data_A1JEO
# 
_chem_comp.id                                    A1JEO 
_chem_comp.name                                  "(6~{R})-6-(4-methylsulfonylphenoxy)-1,4-oxazepane" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H17 N O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-03 
_chem_comp.pdbx_modified_date                    2025-12-26 
_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                        271.333 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1JEO 
_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        9REH 
_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 
A1JEO C12 C1  C 0 1 Y N N N N N -5.175 5.464  -15.348 1.294  -0.707 -0.255 C12 A1JEO 1  
A1JEO C01 C2  C 0 1 N N N N N N -5.408 8.516  -14.296 4.460  -0.937 1.442  C01 A1JEO 2  
A1JEO C02 C3  C 0 1 Y N N N N N -6.060 5.827  -14.365 2.338  0.177  -0.056 C02 A1JEO 3  
A1JEO C03 C4  C 0 1 Y N N N N N -7.242 5.187  -14.231 2.077  1.495  0.272  C03 A1JEO 4  
A1JEO C04 C5  C 0 1 Y N N N N N -7.556 4.186  -15.052 0.773  1.931  0.402  C04 A1JEO 5  
A1JEO C05 C6  C 0 1 Y N N N N N -6.709 3.812  -16.021 -0.276 1.045  0.203  C05 A1JEO 6  
A1JEO C06 C7  C 0 1 N N R N N N -6.266 2.321  -17.891 -2.590 0.539  -0.004 C06 A1JEO 7  
A1JEO C07 C8  C 0 1 N N N N N N -7.262 1.575  -18.802 -3.872 1.304  -0.395 C07 A1JEO 8  
A1JEO C08 C9  C 0 1 N N N N N N -6.768 -0.768 -18.942 -5.260 -0.676 -0.250 C08 A1JEO 9  
A1JEO C09 C10 C 0 1 N N N N N N -5.634 -0.878 -17.929 -4.211 -1.757 -0.295 C09 A1JEO 10 
A1JEO C10 C11 C 0 1 N N N N N N -5.167 1.385  -17.338 -2.881 -0.338 1.187  C10 A1JEO 11 
A1JEO C11 C12 C 0 1 Y N N N N N -5.506 4.448  -16.200 -0.013 -0.275 -0.132 C11 A1JEO 12 
A1JEO N01 N1  N 0 1 N N N N N N -6.795 0.508  -19.650 -4.788 0.468  -1.055 N01 A1JEO 13 
A1JEO O01 O1  O 0 1 N N N N N N -4.464 6.787  -12.533 4.728  0.796  -0.569 O01 A1JEO 14 
A1JEO O02 O2  O 0 1 N N N N N N -6.919 7.382  -12.482 3.919  -1.478 -1.115 O02 A1JEO 15 
A1JEO O03 O3  O 0 1 N N N N N N -7.084 2.789  -16.831 -1.560 1.472  0.330  O03 A1JEO 16 
A1JEO O04 O4  O 0 1 N N N N N N -5.689 0.125  -16.942 -3.299 -1.667 0.815  O04 A1JEO 17 
A1JEO S01 S1  S 0 1 N N N N N N -5.710 7.127  -13.252 4.003  -0.376 -0.221 S01 A1JEO 18 
A1JEO H17 H1  H 0 1 N N N N N N -4.229 5.975  -15.447 1.500  -1.736 -0.512 H17 A1JEO 19 
A1JEO H01 H2  H 0 1 N N N N N N -6.330 8.777  -14.836 4.374  -0.106 2.142  H01 A1JEO 20 
A1JEO H03 H3  H 0 1 N N N N N N -5.087 9.372  -13.684 3.792  -1.742 1.750  H03 A1JEO 21 
A1JEO H02 H4  H 0 1 N N N N N N -4.618 8.266  -15.019 5.487  -1.301 1.433  H02 A1JEO 22 
A1JEO H04 H5  H 0 1 N N N N N N -7.933 5.487  -13.457 2.894  2.184  0.428  H04 A1JEO 23 
A1JEO H05 H6  H 0 1 N N N N N N -8.499 3.673  -14.936 0.570  2.960  0.660  H05 A1JEO 24 
A1JEO H06 H7  H 0 1 N N N N N N -5.804 3.152  -18.444 -2.265 -0.080 -0.841 H06 A1JEO 25 
A1JEO H08 H8  H 0 1 N N N N N N -8.034 1.146  -18.146 -4.339 1.702  0.506  H08 A1JEO 26 
A1JEO H07 H9  H 0 1 N N N N N N -7.718 2.329  -19.460 -3.607 2.131  -1.053 H07 A1JEO 27 
A1JEO H11 H10 H 0 1 N N N N N N -7.723 -0.891 -18.410 -6.195 -1.054 -0.664 H11 A1JEO 28 
A1JEO H10 H11 H 0 1 N N N N N N -6.653 -1.574 -19.682 -5.418 -0.361 0.782  H10 A1JEO 29 
A1JEO H13 H12 H 0 1 N N N N N N -5.695 -1.860 -17.437 -4.703 -2.730 -0.273 H13 A1JEO 30 
A1JEO H12 H13 H 0 1 N N N N N N -4.676 -0.795 -18.463 -3.648 -1.667 -1.224 H12 A1JEO 31 
A1JEO H14 H14 H 0 1 N N N N N N -4.410 1.226  -18.120 -1.982 -0.411 1.798  H14 A1JEO 32 
A1JEO H15 H15 H 0 1 N N N N N N -4.698 1.865  -16.466 -3.671 0.124  1.779  H15 A1JEO 33 
A1JEO H16 H16 H 0 1 N N N N N N -4.837 4.153  -16.995 -0.828 -0.966 -0.289 H16 A1JEO 34 
A1JEO H09 H17 H 0 1 N N N N N N -7.405 0.429  -20.438 -5.565 0.999  -1.419 H09 A1JEO 35 
# 
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 
A1JEO C01 S01 SING N N 1  
A1JEO S01 O01 DOUB N N 2  
A1JEO S01 O02 DOUB N N 3  
A1JEO S01 C02 SING N N 4  
A1JEO C02 C03 DOUB Y N 5  
A1JEO C02 C12 SING Y N 6  
A1JEO C03 C04 SING Y N 7  
A1JEO C04 C05 DOUB Y N 8  
A1JEO C05 O03 SING N N 9  
A1JEO C05 C11 SING Y N 10 
A1JEO O03 C06 SING N N 11 
A1JEO C06 C07 SING N N 12 
A1JEO C06 C10 SING N N 13 
A1JEO C07 N01 SING N N 14 
A1JEO N01 C08 SING N N 15 
A1JEO C08 C09 SING N N 16 
A1JEO C09 O04 SING N N 17 
A1JEO O04 C10 SING N N 18 
A1JEO C11 C12 DOUB Y N 19 
A1JEO C12 H17 SING N N 20 
A1JEO C01 H01 SING N N 21 
A1JEO C01 H03 SING N N 22 
A1JEO C01 H02 SING N N 23 
A1JEO C03 H04 SING N N 24 
A1JEO C04 H05 SING N N 25 
A1JEO C06 H06 SING N N 26 
A1JEO C07 H08 SING N N 27 
A1JEO C07 H07 SING N N 28 
A1JEO C08 H11 SING N N 29 
A1JEO C08 H10 SING N N 30 
A1JEO C09 H13 SING N N 31 
A1JEO C09 H12 SING N N 32 
A1JEO C10 H14 SING N N 33 
A1JEO C10 H15 SING N N 34 
A1JEO C11 H16 SING N N 35 
A1JEO N01 H09 SING N N 36 
# 
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 
A1JEO InChI            InChI                1.06  "InChI=1S/C12H17NO4S/c1-18(14,15)12-4-2-10(3-5-12)17-11-8-13-6-7-16-9-11/h2-5,11,13H,6-9H2,1H3" 
A1JEO InChIKey         InChI                1.06  SZSFGBSJCMXRFJ-UHFFFAOYSA-N                                                                     
A1JEO SMILES_CANONICAL CACTVS               3.385 "C[S](=O)(=O)c1ccc(O[C@@H]2CNCCOC2)cc1"                                                         
A1JEO SMILES           CACTVS               3.385 "C[S](=O)(=O)c1ccc(O[CH]2CNCCOC2)cc1"                                                           
A1JEO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)c1ccc(cc1)O[C@@H]2CNCCOC2"                                                           
A1JEO SMILES           "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)c1ccc(cc1)OC2CNCCOC2"                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1JEO 
_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        "(6~{R})-6-(4-methylsulfonylphenoxy)-1,4-oxazepane" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1JEO "Create component" 2025-06-03 PDBE 
A1JEO "Initial release"  2025-12-31 RCSB 
# 
