data_A1A32
# 
_chem_comp.id                                    A1A32 
_chem_comp.name                                  "(2R)-2-phenylpropane-1-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H13 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-29 
_chem_comp.pdbx_modified_date                    2024-11-01 
_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                        199.270 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A32 
_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        7HGW 
_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 
A1A32 C4  C1  C 0 1 Y N N N N N 19.381 -17.509 -24.231 -2.141 1.069  0.282  C4  A1A32 1  
A1A32 C5  C2  C 0 1 Y N N N N N 20.539 -17.686 -23.503 -3.470 1.139  0.655  C5  A1A32 2  
A1A32 C6  C3  C 0 1 Y N N N N N 21.585 -16.791 -23.631 -4.283 0.029  0.525  C6  A1A32 3  
A1A32 C7  C4  C 0 1 Y N N N N N 21.462 -15.711 -24.483 -3.768 -1.151 0.022  C7  A1A32 4  
A1A32 C8  C5  C 0 1 Y N N N N N 20.298 -15.530 -25.210 -2.439 -1.220 -0.353 C8  A1A32 5  
A1A32 O1  O1  O 0 1 N N N N N N 15.826 -14.173 -23.195 2.862  0.880  -0.810 O1  A1A32 6  
A1A32 S   S1  S 0 1 N N N N N N 17.042 -14.452 -23.886 2.450  -0.111 0.121  S   A1A32 7  
A1A32 O   O2  O 0 1 N N N N N N 17.553 -13.486 -24.816 2.725  -1.487 -0.104 O   A1A32 8  
A1A32 N   N1  N 0 1 N N N N N N 18.182 -14.754 -22.817 3.288  0.253  1.502  N   A1A32 9  
A1A32 C2  C6  C 0 1 N N N N N N 16.835 -16.001 -24.723 0.709  0.124  0.573  C2  A1A32 10 
A1A32 C1  C7  C 0 1 N N R N N N 17.931 -16.153 -25.788 -0.178 -0.185 -0.635 C1  A1A32 11 
A1A32 C   C8  C 0 1 N N N N N N 17.595 -17.237 -26.788 0.094  0.836  -1.742 C   A1A32 12 
A1A32 C3  C9  C 0 1 Y N N N N N 19.242 -16.423 -25.088 -1.627 -0.109 -0.227 C3  A1A32 13 
A1A32 H8  H1  H 0 1 N N N N N N 18.574 -18.221 -24.134 -1.505 1.936  0.383  H8  A1A32 14 
A1A32 H9  H2  H 0 1 N N N N N N 20.629 -18.526 -22.831 -3.872 2.061  1.048  H9  A1A32 15 
A1A32 H10 H3  H 0 1 N N N N N N 22.495 -16.936 -23.067 -5.322 0.083  0.817  H10 A1A32 16 
A1A32 H11 H4  H 0 1 N N N N N N 22.275 -15.007 -24.582 -4.403 -2.018 -0.079 H11 A1A32 17 
A1A32 H12 H5  H 0 1 N N N N N N 20.211 -14.686 -25.878 -2.036 -2.142 -0.746 H12 A1A32 18 
A1A32 H7  H6  H 0 1 N N N N N N 18.371 -13.927 -22.288 3.935  0.975  1.501  H7  A1A32 19 
A1A32 H6  H7  H 0 1 N N N N N N 17.877 -15.481 -22.201 3.132  -0.257 2.313  H6  A1A32 20 
A1A32 H5  H8  H 0 1 N N N N N N 15.847 -16.029 -25.206 0.453  -0.546 1.393  H5  A1A32 21 
A1A32 H4  H9  H 0 1 N N N N N N 16.911 -16.824 -23.997 0.551  1.157  0.885  H4  A1A32 22 
A1A32 H3  H10 H 0 1 N N N N N N 18.016 -15.198 -26.328 0.045  -1.187 -1.002 H3  A1A32 23 
A1A32 H1  H11 H 0 1 N N N N N N 18.402 -17.314 -27.531 1.142  0.781  -2.037 H1  A1A32 24 
A1A32 H2  H12 H 0 1 N N N N N N 17.486 -18.198 -26.264 -0.537 0.615  -2.602 H2  A1A32 25 
A1A32 H   H13 H 0 1 N N N N N N 16.652 -16.988 -27.296 -0.128 1.838  -1.375 H   A1A32 26 
# 
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 
A1A32 C  C1  SING N N 1  
A1A32 C1 C2  SING N N 2  
A1A32 C2 S   SING N N 3  
A1A32 O  S   DOUB N N 4  
A1A32 S  O1  DOUB N N 5  
A1A32 N  S   SING N N 6  
A1A32 C3 C1  SING N N 7  
A1A32 C3 C4  SING Y N 8  
A1A32 C4 C5  DOUB Y N 9  
A1A32 C5 C6  SING Y N 10 
A1A32 C6 C7  DOUB Y N 11 
A1A32 C7 C8  SING Y N 12 
A1A32 C8 C3  DOUB Y N 13 
A1A32 C4 H8  SING N N 14 
A1A32 C5 H9  SING N N 15 
A1A32 C6 H10 SING N N 16 
A1A32 C7 H11 SING N N 17 
A1A32 C8 H12 SING N N 18 
A1A32 N  H7  SING N N 19 
A1A32 N  H6  SING N N 20 
A1A32 C2 H5  SING N N 21 
A1A32 C2 H4  SING N N 22 
A1A32 C1 H3  SING N N 23 
A1A32 C  H1  SING N N 24 
A1A32 C  H2  SING N N 25 
A1A32 C  H   SING N N 26 
# 
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 
A1A32 SMILES           ACDLabs              14.52   "NS(=O)(=O)CC(C)c1ccccc1"                                                                     
A1A32 InChI            InChI                1.06    "InChI=1S/C9H13NO2S/c1-8(7-13(10,11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H2,10,11,12)/t8-/m0/s1" 
A1A32 InChIKey         InChI                1.06    HXLOQIXEAPZOSG-QMMMGPOBSA-N                                                                   
A1A32 SMILES_CANONICAL CACTVS               3.385   "C[C@@H](C[S](N)(=O)=O)c1ccccc1"                                                              
A1A32 SMILES           CACTVS               3.385   "C[CH](C[S](N)(=O)=O)c1ccccc1"                                                                
A1A32 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@@H](CS(=O)(=O)N)c1ccccc1"                                                                
A1A32 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(CS(=O)(=O)N)c1ccccc1"                                                                     
# 
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 
A1A32 "SYSTEMATIC NAME" ACDLabs              14.52   "(2R)-2-phenylpropane-1-sulfonamide"    
A1A32 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{R})-2-phenylpropane-1-sulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A32 "Create component" 2024-08-29 RCSB 
A1A32 "Initial release"  2024-11-06 RCSB 
# 
