data_A1EE7
# 
_chem_comp.id                                    A1EE7 
_chem_comp.name                                  N-ethyl-4-fluoranyl-benzenesulfonamide 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H10 F N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         MFCD01211991 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-07 
_chem_comp.pdbx_modified_date                    2025-08-22 
_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                        203.234 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1EE7 
_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        9KE7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1EE7 N1  N1  N 0 1 N N N N N N 40.707 -16.989 25.944 -2.226 -0.252 -0.576 N1  A1EE7 1  
A1EE7 C4  C1  C 0 1 Y N N N N N 38.437 -16.148 23.301 1.138  0.802  -0.985 C4  A1EE7 2  
A1EE7 C5  C2  C 0 1 Y N N N N N 38.349 -15.607 22.032 2.462  0.413  -1.063 C5  A1EE7 3  
A1EE7 C6  C3  C 0 1 Y N N N N N 39.221 -16.054 21.076 3.012  -0.374 -0.066 C6  A1EE7 4  
A1EE7 C7  C4  C 0 1 Y N N N N N 40.178 -17.005 21.315 2.234  -0.772 1.009  C7  A1EE7 5  
A1EE7 C8  C5  C 0 1 Y N N N N N 40.269 -17.540 22.589 0.911  -0.382 1.084  C8  A1EE7 6  
A1EE7 C1  C6  C 0 1 N N N N N N 41.208 -14.772 24.973 -3.447 -2.368 -0.685 C1  A1EE7 7  
A1EE7 C2  C7  C 0 1 N N N N N N 40.645 -15.535 26.147 -2.289 -1.610 -0.032 C2  A1EE7 8  
A1EE7 C3  C8  C 0 1 Y N N N N N 39.388 -17.118 23.570 0.363  0.404  0.088  C3  A1EE7 9  
A1EE7 F1  F1  F 0 1 N N N N N N 39.131 -15.521 19.828 4.306  -0.755 -0.141 F1  A1EE7 10 
A1EE7 O1  O1  O 0 1 N N N N N N 38.302 -17.449 25.893 -1.438 2.087  -0.592 O1  A1EE7 11 
A1EE7 O2  O2  O 0 1 N N N N N N 39.916 -19.145 25.100 -1.677 0.846  1.565  O2  A1EE7 12 
A1EE7 S1  S1  S 0 1 N N N N N N 39.510 -17.777 25.197 -1.323 0.906  0.190  S1  A1EE7 13 
A1EE7 H1  H1  H 0 1 N N N N N N 40.794 -17.399 26.852 -2.710 -0.031 -1.387 H1  A1EE7 14 
A1EE7 H2  H2  H 0 1 N N N N N N 37.767 -15.815 24.080 0.710  1.419  -1.761 H2  A1EE7 15 
A1EE7 H3  H3  H 0 1 N N N N N N 37.612 -14.852 21.801 3.068  0.724  -1.902 H3  A1EE7 16 
A1EE7 H4  H4  H 0 1 N N N N N N 40.845 -17.329 20.530 2.662  -1.387 1.787  H4  A1EE7 17 
A1EE7 H5  H5  H 0 1 N N N N N N 41.022 -18.281 22.816 0.304  -0.693 1.922  H5  A1EE7 18 
A1EE7 H6  H6  H 0 1 N N N N N N 41.140 -13.692 25.170 -3.288 -2.415 -1.763 H6  A1EE7 19 
A1EE7 H7  H7  H 0 1 N N N N N N 42.261 -15.052 24.825 -3.493 -3.379 -0.281 H7  A1EE7 20 
A1EE7 H8  H8  H 0 1 N N N N N N 40.633 -15.016 24.068 -4.383 -1.850 -0.478 H8  A1EE7 21 
A1EE7 H9  H9  H 0 1 N N N N N N 41.223 -15.278 27.047 -1.353 -2.129 -0.239 H9  A1EE7 22 
A1EE7 H10 H10 H 0 1 N N N N N N 39.595 -15.242 26.290 -2.448 -1.564 1.045  H10 A1EE7 23 
# 
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 
A1EE7 F1 C6  SING N N 1  
A1EE7 C6 C7  DOUB Y N 2  
A1EE7 C6 C5  SING Y N 3  
A1EE7 C7 C8  SING Y N 4  
A1EE7 C5 C4  DOUB Y N 5  
A1EE7 C8 C3  DOUB Y N 6  
A1EE7 C4 C3  SING Y N 7  
A1EE7 C3 S1  SING N N 8  
A1EE7 C1 C2  SING N N 9  
A1EE7 O2 S1  DOUB N N 10 
A1EE7 S1 O1  DOUB N N 11 
A1EE7 S1 N1  SING N N 12 
A1EE7 N1 C2  SING N N 13 
A1EE7 N1 H1  SING N N 14 
A1EE7 C4 H2  SING N N 15 
A1EE7 C5 H3  SING N N 16 
A1EE7 C7 H4  SING N N 17 
A1EE7 C8 H5  SING N N 18 
A1EE7 C1 H6  SING N N 19 
A1EE7 C1 H7  SING N N 20 
A1EE7 C1 H8  SING N N 21 
A1EE7 C2 H9  SING N N 22 
A1EE7 C2 H10 SING N N 23 
# 
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 
A1EE7 InChI            InChI                1.06  "InChI=1S/C8H10FNO2S/c1-2-10-13(11,12)8-5-3-7(9)4-6-8/h3-6,10H,2H2,1H3" 
A1EE7 InChIKey         InChI                1.06  OUDXCBMXYOHWOB-UHFFFAOYSA-N                                             
A1EE7 SMILES_CANONICAL CACTVS               3.385 "CCN[S](=O)(=O)c1ccc(F)cc1"                                             
A1EE7 SMILES           CACTVS               3.385 "CCN[S](=O)(=O)c1ccc(F)cc1"                                             
A1EE7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCNS(=O)(=O)c1ccc(cc1)F"                                               
A1EE7 SMILES           "OpenEye OEToolkits" 2.0.7 "CCNS(=O)(=O)c1ccc(cc1)F"                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1EE7 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-ethyl-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 
A1EE7 "Create component" 2024-11-07 PDBC 
A1EE7 "Initial release"  2025-08-27 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1EE7 
_pdbx_chem_comp_synonyms.name         MFCD01211991 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
