data_A1BZP
# 
_chem_comp.id                                    A1BZP 
_chem_comp.name                                  "3-fluoro-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzene-1-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H14 F N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-11 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        283.322 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BZP 
_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        7I2C 
_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 
A1BZP N1  N1  N 0 1 Y N N N N N -3.410 -73.707 -16.211 -2.870 1.253  0.222  N1  A1BZP 1  
A1BZP C4  C1  C 0 1 N N N N N N -1.960 -72.638 -17.941 -1.729 0.844  2.474  C4  A1BZP 2  
A1BZP C5  C2  C 0 1 Y N N N N N -4.312 -73.672 -18.166 -1.621 -0.544 0.331  C5  A1BZP 3  
A1BZP C6  C3  C 0 1 Y N N N N N -4.526 -70.716 -19.846 1.633  -0.375 0.130  C6  A1BZP 4  
A1BZP C7  C4  C 0 1 Y N N N N N -4.682 -69.867 -18.763 2.549  -0.213 1.153  C7  A1BZP 5  
A1BZP C8  C5  C 0 1 Y N N N N N -3.892 -68.735 -18.676 3.306  0.941  1.229  C8  A1BZP 6  
A1BZP C10 C6  C 0 1 Y N N N N N -2.846 -69.313 -20.710 2.232  1.774  -0.744 C10 A1BZP 7  
A1BZP N   N2  N 0 1 Y N N N N N -4.622 -74.306 -16.041 -2.916 0.609  -1.021 N   A1BZP 8  
A1BZP C   C7  C 0 1 N N N N N N -6.540 -74.903 -17.439 -1.940 -1.447 -2.076 C   A1BZP 9  
A1BZP O   O1  O 0 1 N N N N N N -6.582 -72.042 -19.011 1.355  -2.824 0.809  O   A1BZP 10 
A1BZP C1  C8  C 0 1 Y N N N N N -5.192 -74.295 -17.235 -2.170 -0.464 -0.957 C1  A1BZP 11 
A1BZP C11 C9  C 0 1 Y N N N N N -3.602 -70.453 -20.845 1.474  0.618  -0.819 C11 A1BZP 12 
A1BZP C2  C10 C 0 1 N N N N N N -2.522 -73.558 -15.065 -3.571 2.489  0.579  C2  A1BZP 13 
A1BZP C3  C11 C 0 1 Y N N N N N -3.200 -73.322 -17.474 -2.066 0.524  1.040  C3  A1BZP 14 
A1BZP C9  C12 C 0 1 Y N N N N N -2.961 -68.447 -19.659 3.148  1.935  0.282  C9  A1BZP 15 
A1BZP F   F1  F 0 1 N N N N N N -1.930 -69.036 -21.677 2.077  2.744  -1.671 F   A1BZP 16 
A1BZP N2  N3  N 0 1 N N N N N N -4.593 -73.414 -19.530 -0.761 -1.554 0.804  N2  A1BZP 17 
A1BZP O1  O2  O 0 1 N N N N N N -5.864 -72.343 -21.359 0.359  -2.032 -1.342 O1  A1BZP 18 
A1BZP S   S1  S 0 1 N N N N N N -5.537 -72.150 -19.981 0.674  -1.849 0.031  S   A1BZP 19 
A1BZP H7  H1  H 0 1 N N N N N N -1.227 -73.390 -18.269 -2.460 0.375  3.132  H7  A1BZP 20 
A1BZP H6  H2  H 0 1 N N N N N N -2.203 -71.972 -18.782 -0.734 0.464  2.707  H6  A1BZP 21 
A1BZP H8  H3  H 0 1 N N N N N N -1.535 -72.047 -17.116 -1.748 1.924  2.619  H8  A1BZP 22 
A1BZP H10 H4  H 0 1 N N N N N N -5.411 -70.086 -17.997 2.672  -0.989 1.894  H10 A1BZP 23 
A1BZP H11 H5  H 0 1 N N N N N N -4.003 -68.069 -17.833 4.021  1.066  2.028  H11 A1BZP 24 
A1BZP H1  H6  H 0 1 N N N N N N -6.906 -75.312 -16.486 -1.082 -1.129 -2.668 H1  A1BZP 25 
A1BZP H2  H7  H 0 1 N N N N N N -7.238 -74.134 -17.800 -1.747 -2.435 -1.658 H2  A1BZP 26 
A1BZP H   H8  H 0 1 N N N N N N -6.469 -75.711 -18.182 -2.825 -1.488 -2.711 H   A1BZP 27 
A1BZP H13 H9  H 0 1 N N N N N N -3.481 -71.114 -21.691 0.759  0.491  -1.618 H13 A1BZP 28 
A1BZP H4  H10 H 0 1 N N N N N N -3.002 -73.984 -14.171 -2.932 3.345  0.358  H4  A1BZP 29 
A1BZP H3  H11 H 0 1 N N N N N N -1.578 -74.087 -15.262 -4.492 2.565  0.001  H3  A1BZP 30 
A1BZP H5  H12 H 0 1 N N N N N N -2.316 -72.491 -14.897 -3.808 2.478  1.643  H5  A1BZP 31 
A1BZP H12 H13 H 0 1 N N N N N N -2.343 -67.563 -19.597 3.740  2.836  0.341  H12 A1BZP 32 
A1BZP H9  H14 H 0 1 N N N N N N -3.710 -73.283 -19.981 -1.008 -2.076 1.584  H9  A1BZP 33 
# 
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 
A1BZP C   C1  SING N N 1  
A1BZP C1  N   DOUB Y N 2  
A1BZP N   N1  SING Y N 3  
A1BZP C2  N1  SING N N 4  
A1BZP N1  C3  SING Y N 5  
A1BZP C4  C3  SING N N 6  
A1BZP C3  C5  DOUB Y N 7  
A1BZP C1  C5  SING Y N 8  
A1BZP C5  N2  SING N N 9  
A1BZP N2  S   SING N N 10 
A1BZP O   S   DOUB N N 11 
A1BZP O1  S   DOUB N N 12 
A1BZP S   C6  SING N N 13 
A1BZP C6  C7  DOUB Y N 14 
A1BZP C7  C8  SING Y N 15 
A1BZP C8  C9  DOUB Y N 16 
A1BZP C9  C10 SING Y N 17 
A1BZP C10 F   SING N N 18 
A1BZP C11 C10 DOUB Y N 19 
A1BZP C6  C11 SING Y N 20 
A1BZP C4  H7  SING N N 21 
A1BZP C4  H6  SING N N 22 
A1BZP C4  H8  SING N N 23 
A1BZP C7  H10 SING N N 24 
A1BZP C8  H11 SING N N 25 
A1BZP C   H1  SING N N 26 
A1BZP C   H2  SING N N 27 
A1BZP C   H   SING N N 28 
A1BZP C11 H13 SING N N 29 
A1BZP C2  H4  SING N N 30 
A1BZP C2  H3  SING N N 31 
A1BZP C2  H5  SING N N 32 
A1BZP C9  H12 SING N N 33 
A1BZP N2  H9  SING N N 34 
# 
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 
A1BZP SMILES           ACDLabs              14.52   "Cc1nn(C)c(C)c1NS(=O)(=O)c1cccc(F)c1"                                                        
A1BZP InChI            InChI                1.06    "InChI=1S/C12H14FN3O2S/c1-8-12(9(2)16(3)14-8)15-19(17,18)11-6-4-5-10(13)7-11/h4-7,15H,1-3H3" 
A1BZP InChIKey         InChI                1.06    BHTDVQOGSRZECO-UHFFFAOYSA-N                                                                  
A1BZP SMILES_CANONICAL CACTVS               3.385   "Cn1nc(C)c(N[S](=O)(=O)c2cccc(F)c2)c1C"                                                      
A1BZP SMILES           CACTVS               3.385   "Cn1nc(C)c(N[S](=O)(=O)c2cccc(F)c2)c1C"                                                      
A1BZP SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1c(c(n(n1)C)C)NS(=O)(=O)c2cccc(c2)F"                                                      
A1BZP SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1c(c(n(n1)C)C)NS(=O)(=O)c2cccc(c2)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 
A1BZP "SYSTEMATIC NAME" ACDLabs              14.52   "3-fluoro-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzene-1-sulfonamide" 
A1BZP "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3-fluoranyl-~{N}-(1,3,5-trimethylpyrazol-4-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 
A1BZP "Create component" 2025-03-11 RCSB 
A1BZP "Initial release"  2025-04-02 RCSB 
# 
