data_A1IGL
# 
_chem_comp.id                                    A1IGL 
_chem_comp.name                                  "(4R)-4-phenyl-1,3-oxazolidin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H9 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-01 
_chem_comp.pdbx_modified_date                    2025-07-04 
_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                        163.173 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IGL 
_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        9FWR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1IGL N1 N1 N 0 1 N N N N N N -14.422 7.808 -39.207 1.428  -0.170 0.987  N1 A1IGL 1  
A1IGL C4 C1 C 0 1 Y N N N N N -13.562 7.221 -36.954 -0.847 0.333  0.223  C4 A1IGL 2  
A1IGL C5 C2 C 0 1 Y N N N N N -13.860 8.503 -36.516 -1.958 1.126  0.442  C5 A1IGL 3  
A1IGL C6 C3 C 0 1 Y N N N N N -13.762 8.832 -35.171 -3.224 0.621  0.210  C6 A1IGL 4  
A1IGL C7 C4 C 0 1 Y N N N N N -13.356 7.885 -34.259 -3.378 -0.677 -0.242 C7 A1IGL 5  
A1IGL C8 C5 C 0 1 Y N N N N N -13.054 6.615 -34.679 -2.267 -1.469 -0.462 C8 A1IGL 6  
A1IGL O1 O1 O 0 1 N N N N N N -14.137 9.141 -41.059 3.328  -1.143 0.286  O1 A1IGL 7  
A1IGL C1 C6 C 0 1 N N N N N N -13.767 8.325 -40.242 2.438  -0.332 0.122  C1 A1IGL 8  
A1IGL O2 O2 O 0 1 N N N N N N -12.537 7.759 -40.326 2.377  0.480  -0.939 O2 A1IGL 9  
A1IGL C2 C7 C 0 1 N N N N N N -12.279 6.979 -39.140 1.195  1.326  -0.836 C2 A1IGL 10 
A1IGL C3 C8 C 0 1 N N R N N N -13.635 6.866 -38.425 0.533  0.882  0.482  C3 A1IGL 11 
A1IGL C9 C9 C 0 1 Y N N N N N -13.145 6.282 -36.023 -1.001 -0.964 -0.228 C9 A1IGL 12 
A1IGL H9 H1 H 0 1 N N N N N N -15.368 8.045 -38.986 1.305  -0.669 1.810  H9 A1IGL 13 
A1IGL H4 H2 H 0 1 N N N N N N -14.171 9.253 -37.228 -1.838 2.139  0.796  H4 A1IGL 14 
A1IGL H5 H3 H 0 1 N N N N N N -14.004 9.831 -34.840 -4.092 1.239  0.382  H5 A1IGL 15 
A1IGL H6 H4 H 0 1 N N N N N N -13.275 8.142 -33.213 -4.367 -1.071 -0.422 H6 A1IGL 16 
A1IGL H7 H5 H 0 1 N N N N N N -12.744 5.871 -33.961 -2.388 -2.482 -0.814 H7 A1IGL 17 
A1IGL H1 H6 H 0 1 N N N N N N -11.901 5.982 -39.410 1.480  2.377  -0.790 H1 A1IGL 18 
A1IGL H2 H7 H 0 1 N N N N N N -11.546 7.487 -38.497 0.524  1.147  -1.676 H2 A1IGL 19 
A1IGL H3 H8 H 0 1 N N N N N N -14.026 5.845 -38.542 0.487  1.713  1.186  H3 A1IGL 20 
A1IGL H8 H9 H 0 1 N N N N N N -12.889 5.284 -36.346 -0.133 -1.583 -0.400 H8 A1IGL 21 
# 
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 
A1IGL O1 C1 DOUB N N 1  
A1IGL C1 O2 SING N N 2  
A1IGL O2 C2 SING N N 3  
A1IGL C2 C3 SING N N 4  
A1IGL C3 C4 SING N N 5  
A1IGL C4 C5 DOUB Y N 6  
A1IGL C5 C6 SING Y N 7  
A1IGL C6 C7 DOUB Y N 8  
A1IGL C7 C8 SING Y N 9  
A1IGL C8 C9 DOUB Y N 10 
A1IGL C3 N1 SING N N 11 
A1IGL C1 N1 SING N N 12 
A1IGL C4 C9 SING Y N 13 
A1IGL N1 H9 SING N N 14 
A1IGL C5 H4 SING N N 15 
A1IGL C6 H5 SING N N 16 
A1IGL C7 H6 SING N N 17 
A1IGL C8 H7 SING N N 18 
A1IGL C2 H1 SING N N 19 
A1IGL C2 H2 SING N N 20 
A1IGL C3 H3 SING N N 21 
A1IGL C9 H8 SING N N 22 
# 
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 
A1IGL InChI            InChI                1.06  "InChI=1S/C9H9NO2/c11-9-10-8(6-12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,10,11)/t8-/m0/s1" 
A1IGL InChIKey         InChI                1.06  QDMNNMIOWVJVLY-QMMMGPOBSA-N                                                        
A1IGL SMILES_CANONICAL CACTVS               3.385 "O=C1N[C@@H](CO1)c2ccccc2"                                                         
A1IGL SMILES           CACTVS               3.385 "O=C1N[CH](CO1)c2ccccc2"                                                           
A1IGL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)[C@@H]2COC(=O)N2"                                                       
A1IGL SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C2COC(=O)N2"                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1IGL 
_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        "(4~{R})-4-phenyl-1,3-oxazolidin-2-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IGL "Create component" 2024-07-01 PDBE 
A1IGL "Initial release"  2025-07-09 RCSB 
# 
