data_A1BZB
# 
_chem_comp.id                                    A1BZB 
_chem_comp.name                                  "3-chloro-N-[(3M)-3-(1,3-oxazol-5-yl)phenyl]-N-(propan-2-yl)benzene-1-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H17 Cl N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-06 
_chem_comp.pdbx_modified_date                    2025-04-18 
_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                        376.857 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BZB 
_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        9NNJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1BZB C5  C1  C  0 1 Y N N N N N 17.650 -0.016 -20.918 0.741  0.659  0.696  C5  A1BZB 1  
A1BZB C6  C2  C  0 1 Y N N N N N 18.701 -0.532 -21.667 0.442  0.019  1.894  C6  A1BZB 2  
A1BZB C7  C3  C  0 1 Y N N N N N 18.478 -1.626 -22.481 1.336  -0.881 2.444  C7  A1BZB 3  
A1BZB C8  C4  C  0 1 Y N N N N N 17.212 -2.187 -22.566 2.531  -1.150 1.808  C8  A1BZB 4  
A1BZB C10 C5  C  0 1 Y N N N N N 16.387 -0.561 -21.001 1.936  0.390  0.047  C10 A1BZB 5  
A1BZB C20 C6  C  0 1 Y N N N N N 21.277 1.262  -20.206 -3.635 1.047  -0.396 C20 A1BZB 6  
A1BZB C21 C7  C  0 1 Y N N N N N 22.383 1.929  -20.723 -4.779 0.396  0.027  C21 A1BZB 7  
A1BZB C22 C8  C  0 1 Y N N N N N 22.507 3.281  -20.505 -4.774 -0.977 0.186  C22 A1BZB 8  
A1BZB C1  C9  C  0 1 N N N N N N 17.557 3.255  -21.383 -0.948 2.712  2.158  C1  A1BZB 9  
A1BZB C2  C10 C  0 1 N N N N N N 16.911 2.215  -20.468 -0.351 2.883  0.760  C2  A1BZB 10 
A1BZB C3  C11 C  0 1 N N N N N N 15.916 2.742  -19.434 1.002  3.591  0.867  C3  A1BZB 11 
A1BZB N4  N1  N  0 1 N N N N N N 17.796 1.092  -20.086 -0.166 1.567  0.144  N4  A1BZB 12 
A1BZB C9  C12 C  0 1 Y N N N N N 16.162 -1.647 -21.826 2.841  -0.512 0.605  C9  A1BZB 13 
A1BZB C11 C13 C  0 1 Y N N N N N 14.800 -2.186 -21.886 4.120  -0.799 -0.078 C11 A1BZB 14 
A1BZB C12 C14 C  0 1 Y N N N N N 13.658 -1.466 -21.763 5.088  -1.653 0.343  C12 A1BZB 15 
A1BZB N13 N2  N  0 1 Y N N N N N 12.636 -2.310 -21.892 6.078  -1.618 -0.562 N13 A1BZB 16 
A1BZB C14 C15 C  0 1 Y N N N N N 13.110 -3.501 -22.078 5.754  -0.784 -1.510 C14 A1BZB 17 
A1BZB O15 O1  O  0 1 Y N N N N N 14.446 -3.461 -22.084 4.549  -0.265 -1.243 O15 A1BZB 18 
A1BZB S16 S1  S  0 1 N N N N N N 18.891 1.078  -18.826 -1.031 1.156  -1.207 S16 A1BZB 19 
A1BZB O17 O2  O  0 1 N N N N N N 19.322 -0.263 -18.648 -1.461 2.376  -1.794 O17 A1BZB 20 
A1BZB O18 O3  O  0 1 N N N N N N 18.341 1.842  -17.778 -0.255 0.189  -1.902 O18 A1BZB 21 
A1BZB C19 C16 C  0 1 Y N N N N N 20.297 1.920  -19.466 -2.486 0.326  -0.661 C19 A1BZB 22 
A1BZB C23 C17 C  0 1 Y N N N N N 21.523 3.922  -19.769 -3.625 -1.700 -0.080 C23 A1BZB 23 
A1BZB CL2 CL1 CL 0 0 N N N N N N 21.627 5.606  -19.439 -3.618 -3.424 0.118  CL2 A1BZB 24 
A1BZB C25 C18 C  0 1 Y N N N N N 20.421 3.267  -19.252 -2.479 -1.047 -0.498 C25 A1BZB 25 
A1BZB H1  H1  H  0 1 N N N N N N 19.682 -0.083 -21.613 -0.491 0.226  2.396  H1  A1BZB 26 
A1BZB H2  H2  H  0 1 N N N N N N 19.292 -2.046 -23.053 1.099  -1.374 3.375  H2  A1BZB 27 
A1BZB H3  H3  H  0 1 N N N N N N 17.041 -3.041 -23.205 3.227  -1.853 2.241  H3  A1BZB 28 
A1BZB H4  H4  H  0 1 N N N N N N 15.576 -0.141 -20.424 2.168  0.883  -0.886 H4  A1BZB 29 
A1BZB H5  H5  H  0 1 N N N N N N 21.175 0.202  -20.384 -3.640 2.120  -0.523 H5  A1BZB 30 
A1BZB H6  H6  H  0 1 N N N N N N 23.132 1.393  -21.287 -5.676 0.960  0.235  H6  A1BZB 31 
A1BZB H7  H7  H  0 1 N N N N N N 23.350 3.830  -20.898 -5.668 -1.485 0.517  H7  A1BZB 32 
A1BZB H8  H8  H  0 1 N N N N N N 16.828 4.046  -21.612 -0.229 2.205  2.801  H8  A1BZB 33 
A1BZB H9  H9  H  0 1 N N N N N N 18.430 3.695  -20.879 -1.182 3.692  2.576  H9  A1BZB 34 
A1BZB H10 H10 H  0 1 N N N N N N 17.879 2.772  -22.317 -1.860 2.118  2.093  H10 A1BZB 35 
A1BZB H11 H11 H  0 1 N N N N N N 16.229 1.717  -21.173 -1.026 3.480  0.147  H11 A1BZB 36 
A1BZB H12 H12 H  0 1 N N N N N N 15.523 1.903  -18.841 1.677  2.994  1.480  H12 A1BZB 37 
A1BZB H13 H13 H  0 1 N N N N N N 16.423 3.456  -18.768 1.427  3.713  -0.129 H13 A1BZB 38 
A1BZB H14 H14 H  0 1 N N N N N N 15.086 3.247  -19.949 0.864  4.570  1.325  H14 A1BZB 39 
A1BZB H15 H15 H  0 1 N N N N N N 13.589 -0.402 -21.592 5.066  -2.250 1.242  H15 A1BZB 40 
A1BZB H16 H16 H  0 1 N N N N N N 12.515 -4.393 -22.209 6.359  -0.551 -2.374 H16 A1BZB 41 
A1BZB H17 H17 H  0 1 N N N N N N 19.673 3.807  -18.691 -1.581 -1.611 -0.706 H17 A1BZB 42 
# 
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 
A1BZB C8  C7  DOUB Y N 1  
A1BZB C8  C9  SING Y N 2  
A1BZB C7  C6  SING Y N 3  
A1BZB O15 C14 SING Y N 4  
A1BZB O15 C11 SING Y N 5  
A1BZB C14 N13 DOUB Y N 6  
A1BZB N13 C12 SING Y N 7  
A1BZB C11 C9  SING N N 8  
A1BZB C11 C12 DOUB Y N 9  
A1BZB C9  C10 DOUB Y N 10 
A1BZB C6  C5  DOUB Y N 11 
A1BZB C1  C2  SING N N 12 
A1BZB C10 C5  SING Y N 13 
A1BZB C5  N4  SING N N 14 
A1BZB C21 C22 DOUB Y N 15 
A1BZB C21 C20 SING Y N 16 
A1BZB C22 C23 SING Y N 17 
A1BZB C2  N4  SING N N 18 
A1BZB C2  C3  SING N N 19 
A1BZB C20 C19 DOUB Y N 20 
A1BZB N4  S16 SING N N 21 
A1BZB C23 CL2 SING N N 22 
A1BZB C23 C25 DOUB Y N 23 
A1BZB C19 C25 SING Y N 24 
A1BZB C19 S16 SING N N 25 
A1BZB S16 O17 DOUB N N 26 
A1BZB S16 O18 DOUB N N 27 
A1BZB C6  H1  SING N N 28 
A1BZB C7  H2  SING N N 29 
A1BZB C8  H3  SING N N 30 
A1BZB C10 H4  SING N N 31 
A1BZB C20 H5  SING N N 32 
A1BZB C21 H6  SING N N 33 
A1BZB C22 H7  SING N N 34 
A1BZB C1  H8  SING N N 35 
A1BZB C1  H9  SING N N 36 
A1BZB C1  H10 SING N N 37 
A1BZB C2  H11 SING N N 38 
A1BZB C3  H12 SING N N 39 
A1BZB C3  H13 SING N N 40 
A1BZB C3  H14 SING N N 41 
A1BZB C12 H15 SING N N 42 
A1BZB C14 H16 SING N N 43 
A1BZB C25 H17 SING N N 44 
# 
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 
A1BZB SMILES           ACDLabs              14.52   "Clc1cccc(c1)S(=O)(=O)N(c1cccc(c1)c1cnco1)C(C)C"                                                                  
A1BZB InChI            InChI                1.06    "InChI=1S/C18H17ClN2O3S/c1-13(2)21(25(22,23)17-8-4-6-15(19)10-17)16-7-3-5-14(9-16)18-11-20-12-24-18/h3-13H,1-2H3" 
A1BZB InChIKey         InChI                1.06    SFSATMOQALTAMV-UHFFFAOYSA-N                                                                                       
A1BZB SMILES_CANONICAL CACTVS               3.385   "CC(C)N(c1cccc(c1)c2ocnc2)[S](=O)(=O)c3cccc(Cl)c3"                                                                
A1BZB SMILES           CACTVS               3.385   "CC(C)N(c1cccc(c1)c2ocnc2)[S](=O)(=O)c3cccc(Cl)c3"                                                                
A1BZB SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)N(c1cccc(c1)c2cnco2)S(=O)(=O)c3cccc(c3)Cl"                                                                  
A1BZB SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)N(c1cccc(c1)c2cnco2)S(=O)(=O)c3cccc(c3)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 
A1BZB "SYSTEMATIC NAME" ACDLabs              14.52   "3-chloro-N-[(3M)-3-(1,3-oxazol-5-yl)phenyl]-N-(propan-2-yl)benzene-1-sulfonamide" 
A1BZB "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3-chloranyl-~{N}-[3-(1,3-oxazol-5-yl)phenyl]-~{N}-propan-2-yl-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 
A1BZB "Create component" 2025-03-06 RCSB 
A1BZB "Initial release"  2025-04-23 RCSB 
# 
