data_E5T
# 
_chem_comp.id                                    E5T 
_chem_comp.name                                  "3-[(~{R})-cyclopropyl(oxidanyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H17 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-02-20 
_chem_comp.pdbx_modified_date                    2018-04-13 
_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                        259.300 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     E5T 
_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        6FT3 
_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 
E5T C4  C1  C 0 1 N N N 32.991 15.312 -1.691 2.822  -0.359 -2.412 C4  E5T 1  
E5T C14 C2  C 0 1 N N N 28.011 17.763 -4.533 -4.725 1.707  -0.780 C14 E5T 2  
E5T C5  C3  C 0 1 N N N 31.051 18.795 1.555  2.424  1.217  2.427  C5  E5T 3  
E5T C6  C4  C 0 1 Y N N 30.135 16.413 -0.292 0.856  -0.408 0.097  C6  E5T 4  
E5T C11 C5  C 0 1 Y N N 29.319 16.219 0.836  0.727  -1.791 -0.005 C11 E5T 5  
E5T C7  C6  C 0 1 Y N N 29.655 16.195 -1.535 -0.276 0.382  0.285  C7  E5T 6  
E5T C8  C7  C 0 1 Y N N 28.313 15.767 -1.683 -1.523 -0.206 0.363  C8  E5T 7  
E5T C9  C8  C 0 1 Y N N 27.500 15.524 -0.548 -1.652 -1.579 0.257  C9  E5T 8  
E5T C10 C9  C 0 1 Y N N 27.988 15.795 0.719  -0.528 -2.373 0.075  C10 E5T 9  
E5T C12 C10 C 0 1 N N R 27.810 15.597 -3.051 -2.746 0.650  0.567  C12 E5T 10 
E5T C13 C11 C 0 1 N N N 27.185 16.885 -3.611 -3.451 0.858  -0.775 C13 E5T 11 
E5T N1  N1  N 0 1 Y N N 33.280 18.002 0.602  4.029  1.301  0.496  N1  E5T 12 
E5T C3  C12 C 0 1 Y N N 31.930 17.898 0.709  2.898  0.938  1.024  C3  E5T 13 
E5T O1  O1  O 0 1 Y N N 33.681 17.083 -0.254 4.132  0.932  -0.650 O1  E5T 14 
E5T C1  C13 C 0 1 Y N N 32.700 16.411 -0.697 3.051  0.252  -1.053 C1  E5T 15 
E5T C2  C14 C 0 1 Y N N 31.535 16.879 -0.117 2.198  0.222  0.013  C2  E5T 16 
E5T O2  O2  O 0 1 N N N 27.257 15.636 1.885  -0.659 -3.721 -0.030 O2  E5T 17 
E5T O3  O3  O 0 1 N N N 28.830 15.135 -3.961 -3.636 0.000  1.477  O3  E5T 18 
E5T C15 C15 C 0 1 N N N 26.862 16.987 -5.103 -3.430 2.266  -1.373 C15 E5T 19 
E5T H1  H1  H 0 1 N N N 34.073 15.268 -1.883 3.686  -0.167 -3.047 H1  E5T 20 
E5T H2  H2  H 0 1 N N N 32.652 14.349 -1.282 2.680  -1.435 -2.307 H2  E5T 21 
E5T H3  H3  H 0 1 N N N 32.460 15.519 -2.632 1.933  0.082  -2.864 H3  E5T 22 
E5T H4  H4  H 0 1 N N N 29.043 17.476 -4.783 -5.515 1.424  -1.474 H4  E5T 23 
E5T H5  H5  H 0 1 N N N 27.945 18.858 -4.451 -5.060 2.116  0.173  H5  E5T 24 
E5T H6  H6  H 0 1 N N N 31.675 19.542 2.068  1.878  2.161  2.445  H6  E5T 25 
E5T H7  H7  H 0 1 N N N 30.322 19.307 0.910  1.768  0.412  2.757  H7  E5T 26 
E5T H8  H8  H 0 1 N N N 30.518 18.188 2.301  3.283  1.283  3.095  H8  E5T 27 
E5T H9  H9  H 0 1 N N N 29.728 16.401 1.819  1.602  -2.407 -0.146 H9  E5T 28 
E5T H10 H10 H 0 1 N N N 30.283 16.344 -2.401 -0.179 1.454  0.369  H10 E5T 29 
E5T H11 H11 H 0 1 N N N 26.503 15.129 -0.671 -2.629 -2.034 0.319  H11 E5T 30 
E5T H12 H12 H 0 1 N N N 27.012 14.841 -3.022 -2.450 1.616  0.975  H12 E5T 31 
E5T H13 H13 H 0 1 N N N 26.494 17.411 -2.936 -3.405 0.017  -1.466 H13 E5T 32 
E5T H14 H14 H 0 1 N N N 27.792 15.881 2.631  -0.784 -4.035 -0.936 H14 E5T 33 
E5T H15 H15 H 0 1 N N N 29.221 14.339 -3.621 -3.941 -0.867 1.177  H15 E5T 34 
E5T H16 H16 H 0 1 N N N 25.954 17.513 -5.434 -3.369 2.352  -2.458 H16 E5T 35 
E5T H17 H17 H 0 1 N N N 27.052 16.130 -5.766 -2.914 3.044  -0.810 H17 E5T 36 
# 
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 
E5T C15 C14 SING N N 1  
E5T C15 C13 SING N N 2  
E5T C14 C13 SING N N 3  
E5T O3  C12 SING N N 4  
E5T C13 C12 SING N N 5  
E5T C12 C8  SING N N 6  
E5T C4  C1  SING N N 7  
E5T C8  C7  DOUB Y N 8  
E5T C8  C9  SING Y N 9  
E5T C7  C6  SING Y N 10 
E5T C1  O1  SING Y N 11 
E5T C1  C2  DOUB Y N 12 
E5T C9  C10 DOUB Y N 13 
E5T C6  C2  SING N N 14 
E5T C6  C11 DOUB Y N 15 
E5T O1  N1  SING Y N 16 
E5T C2  C3  SING Y N 17 
E5T N1  C3  DOUB Y N 18 
E5T C3  C5  SING N N 19 
E5T C10 C11 SING Y N 20 
E5T C10 O2  SING N N 21 
E5T C4  H1  SING N N 22 
E5T C4  H2  SING N N 23 
E5T C4  H3  SING N N 24 
E5T C14 H4  SING N N 25 
E5T C14 H5  SING N N 26 
E5T C5  H6  SING N N 27 
E5T C5  H7  SING N N 28 
E5T C5  H8  SING N N 29 
E5T C11 H9  SING N N 30 
E5T C7  H10 SING N N 31 
E5T C9  H11 SING N N 32 
E5T C12 H12 SING N N 33 
E5T C13 H13 SING N N 34 
E5T O2  H14 SING N N 35 
E5T O3  H15 SING N N 36 
E5T C15 H16 SING N N 37 
E5T C15 H17 SING N N 38 
# 
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 
E5T InChI            InChI                1.03  "InChI=1S/C15H17NO3/c1-8-14(9(2)19-16-8)11-5-12(7-13(17)6-11)15(18)10-3-4-10/h5-7,10,15,17-18H,3-4H2,1-2H3/t15-/m1/s1" 
E5T InChIKey         InChI                1.03  USPBPHTUVMOACY-OAHLLOKOSA-N                                                                                            
E5T SMILES_CANONICAL CACTVS               3.385 "Cc1onc(C)c1c2cc(O)cc(c2)[C@H](O)C3CC3"                                                                                
E5T SMILES           CACTVS               3.385 "Cc1onc(C)c1c2cc(O)cc(c2)[CH](O)C3CC3"                                                                                 
E5T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(on1)C)c2cc(cc(c2)O)[C@@H](C3CC3)O"                                                                             
E5T SMILES           "OpenEye OEToolkits" 2.0.6 "Cc1c(c(on1)C)c2cc(cc(c2)O)C(C3CC3)O"                                                                                  
# 
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 
E5T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[(~{R})-cyclopropyl(oxidanyl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
E5T "Create component" 2018-02-20 EBI  
E5T "Initial release"  2018-04-18 RCSB 
# 
