data_A6E
# 
_chem_comp.id                                    A6E 
_chem_comp.name                                  "3-(4-fluoranylphenoxy)-1-thiomorpholin-4-yl-propan-1-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H16 F 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                     2017-08-16 
_chem_comp.pdbx_modified_date                    2017-10-27 
_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                        269.335 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A6E 
_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        5ORW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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.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 
A6E C12 C1  C 0 1 Y N N -12.035 15.528 -20.194 5.362  -1.135 -0.070 C12 A6E 1  
A6E C11 C2  C 0 1 Y N N -11.117 14.523 -19.948 4.044  -1.516 0.093  C11 A6E 2  
A6E C10 C3  C 0 1 N N N -11.794 12.930 -16.727 -3.966 1.360  0.545  C10 A6E 3  
A6E C9  C4  C 0 1 N N N -13.129 12.798 -16.035 -4.877 1.190  -0.675 C9  A6E 4  
A6E C8  C5  C 0 1 N N N -11.840 11.480 -14.121 -4.214 -1.554 -0.454 C8  A6E 5  
A6E C7  C6  C 0 1 N N N -10.589 11.685 -14.945 -3.371 -1.106 0.744  C7  A6E 6  
A6E C4  C7  C 0 1 N N N -9.341  12.373 -19.328 0.762  0.106  0.233  C4  A6E 7  
A6E C5  C8  C 0 1 N N N -10.485 11.521 -18.761 -0.628 -0.503 0.426  C5  A6E 8  
A6E C6  C9  C 0 1 N N N -10.254 11.121 -17.337 -1.663 0.593  0.409  C6  A6E 9  
A6E C3  C10 C 0 1 Y N N -10.255 14.625 -18.878 3.040  -0.559 0.088  C3  A6E 10 
A6E C2  C11 C 0 1 Y N N -10.300 15.724 -18.049 3.361  0.780  -0.080 C2  A6E 11 
A6E C1  C12 C 0 1 Y N N -11.217 16.734 -18.288 4.680  1.158  -0.243 C1  A6E 12 
A6E O1  O1  O 0 1 N N N -9.476  10.205 -17.045 -1.322 1.747  0.258  O1  A6E 13 
A6E N   N1  N 0 1 N N N -10.874 11.834 -16.376 -2.967 0.290  0.562  N   A6E 14 
A6E S   S1  S 0 1 N N N -12.970 12.871 -14.249 -5.653 -0.452 -0.602 S   A6E 15 
A6E O   O2  O 0 1 N N N -9.309  13.591 -18.569 1.743  -0.933 0.248  O   A6E 16 
A6E C   C13 C 0 1 Y N N -12.056 16.604 -19.357 5.681  0.202  -0.238 C   A6E 17 
A6E F   F1  F 0 1 N N N -12.947 17.588 -19.596 6.970  0.573  -0.397 F   A6E 18 
A6E H1  H1  H 0 1 N N N -12.718 15.462 -21.028 6.144  -1.880 -0.062 H1  A6E 19 
A6E H2  H2  H 0 1 N N N -11.076 13.659 -20.594 3.796  -2.559 0.224  H2  A6E 20 
A6E H3  H3  H 0 1 N N N -11.335 13.885 -16.432 -3.463 2.326  0.491  H3  A6E 21 
A6E H4  H4  H 0 1 N N N -11.957 12.921 -17.815 -4.565 1.313  1.455  H4  A6E 22 
A6E H5  H5  H 0 1 N N N -13.784 13.617 -16.367 -5.649 1.959  -0.665 H5  A6E 23 
A6E H6  H6  H 0 1 N N N -13.579 11.833 -16.312 -4.286 1.275  -1.587 H6  A6E 24 
A6E H7  H7  H 0 1 N N N -12.353 10.573 -14.474 -3.616 -1.498 -1.364 H7  A6E 25 
A6E H8  H8  H 0 1 N N N -11.553 11.352 -13.067 -4.551 -2.579 -0.301 H8  A6E 26 
A6E H9  H9  H 0 1 N N N -9.929  10.816 -14.806 -3.958 -1.198 1.657  H9  A6E 27 
A6E H10 H10 H 0 1 N N N -10.079 12.593 -14.591 -2.483 -1.734 0.817  H10 A6E 28 
A6E H11 H11 H 0 1 N N N -8.385  11.839 -19.225 0.801  0.628  -0.723 H11 A6E 29 
A6E H12 H12 H 0 1 N N N -9.525  12.594 -20.390 0.965  0.810  1.040  H12 A6E 30 
A6E H13 H13 H 0 1 N N N -11.418 12.101 -18.817 -0.832 -1.207 -0.381 H13 A6E 31 
A6E H14 H14 H 0 1 N N N -10.582 10.611 -19.371 -0.667 -1.025 1.382  H14 A6E 32 
A6E H15 H15 H 0 1 N N N -9.620  15.798 -17.213 2.580  1.526  -0.085 H15 A6E 33 
A6E H16 H16 H 0 1 N N N -11.267 17.601 -17.646 4.930  2.201  -0.374 H16 A6E 34 
# 
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 
A6E C12 C11 DOUB Y N 1  
A6E C12 C   SING Y N 2  
A6E C11 C3  SING Y N 3  
A6E F   C   SING N N 4  
A6E C   C1  DOUB Y N 5  
A6E C4  C5  SING N N 6  
A6E C4  O   SING N N 7  
A6E C3  O   SING N N 8  
A6E C3  C2  DOUB Y N 9  
A6E C5  C6  SING N N 10 
A6E C1  C2  SING Y N 11 
A6E C6  O1  DOUB N N 12 
A6E C6  N   SING N N 13 
A6E C10 N   SING N N 14 
A6E C10 C9  SING N N 15 
A6E N   C7  SING N N 16 
A6E C9  S   SING N N 17 
A6E C7  C8  SING N N 18 
A6E S   C8  SING N N 19 
A6E C12 H1  SING N N 20 
A6E C11 H2  SING N N 21 
A6E C10 H3  SING N N 22 
A6E C10 H4  SING N N 23 
A6E C9  H5  SING N N 24 
A6E C9  H6  SING N N 25 
A6E C8  H7  SING N N 26 
A6E C8  H8  SING N N 27 
A6E C7  H9  SING N N 28 
A6E C7  H10 SING N N 29 
A6E C4  H11 SING N N 30 
A6E C4  H12 SING N N 31 
A6E C5  H13 SING N N 32 
A6E C5  H14 SING N N 33 
A6E C2  H15 SING N N 34 
A6E C1  H16 SING N N 35 
# 
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 
A6E InChI            InChI                1.03  "InChI=1S/C13H16FNO2S/c14-11-1-3-12(4-2-11)17-8-5-13(16)15-6-9-18-10-7-15/h1-4H,5-10H2" 
A6E InChIKey         InChI                1.03  WKRDDFLIYSQAFI-UHFFFAOYSA-N                                                             
A6E SMILES_CANONICAL CACTVS               3.385 "Fc1ccc(OCCC(=O)N2CCSCC2)cc1"                                                           
A6E SMILES           CACTVS               3.385 "Fc1ccc(OCCC(=O)N2CCSCC2)cc1"                                                           
A6E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1OCCC(=O)N2CCSCC2)F"                                                           
A6E SMILES           "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1OCCC(=O)N2CCSCC2)F"                                                           
# 
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 
A6E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(4-fluoranylphenoxy)-1-thiomorpholin-4-yl-propan-1-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 
A6E "Create component" 2017-08-16 EBI  
A6E "Initial release"  2017-11-01 RCSB 
# 
