -14.254 -53.785 -24.631 2.181  -0.772 2.364  H8  XNR 42 
XNR H10 H10 H 0 1 N N N -11.949 -59.902 -19.458 -3.069 0.504  -1.948 H10 XNR 43 
XNR H11 H11 H 0 1 N N N -12.811 -60.448 -20.936 -2.002 -0.707 -1.200 H11 XNR 44 
XNR H12 H12 H 0 1 N N N -10.702 -60.813 -22.108 -4.442 -1.021 -0.619 H12 XNR 45 
XNR H13 H13 H 0 1 N N N -10.603 -61.638 -20.515 -3.402 -0.770 0.807  H13 XNR 46 
XNR H14 H14 H 0 1 N N N -8.574  -57.860 -20.477 -4.578 2.890  0.887  H14 XNR 47 
XNR H15 H15 H 0 1 N N N -10.801 -56.670 -20.936 -2.138 3.195  0.303  H15 XNR 48 
XNR H16 H16 H 0 1 N N N -10.766 -57.678 -19.450 -3.147 2.735  -1.089 H16 XNR 49 
XNR H17 H17 H 0 1 N N N -9.167  -57.064 -22.761 -2.638 0.878  2.120  H17 XNR 50 
XNR H18 H18 H 0 1 N N N -8.208  -58.581 -22.823 -2.806 2.585  2.596  H18 XNR 51 
XNR H19 H19 H 0 1 N N N -9.983  -58.629 -23.094 -4.149 1.449  2.868  H19 XNR 52 
XNR H20 H20 H 0 1 N N N -9.500  -53.316 -24.270 5.573  0.917  2.310  H20 XNR 53 
XNR H21 H21 H 0 1 N N N -7.562  -54.868 -24.323 6.862  2.590  1.045  H21 XNR 54 
XNR H22 H22 H 0 1 N N N -9.888  -57.707 -26.646 6.110  0.436  -2.563 H22 XNR 55 
XNR H23 H23 H 0 1 N N N -11.806 -56.108 -26.666 4.823  -1.236 -1.294 H23 XNR 56 
XNR H24 H24 H 0 1 N N N -9.224  -62.337 -19.820 -6.247 -0.577 -1.414 H24 XNR 57 
XNR H25 H25 H 0 1 N N N -8.098  -60.915 -17.572 -8.452 0.712  0.190  H25 XNR 58 
XNR H26 H26 H 0 1 N N N -8.863  -62.540 -17.552 -8.442 0.219  -1.527 H26 XNR 59 
XNR H27 H27 H 0 1 N N N -6.676  -63.153 -16.867 -9.470 -1.255 0.749  H27 XNR 60 
XNR H28 H28 H 0 1 N N N -5.905  -61.806 -17.771 -9.461 -1.749 -0.967 H28 XNR 61 
XNR H29 H29 H 0 1 N N N -7.118  -64.412 -18.911 -8.000 -3.051 0.995  H29 XNR 62 
XNR H30 H30 H 0 1 N N N -5.479  -63.737 -19.200 -7.502 -3.001 -0.724 H30 XNR 63 
XNR H31 H31 H 0 1 N N N -7.448  -63.249 -21.015 -5.575 -2.053 0.368  H31 XNR 64 
XNR H32 H32 H 0 1 N N N -6.332  -61.918 -20.557 -6.582 -1.188 1.575  H32 XNR 65 
# 
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 
XNR O22 S20 DOUB N N 1  
XNR C26 C27 DOUB Y N 2  
XNR C26 C25 SING Y N 3  
XNR C27 C21 SING Y N 4  
XNR F33 C25 SING N N 5  
XNR C25 C24 DOUB Y N 6  
XNR C21 S20 SING N N 7  
XNR C21 C23 DOUB Y N 8  
XNR S20 N10 SING N N 9  
XNR S20 O34 DOUB N N 10 
XNR C24 C23 SING Y N 11 
XNR N10 C1  SING N N 12 
XNR C7  C6  SING N N 13 
XNR C1  C6  DOUB Y N 14 
XNR C1  C2  SING Y N 15 
XNR C6  C5  SING Y N 16 
XNR C17 C15 SING N N 17 
XNR C2  C3  DOUB Y N 18 
XNR C5  C8  SING N N 19 
XNR C5  C4  DOUB Y N 20 
XNR N11 C8  SING N N 21 
XNR N11 C12 SING N N 22 
XNR N11 C16 SING N N 23 
XNR C15 N14 SING N N 24 
XNR C15 C16 SING N N 25 
XNR C13 N14 SING N N 26 
XNR C13 C12 SING N N 27 
XNR C3  C4  SING Y N 28 
XNR C3  F9  SING N N 29 
XNR N14 C18 SING N N 30 
XNR C32 C28 SING N N 31 
XNR C32 C31 SING N N 32 
XNR C18 O19 DOUB N N 33 
XNR C18 C28 SING N N 34 
XNR C28 C29 SING N N 35 
XNR C31 C30 SING N N 36 
XNR C29 C30 SING N N 37 
XNR C2  H1  SING N N 38 
XNR C4  H2  SING N N 39 
XNR C7  H3  SING N N 40 
XNR C7  H4  SING N N 41 
XNR C7  H5  SING N N 42 
XNR C8  H6  SING N N 43 
XNR C8  H7  SING N N 44 
XNR N10 H8  SING N N 45 
XNR C12 H10 SING N N 46 
XNR C12 H11 SING N N 47 
XNR C13 H12 SING N N 48 
XNR C13 H13 SING N N 49 
XNR C15 H14 SING N N 50 
XNR C16 H15 SING N N 51 
XNR C16 H16 SING N N 52 
XNR C17 H17 SING N N 53 
XNR C17 H18 SING N N 54 
XNR C17 H19 SING N N 55 
XNR C23 H20 SING N N 56 
XNR C24 H21 SING N N 57 
XNR C26 H22 SING N N 58 
XNR C27 H23 SING N N 59 
XNR C28 H24 SING N N 60 
XNR C29 H25 SING N N 61 
XNR C29 H26 SING N N 62 
XNR C30 H27 SING N N 63 
XNR C30 H28 SING N N 64 
XNR C31 H29 SING N N 65 
XNR C31 H30 SING N N 66 
XNR C32 H31 SING N N 67 
XNR C32 H32 SING N N 68 
# 
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 
XNR SMILES           ACDLabs              12.01 "Fc1ccc(cc1)S(=O)(=O)Nc1cc(F)cc(CN2CC(C)N(CC2)C(=O)C2CCCC2)c1C"                                                                                                                             
XNR InChI            InChI                1.06  "InChI=1S/C25H31F2N3O3S/c1-17-15-29(11-12-30(17)25(31)19-5-3-4-6-19)16-20-13-22(27)14-24(18(20)2)28-34(32,33)23-9-7-21(26)8-10-23/h7-10,13-14,17,19,28H,3-6,11-12,15-16H2,1-2H3/t17-/m0/s1" 
XNR InChIKey         InChI                1.06  BARSGQAUTAPATR-KRWDZBQOSA-N                                                                                                                                                                 
XNR SMILES_CANONICAL CACTVS               3.385 "C[C@H]1CN(CCN1C(=O)C2CCCC2)Cc3cc(F)cc(N[S](=O)(=O)c4ccc(F)cc4)c3C"                                                                                                                         
XNR SMILES           CACTVS               3.385 "C[CH]1CN(CCN1C(=O)C2CCCC2)Cc3cc(F)cc(N[S](=O)(=O)c4ccc(F)cc4)c3C"                                                                                                                          
XNR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cc(cc1NS(=O)(=O)c2ccc(cc2)F)F)CN3CCN([C@H](C3)C)C(=O)C4CCCC4"                                                                                                                         
XNR SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(cc(cc1NS(=O)(=O)c2ccc(cc2)F)F)CN3CCN(C(C3)C)C(=O)C4CCCC4"                                                                                                                             
# 
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 
XNR "SYSTEMATIC NAME" ACDLabs              12.01 "N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)-4-fluorobenzene-1-sulfonamide"          
XNR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[3-[[(3~{S})-4-cyclopentylcarbonyl-3-methyl-piperazin-1-yl]methyl]-5-fluoranyl-2-methyl-phenyl]-4-fluoranyl-benzenesulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
XNR "Create component" 2022-11-30 RCSB 
XNR "Initial release"  2023-03-01 RCSB 
# 
