data_XOF
# 
_chem_comp.id                                    XOF 
_chem_comp.name                                  "2-chloro-5-[ethyl(phenyl)sulfamoyl]-N-[2-(2-oxopyrrolidin-1-yl)phenyl]benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H24 Cl 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                     2022-12-02 
_chem_comp.pdbx_modified_date                    2023-05-26 
_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                        497.994 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XOF 
_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        8FBM 
_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 
XOF C24  C1  C  0 1 Y N N -5.121 -10.136 -38.907 -4.311 1.382  -1.558 C24  XOF 1  
XOF C25  C2  C  0 1 Y N N -5.292 -9.954  -40.279 -5.599 1.292  -2.049 C25  XOF 2  
XOF C30  C3  C  0 1 N N N -6.329 -14.983 -39.310 -3.232 -3.009 -0.513 C30  XOF 3  
XOF C28  C4  C  0 1 Y N N -6.046 -12.348 -39.091 -4.521 -0.827 -0.624 C28  XOF 4  
XOF C27  C5  C  0 1 Y N N -6.221 -12.170 -40.455 -5.812 -0.910 -1.126 C27  XOF 5  
XOF C26  C6  C  0 1 Y N N -5.826 -10.984 -41.052 -6.348 0.149  -1.834 C26  XOF 6  
XOF C23  C7  C  0 1 Y N N -5.521 -11.351 -38.327 -3.764 0.324  -0.846 C23  XOF 7  
XOF C20  C8  C  0 1 N N N -4.230 -11.162 -36.224 -1.905 1.616  -0.115 C20  XOF 8  
XOF C19  C9  C  0 1 Y N N -3.546 -12.777 -34.534 0.282  0.556  0.431  C19  XOF 9  
XOF C18  C10 C  0 1 Y N N -4.066 -11.530 -34.776 -0.488 1.712  0.292  C18  XOF 10 
XOF C13  C11 C  0 1 Y N N -3.324 -13.139 -33.233 1.605  0.653  0.811  C13  XOF 11 
XOF C16  C12 C  0 1 Y N N -4.380 -10.672 -33.749 0.089  2.961  0.539  C16  XOF 12 
XOF C15  C13 C  0 1 Y N N -4.175 -11.057 -32.427 1.414  3.043  0.918  C15  XOF 13 
XOF C14  C14 C  0 1 Y N N -3.645 -12.309 -32.170 2.171  1.893  1.048  C14  XOF 14 
XOF C33  C15 C  0 1 N N N -7.317 -13.800 -37.475 -4.067 -2.043 1.427  C33  XOF 15 
XOF C01  C16 C  0 1 N N N 1.377  -13.983 -32.110 3.025  -3.244 -1.497 C01  XOF 16 
XOF C02  C17 C  0 1 N N N -0.148 -13.951 -32.031 2.667  -1.757 -1.536 C02  XOF 17 
XOF C04  C18 C  0 1 Y N N -0.432 -14.237 -34.597 4.665  -0.612 -0.619 C04  XOF 18 
XOF C05  C19 C  0 1 Y N N -0.080 -15.342 -35.384 5.501  -1.241 -1.533 C05  XOF 19 
XOF C06  C20 C  0 1 Y N N 0.318  -15.143 -36.692 6.797  -0.795 -1.703 C06  XOF 20 
XOF C07  C21 C  0 1 Y N N 0.366  -13.856 -37.211 7.263  0.276  -0.964 C07  XOF 21 
XOF C08  C22 C  0 1 Y N N -0.001 -12.754 -36.440 6.434  0.905  -0.052 C08  XOF 22 
XOF C09  C23 C  0 1 Y N N -0.386 -12.941 -35.128 5.135  0.467  0.118  C09  XOF 23 
XOF C31  C24 C  0 1 N N N -6.683 -15.999 -38.442 -2.474 -3.682 0.652  C31  XOF 24 
XOF C32  C25 C  0 1 N N N -7.643 -15.362 -37.411 -3.358 -3.306 1.863  C32  XOF 25 
XOF N03  N1  N  0 1 N N N -0.915 -14.344 -33.217 3.354  -1.061 -0.445 N03  XOF 26 
XOF N22  N2  N  0 1 N N N -5.380 -11.632 -36.922 -2.457 0.410  -0.352 N22  XOF 27 
XOF N29  N3  N  0 1 N N N -6.520 -13.609 -38.565 -3.976 -1.899 0.094  N29  XOF 28 
XOF O11  O1  O  0 1 N N N -2.918 -15.173 -31.645 3.584  -0.499 1.947  O11  XOF 29 
XOF O12  O2  O  0 1 N N N -3.054 -15.727 -33.922 1.659  -1.880 1.151  O12  XOF 30 
XOF O21  O3  O  0 1 N N N -3.368 -10.546 -36.767 -2.573 2.625  -0.235 O21  XOF 31 
XOF O34  O4  O  0 1 N N N -7.690 -12.986 -36.700 -4.635 -1.273 2.172  O34  XOF 32 
XOF S10  S1  S  0 1 N N N -2.583 -14.723 -32.976 2.575  -0.806 0.994  S10  XOF 33 
XOF CL17 CL1 CL 0 0 N N N -5.058 -9.094  -34.159 -0.859 4.406  0.368  CL17 XOF 34 
XOF H241 H1  H  0 0 N N N -4.688 -9.355  -38.300 -3.727 2.274  -1.732 H241 XOF 35 
XOF H251 H2  H  0 0 N N N -5.012 -9.019  -40.741 -6.023 2.116  -2.603 H251 XOF 36 
XOF H302 H3  H  0 0 N N N -6.972 -15.015 -40.202 -2.527 -2.631 -1.254 H302 XOF 37 
XOF H301 H4  H  0 0 N N N -5.277 -15.100 -39.611 -3.921 -3.717 -0.974 H301 XOF 38 
XOF H271 H5  H  0 0 N N N -6.664 -12.954 -41.051 -6.397 -1.803 -0.963 H271 XOF 39 
XOF H261 H6  H  0 0 N N N -5.932 -10.857 -42.119 -7.354 0.084  -2.219 H261 XOF 40 
XOF H191 H7  H  0 0 N N N -3.319 -13.452 -35.346 -0.158 -0.412 0.246  H191 XOF 41 
XOF H151 H8  H  0 0 N N N -4.425 -10.390 -31.616 1.861  4.008  1.109  H151 XOF 42 
XOF H141 H9  H  0 0 N N N -3.483 -12.636 -31.153 3.207  1.963  1.345  H141 XOF 43 
XOF H011 H10 H  0 0 N N N 1.801  -13.663 -31.147 4.103  -3.362 -1.613 H011 XOF 44 
XOF H013 H11 H  0 0 N N N 1.711  -15.006 -32.336 2.714  -3.668 -0.543 H013 XOF 45 
XOF H012 H12 H  0 0 N N N 1.717  -13.303 -32.905 2.514  -3.762 -2.309 H012 XOF 46 
XOF H022 H13 H  0 0 N N N -0.439 -12.920 -31.782 2.979  -1.333 -2.491 H022 XOF 47 
XOF H021 H14 H  0 0 N N N -0.446 -14.624 -31.213 1.590  -1.640 -1.420 H021 XOF 48 
XOF H051 H15 H  0 0 N N N -0.119 -16.340 -34.972 5.137  -2.078 -2.111 H051 XOF 49 
XOF H061 H16 H  0 0 N N N 0.591  -15.986 -37.309 7.447  -1.284 -2.413 H061 XOF 50 
XOF H071 H17 H  0 0 N N N 0.693  -13.706 -38.229 8.277  0.623  -1.098 H071 XOF 51 
XOF H081 H18 H  0 0 N N N 0.016  -11.762 -36.866 6.801  1.741  0.524  H081 XOF 52 
XOF H091 H19 H  0 0 N N N -0.650 -12.093 -34.514 4.488  0.959  0.830  H091 XOF 53 
XOF H311 H20 H  0 0 N N N -7.190 -16.809 -38.987 -2.434 -4.764 0.518  H311 XOF 54 
XOF H312 H21 H  0 0 N N N -5.791 -16.399 -37.938 -1.471 -3.267 0.757  H312 XOF 55 
XOF H322 H22 H  0 0 N N N -8.691 -15.552 -37.686 -2.741 -3.114 2.741  H322 XOF 56 
XOF H321 H23 H  0 0 N N N -7.450 -15.759 -36.403 -4.079 -4.097 2.069  H321 XOF 57 
XOF H221 H24 H  0 0 N N N -6.084 -12.153 -36.439 -1.949 -0.398 -0.182 H221 XOF 58 
# 
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 
XOF C26  C27  DOUB Y N 1  
XOF C26  C25  SING Y N 2  
XOF C27  C28  SING Y N 3  
XOF C25  C24  DOUB Y N 4  
XOF C30  N29  SING N N 5  
XOF C30  C31  SING N N 6  
XOF C28  N29  SING N N 7  
XOF C28  C23  DOUB Y N 8  
XOF C24  C23  SING Y N 9  
XOF N29  C33  SING N N 10 
XOF C31  C32  SING N N 11 
XOF C23  N22  SING N N 12 
XOF C33  C32  SING N N 13 
XOF C33  O34  DOUB N N 14 
XOF C07  C06  DOUB Y N 15 
XOF C07  C08  SING Y N 16 
XOF N22  C20  SING N N 17 
XOF O21  C20  DOUB N N 18 
XOF C06  C05  SING Y N 19 
XOF C08  C09  DOUB Y N 20 
XOF C20  C18  SING N N 21 
XOF C05  C04  DOUB Y N 22 
XOF C09  C04  SING Y N 23 
XOF C18  C19  DOUB Y N 24 
XOF C18  C16  SING Y N 25 
XOF C04  N03  SING N N 26 
XOF C19  C13  SING Y N 27 
XOF CL17 C16  SING N N 28 
XOF O12  S10  DOUB N N 29 
XOF C16  C15  DOUB Y N 30 
XOF C13  S10  SING N N 31 
XOF C13  C14  DOUB Y N 32 
XOF N03  S10  SING N N 33 
XOF N03  C02  SING N N 34 
XOF S10  O11  DOUB N N 35 
XOF C15  C14  SING Y N 36 
XOF C01  C02  SING N N 37 
XOF C24  H241 SING N N 38 
XOF C25  H251 SING N N 39 
XOF C30  H302 SING N N 40 
XOF C30  H301 SING N N 41 
XOF C27  H271 SING N N 42 
XOF C26  H261 SING N N 43 
XOF C19  H191 SING N N 44 
XOF C15  H151 SING N N 45 
XOF C14  H141 SING N N 46 
XOF C01  H011 SING N N 47 
XOF C01  H013 SING N N 48 
XOF C01  H012 SING N N 49 
XOF C02  H022 SING N N 50 
XOF C02  H021 SING N N 51 
XOF C05  H051 SING N N 52 
XOF C06  H061 SING N N 53 
XOF C07  H071 SING N N 54 
XOF C08  H081 SING N N 55 
XOF C09  H091 SING N N 56 
XOF C31  H311 SING N N 57 
XOF C31  H312 SING N N 58 
XOF C32  H322 SING N N 59 
XOF C32  H321 SING N N 60 
XOF N22  H221 SING N N 61 
# 
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 
XOF SMILES           ACDLabs              12.01 "CCN(c1ccccc1)S(=O)(=O)c1cc(c(Cl)cc1)C(=O)Nc1ccccc1N1CCCC1=O"                                                                                                                    
XOF InChI            InChI                1.06  "InChI=1S/C25H24ClN3O4S/c1-2-29(18-9-4-3-5-10-18)34(32,33)19-14-15-21(26)20(17-19)25(31)27-22-11-6-7-12-23(22)28-16-8-13-24(28)30/h3-7,9-12,14-15,17H,2,8,13,16H2,1H3,(H,27,31)" 
XOF InChIKey         InChI                1.06  DXAJOSDSBRJHSK-UHFFFAOYSA-N                                                                                                                                                      
XOF SMILES_CANONICAL CACTVS               3.385 "CCN(c1ccccc1)[S](=O)(=O)c2ccc(Cl)c(c2)C(=O)Nc3ccccc3N4CCCC4=O"                                                                                                                  
XOF SMILES           CACTVS               3.385 "CCN(c1ccccc1)[S](=O)(=O)c2ccc(Cl)c(c2)C(=O)Nc3ccccc3N4CCCC4=O"                                                                                                                  
XOF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN(c1ccccc1)S(=O)(=O)c2ccc(c(c2)C(=O)Nc3ccccc3N4CCCC4=O)Cl"                                                                                                                    
XOF SMILES           "OpenEye OEToolkits" 2.0.7 "CCN(c1ccccc1)S(=O)(=O)c2ccc(c(c2)C(=O)Nc3ccccc3N4CCCC4=O)Cl"                                                                                                                    
# 
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 
XOF "SYSTEMATIC NAME" ACDLabs              12.01 "2-chloro-5-[ethyl(phenyl)sulfamoyl]-N-[2-(2-oxopyrrolidin-1-yl)phenyl]benzamide"                 
XOF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-chloranyl-5-[ethyl(phenyl)sulfamoyl]-~{N}-[2-(2-oxidanylidenepyrrolidin-1-yl)phenyl]benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
XOF "Create component" 2022-12-02 RCSB 
XOF "Initial release"  2023-05-31 RCSB 
# 
