data_EBE
# 
_chem_comp.id                                    EBE 
_chem_comp.name                                  "(2~{S})-2-(2-fluorophenyl)-2-[4-(2-methylpyrimidin-5-yl)phenyl]-~{N}-oxidanyl-ethanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H16 F N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-03-13 
_chem_comp.pdbx_modified_date                    2018-11-30 
_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                        337.348 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     EBE 
_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        6FYZ 
_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 
EBE C4  C1  C 0 1 Y N N -8.159  -2.856 11.672 -0.084 -0.529 -0.711 C4  EBE 1  
EBE C5  C2  C 0 1 Y N N -7.373  -2.172 12.592 1.283  -0.421 -0.867 C5  EBE 2  
EBE C6  C3  C 0 1 Y N N -7.451  -2.423 13.973 2.087  -0.124 0.232  C6  EBE 3  
EBE C7  C4  C 0 1 Y N N -6.589  -1.674 14.969 3.557  -0.006 0.069  C7  EBE 4  
EBE C8  C5  C 0 1 Y N N -5.530  -0.835 14.565 4.158  -0.184 -1.179 C8  EBE 5  
EBE C3  C6  C 0 1 Y N N -9.063  -3.825 12.087 -0.656 -0.342 0.534  C3  EBE 6  
EBE C2  C7  C 0 1 Y N N -9.154  -4.090 13.454 0.136  -0.046 1.629  C2  EBE 7  
EBE C10 C8  C 0 1 Y N N -5.002  -0.306 16.791 6.210  0.207  -0.223 C10 EBE 8  
EBE C1  C9  C 0 1 Y N N -8.366  -3.403 14.375 1.504  0.064  1.484  C1  EBE 9  
EBE C19 C10 C 0 1 Y N N -8.335  -6.562 11.453 -2.761 0.718  -1.423 C19 EBE 10 
EBE C12 C11 C 0 1 Y N N -6.794  -1.768 16.359 4.378  0.292  1.160  C12 EBE 11 
EBE C13 C12 C 0 1 N N S -9.884  -4.550 11.073 -2.150 -0.461 0.699  C13 EBE 12 
EBE C14 C13 C 0 1 Y N N -9.367  -5.918 10.749 -2.828 0.662  -0.044 C14 EBE 13 
EBE C18 C14 C 0 1 Y N N -7.926  -7.844 11.100 -3.378 1.751  -2.104 C18 EBE 14 
EBE N9  N1  N 0 1 Y N N -4.776  -0.180 15.468 5.471  -0.070 -1.279 N9  EBE 15 
EBE C20 C15 C 0 1 N N N -11.320 -4.653 11.537 -2.613 -1.782 0.143  C20 EBE 16 
EBE C24 C16 C 0 1 N N N -4.152  0.445  17.783 7.703  0.327  -0.388 C24 EBE 17 
EBE O21 O1  O 0 1 N N N -11.738 -5.672 12.071 -1.810 -2.552 -0.339 O21 EBE 18 
EBE N22 N2  N 0 1 N N N -12.110 -3.598 11.332 -3.920 -2.109 0.182  N22 EBE 19 
EBE O23 O2  O 0 1 N N N -13.442 -3.629 11.744 -4.356 -3.351 -0.341 O23 EBE 20 
EBE C17 C17 C 0 1 Y N N -8.532  -8.503 10.040 -4.067 2.726  -1.407 C17 EBE 21 
EBE C16 C18 C 0 1 Y N N -9.562  -7.883 9.345  -4.139 2.669  -0.027 C16 EBE 22 
EBE C15 C19 C 0 1 Y N N -9.973  -6.602 9.690  -3.517 1.638  0.656  C15 EBE 23 
EBE F25 F1  F 0 1 N N N -10.983 -6.039 8.988  -3.588 1.581  2.004  F25 EBE 24 
EBE N11 N3  N 0 1 Y N N -6.012  -1.095 17.221 5.683  0.388  0.971  N11 EBE 25 
EBE H1  H1  H 0 1 N N N -8.065  -2.631 10.620 -0.707 -0.755 -1.563 H1  EBE 26 
EBE H2  H2  H 0 1 N N N -6.681  -1.424 12.235 1.730  -0.568 -1.840 H2  EBE 27 
EBE H3  H3  H 0 1 N N N -5.320  -0.716 13.512 3.559  -0.412 -2.048 H3  EBE 28 
EBE H4  H4  H 0 1 N N N -9.847  -4.841 13.804 -0.317 0.099  2.599  H4  EBE 29 
EBE H5  H5  H 0 1 N N N -8.464  -3.632 15.426 2.122  0.295  2.339  H5  EBE 30 
EBE H6  H6  H 0 1 N N N -7.854  -6.056 12.277 -2.223 -0.043 -1.968 H6  EBE 31 
EBE H7  H7  H 0 1 N N N -7.591  -2.390 16.738 3.953  0.442  2.142  H7  EBE 32 
EBE H8  H8  H 0 1 N N N -9.875  -3.958 10.146 -2.405 -0.402 1.757  H8  EBE 33 
EBE H9  H9  H 0 1 N N N -7.134  -8.328 11.653 -3.321 1.797  -3.181 H9  EBE 34 
EBE H10 H10 H 0 1 N N N -3.401  1.043  17.245 8.166  -0.647 -0.231 H10 EBE 35 
EBE H11 H11 H 0 1 N N N -4.790  1.111  18.382 7.930  0.679  -1.395 H11 EBE 36 
EBE H12 H12 H 0 1 N N N -3.644  -0.271 18.446 8.093  1.037  0.341  H12 EBE 37 
EBE H13 H13 H 0 1 N N N -11.746 -2.783 10.882 -4.563 -1.493 0.568  H13 EBE 38 
EBE H14 H14 H 0 1 N N N -13.630 -4.469 12.145 -5.309 -3.495 -0.268 H14 EBE 39 
EBE H15 H15 H 0 1 N N N -8.205  -9.492 9.757  -4.548 3.533  -1.940 H15 EBE 40 
EBE H16 H16 H 0 1 N N N -10.047 -8.401 8.530  -4.677 3.431  0.517  H16 EBE 41 
# 
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 
EBE F25 C15 SING N N 1  
EBE C16 C15 DOUB Y N 2  
EBE C16 C17 SING Y N 3  
EBE C15 C14 SING Y N 4  
EBE C17 C18 DOUB Y N 5  
EBE C14 C13 SING N N 6  
EBE C14 C19 DOUB Y N 7  
EBE C13 C20 SING N N 8  
EBE C13 C3  SING N N 9  
EBE C18 C19 SING Y N 10 
EBE N22 C20 SING N N 11 
EBE N22 O23 SING N N 12 
EBE C20 O21 DOUB N N 13 
EBE C4  C3  DOUB Y N 14 
EBE C4  C5  SING Y N 15 
EBE C3  C2  SING Y N 16 
EBE C5  C6  DOUB Y N 17 
EBE C2  C1  DOUB Y N 18 
EBE C6  C1  SING Y N 19 
EBE C6  C7  SING N N 20 
EBE C8  C7  DOUB Y N 21 
EBE C8  N9  SING Y N 22 
EBE C7  C12 SING Y N 23 
EBE N9  C10 DOUB Y N 24 
EBE C12 N11 DOUB Y N 25 
EBE C10 N11 SING Y N 26 
EBE C10 C24 SING N N 27 
EBE C4  H1  SING N N 28 
EBE C5  H2  SING N N 29 
EBE C8  H3  SING N N 30 
EBE C2  H4  SING N N 31 
EBE C1  H5  SING N N 32 
EBE C19 H6  SING N N 33 
EBE C12 H7  SING N N 34 
EBE C13 H8  SING N N 35 
EBE C18 H9  SING N N 36 
EBE C24 H10 SING N N 37 
EBE C24 H11 SING N N 38 
EBE C24 H12 SING N N 39 
EBE N22 H13 SING N N 40 
EBE O23 H14 SING N N 41 
EBE C17 H15 SING N N 42 
EBE C16 H16 SING N N 43 
# 
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 
EBE InChI            InChI                1.03  "InChI=1S/C19H16FN3O2/c1-12-21-10-15(11-22-12)13-6-8-14(9-7-13)18(19(24)23-25)16-4-2-3-5-17(16)20/h2-11,18,25H,1H3,(H,23,24)/t18-/m0/s1" 
EBE InChIKey         InChI                1.03  SFXMVIQZYOMYOF-SFHVURJKSA-N                                                                                                              
EBE SMILES_CANONICAL CACTVS               3.385 "Cc1ncc(cn1)c2ccc(cc2)[C@H](C(=O)NO)c3ccccc3F"                                                                                           
EBE SMILES           CACTVS               3.385 "Cc1ncc(cn1)c2ccc(cc2)[CH](C(=O)NO)c3ccccc3F"                                                                                            
EBE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ncc(cn1)c2ccc(cc2)[C@@H](c3ccccc3F)C(=O)NO"                                                                                          
EBE SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1ncc(cn1)c2ccc(cc2)C(c3ccccc3F)C(=O)NO"                                                                                               
# 
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 
EBE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-2-(2-fluorophenyl)-2-[4-(2-methylpyrimidin-5-yl)phenyl]-~{N}-oxidanyl-ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
EBE "Create component" 2018-03-13 EBI  
EBE "Initial release"  2018-12-05 RCSB 
# 
