data_A1CI8
# 
_chem_comp.id                                    A1CI8 
_chem_comp.name                                  "(6R)-6-phenyl-1,3-thiazinane-2,4-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H9 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                     2025-07-23 
_chem_comp.pdbx_modified_date                    2025-11-21 
_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                        207.249 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CI8 
_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        9PQA 
_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 
A1CI8 C8   C1  C 0 1 Y N N N N N 20.481 27.454 48.406 3.734  -0.119 -1.090 C8   A1CI8 1  
A1CI8 C7   C2  C 0 1 Y N N N N N 21.752 26.923 48.557 2.369  -0.170 -1.298 C7   A1CI8 2  
A1CI8 C6   C3  C 0 1 Y N N N N N 22.476 27.127 49.723 1.502  -0.081 -0.225 C6   A1CI8 3  
A1CI8 C9   C4  C 0 1 Y N N N N N 19.920 28.194 49.422 4.233  0.022  0.192  C9   A1CI8 4  
A1CI8 C10  C5  C 0 1 Y N N N N N 20.623 28.408 50.586 3.366  0.116  1.264  C10  A1CI8 5  
A1CI8 C5   C6  C 0 1 N N R N N N 23.847 26.502 49.859 0.013  -0.137 -0.452 C5   A1CI8 6  
A1CI8 C11  C7  C 0 1 Y N N N N N 21.894 27.878 50.738 2.001  0.059  1.056  C11  A1CI8 7  
A1CI8 C12  C8  C 0 1 N N N N N N 25.007 27.360 49.369 -0.580 -1.330 0.304  C12  A1CI8 8  
A1CI8 C13  C9  C 0 1 N N N N N N 26.304 26.605 49.354 -2.064 -1.387 0.101  C13  A1CI8 9  
A1CI8 C2   C10 C 0 1 N N N N N N 25.817 25.693 51.557 -2.452 0.950  -0.054 C2   A1CI8 10 
A1CI8 N3   N1  N 0 1 N N N N N N 26.483 25.703 50.366 -2.850 -0.326 -0.045 N3   A1CI8 11 
A1CI8 O1   O1  O 0 1 N N N N N N 26.348 25.421 52.614 -3.273 1.831  -0.224 O1   A1CI8 12 
A1CI8 O14  O2  O 0 1 N N N N N N 27.159 26.748 48.484 -2.584 -2.481 0.068  O14  A1CI8 13 
A1CI8 S4   S1  S 0 1 N N N N N N 24.100 26.075 51.616 -0.758 1.379  0.176  S4   A1CI8 14 
A1CI8 H8   H1  H 0 1 N N N N N N 19.931 27.287 47.492 4.412  -0.192 -1.928 H8   A1CI8 15 
A1CI8 H7   H2  H 0 1 N N N N N N 22.185 26.342 47.756 1.979  -0.280 -2.299 H7   A1CI8 16 
A1CI8 H9   H3  H 0 1 N N N N N N 18.929 28.607 49.306 5.300  0.058  0.355  H9   A1CI8 17 
A1CI8 H10  H4  H 0 1 N N N N N N 20.183 28.990 51.382 3.756  0.226  2.266  H10  A1CI8 18 
A1CI8 H5   H5  H 0 1 N N N N N N 23.859 25.545 49.317 -0.192 -0.240 -1.518 H5   A1CI8 19 
A1CI8 H11  H6  H 0 1 N N N N N N 22.438 28.050 51.655 1.323  0.132  1.894  H11  A1CI8 20 
A1CI8 H12A H7  H 0 0 N N N N N N 24.786 27.705 48.348 -0.129 -2.251 -0.064 H12A A1CI8 21 
A1CI8 H12B H8  H 0 0 N N N N N N 25.111 28.229 50.035 -0.365 -1.225 1.368  H12B A1CI8 22 
A1CI8 H3   H9  H 0 1 N N N N N N 27.164 24.985 50.220 -3.800 -0.492 -0.156 H3   A1CI8 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 
A1CI8 O1  C2   DOUB N N 1  
A1CI8 C2  N3   SING N N 2  
A1CI8 C2  S4   SING N N 3  
A1CI8 S4  C5   SING N N 4  
A1CI8 C5  C6   SING N N 5  
A1CI8 C6  C7   DOUB Y N 6  
A1CI8 C7  C8   SING Y N 7  
A1CI8 C8  C9   DOUB Y N 8  
A1CI8 C9  C10  SING Y N 9  
A1CI8 C10 C11  DOUB Y N 10 
A1CI8 C5  C12  SING N N 11 
A1CI8 C12 C13  SING N N 12 
A1CI8 C13 O14  DOUB N N 13 
A1CI8 C13 N3   SING N N 14 
A1CI8 C11 C6   SING Y N 15 
A1CI8 C8  H8   SING N N 16 
A1CI8 C7  H7   SING N N 17 
A1CI8 C9  H9   SING N N 18 
A1CI8 C10 H10  SING N N 19 
A1CI8 C5  H5   SING N N 20 
A1CI8 C11 H11  SING N N 21 
A1CI8 C12 H12A SING N N 22 
A1CI8 C12 H12B SING N N 23 
A1CI8 N3  H3   SING N N 24 
# 
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 
A1CI8 SMILES           ACDLabs              14.52   "O=C1NC(=O)CC(S1)c1ccccc1"                                                                    
A1CI8 InChI            InChI                1.06    "InChI=1S/C10H9NO2S/c12-9-6-8(14-10(13)11-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12,13)/t8-/m1/s1" 
A1CI8 InChIKey         InChI                1.06    RYUNWBGPJCWGPJ-MRVPVSSYSA-N                                                                   
A1CI8 SMILES_CANONICAL CACTVS               3.385   "O=C1C[C@@H](SC(=O)N1)c2ccccc2"                                                               
A1CI8 SMILES           CACTVS               3.385   "O=C1C[CH](SC(=O)N1)c2ccccc2"                                                                 
A1CI8 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)[C@H]2CC(=O)NC(=O)S2"                                                              
A1CI8 SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)C2CC(=O)NC(=O)S2"                                                                  
# 
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 
A1CI8 "SYSTEMATIC NAME" ACDLabs              14.52   "(6R)-6-phenyl-1,3-thiazinane-2,4-dione"    
A1CI8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(6~{R})-6-phenyl-1,3-thiazinane-2,4-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CI8 "Create component" 2025-07-23 RCSB 
A1CI8 "Initial release"  2025-11-26 RCSB 
# 
