data_QXU
# 
_chem_comp.id                                    QXU 
_chem_comp.name                                  "1-[(2~{S},3~{R})-3-phenyloxiran-2-yl]ethanone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H10 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-11-16 
_chem_comp.pdbx_modified_date                    2023-11-17 
_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                        162.185 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QXU 
_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        8BK3 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
QXU C10 C1  C 0 1 Y N N N N N 25.824 -88.524 60.104 3.125  0.955  -0.338 C10 QXU 1  
QXU C02 C2  C 0 1 N N N N N N 21.003 -87.357 56.655 -2.837 -0.226 -0.224 C02 QXU 2  
QXU C03 C3  C 0 1 N N S N N N 22.092 -88.260 57.238 -1.458 0.327  -0.476 C03 QXU 3  
QXU C05 C4  C 0 1 N N R N N N 23.312 -87.498 57.419 -0.449 0.277  0.673  C05 QXU 4  
QXU C06 C5  C 0 1 Y N N N N N 24.474 -87.435 58.427 1.002  0.067  0.324  C06 QXU 5  
QXU C07 C6  C 0 1 Y N N N N N 25.206 -86.255 58.584 1.541  -1.205 0.347  C07 QXU 6  
QXU C08 C7  C 0 1 Y N N N N N 26.258 -86.214 59.497 2.871  -1.398 0.023  C08 QXU 7  
QXU C09 C8  C 0 1 Y N N N N N 26.565 -87.346 60.260 3.664  -0.317 -0.314 C09 QXU 8  
QXU C11 C9  C 0 1 Y N N N N N 24.771 -88.567 59.194 1.794  1.147  -0.018 C11 QXU 9  
QXU C12 C10 C 0 1 N N N N N N 20.434 -87.734 55.268 -3.052 -1.717 -0.169 C12 QXU 10 
QXU O01 O1  O 0 1 N N N N N N 20.604 -86.421 57.281 -3.769 0.525  -0.065 O01 QXU 11 
QXU O04 O2  O 0 1 N N N N N N 23.292 -88.603 56.518 -1.066 1.494  0.250  O04 QXU 12 
QXU H1  H1  H 0 1 N N N N N N 26.069 -89.398 60.689 3.744  1.799  -0.601 H1  QXU 13 
QXU H2  H2  H 0 1 N N N N N N 21.780 -88.923 58.058 -1.079 0.208  -1.491 H2  QXU 14 
QXU H3  H3  H 0 1 N N N N N N 23.256 -86.546 56.871 -0.776 -0.157 1.618  H3  QXU 15 
QXU H4  H4  H 0 1 N N N N N N 24.958 -85.380 58.001 0.923  -2.049 0.615  H4  QXU 16 
QXU H5  H5  H 0 1 N N N N N N 26.836 -85.309 59.616 3.293  -2.392 0.041  H5  QXU 17 
QXU H6  H6  H 0 1 N N N N N N 27.376 -87.311 60.972 4.705  -0.467 -0.560 H6  QXU 18 
QXU H7  H7  H 0 1 N N N N N N 24.187 -89.468 59.081 1.372  2.142  -0.036 H7  QXU 19 
QXU H8  H8  H 0 1 N N N N N N 19.644 -87.021 54.989 -2.924 -2.065 0.856  H8  QXU 20 
QXU H9  H9  H 0 1 N N N N N N 21.240 -87.700 54.520 -4.061 -1.951 -0.508 H9  QXU 21 
QXU H10 H10 H 0 1 N N N N N N 20.014 -88.750 55.308 -2.328 -2.213 -0.815 H10 QXU 22 
# 
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 
QXU C12 C02 SING N N 1  
QXU O04 C03 SING N N 2  
QXU O04 C05 SING N N 3  
QXU C02 C03 SING N N 4  
QXU C02 O01 DOUB N N 5  
QXU C03 C05 SING N N 6  
QXU C05 C06 SING N N 7  
QXU C06 C07 DOUB Y N 8  
QXU C06 C11 SING Y N 9  
QXU C07 C08 SING Y N 10 
QXU C11 C10 DOUB Y N 11 
QXU C08 C09 DOUB Y N 12 
QXU C10 C09 SING Y N 13 
QXU C10 H1  SING N N 14 
QXU C03 H2  SING N N 15 
QXU C05 H3  SING N N 16 
QXU C07 H4  SING N N 17 
QXU C08 H5  SING N N 18 
QXU C09 H6  SING N N 19 
QXU C11 H7  SING N N 20 
QXU C12 H8  SING N N 21 
QXU C12 H9  SING N N 22 
QXU C12 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 
QXU InChI            InChI                1.06    "InChI=1S/C10H10O2/c1-7(11)9-10(12-9)8-5-3-2-4-6-8/h2-6,9-10H,1H3/t9-,10-/m1/s1" 
QXU InChIKey         InChI                1.06    IGCQIHCZUYCYAA-NXEZZACHSA-N                                                      
QXU SMILES_CANONICAL CACTVS               3.385   "CC(=O)[C@H]1O[C@@H]1c2ccccc2"                                                   
QXU SMILES           CACTVS               3.385   "CC(=O)[CH]1O[CH]1c2ccccc2"                                                      
QXU SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(=O)[C@@H]1[C@H](O1)c2ccccc2"                                                 
QXU SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(=O)C1C(O1)c2ccccc2"                                                          
# 
_pdbx_chem_comp_identifier.comp_id           QXU 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "1-[(2~{S},3~{R})-3-phenyloxiran-2-yl]ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
QXU "Create component" 2022-11-16 PDBE 
QXU "Initial release"  2023-11-22 RCSB 
# 
