data_A9E
# 
_chem_comp.id                                    A9E 
_chem_comp.name                                  "2-(4-ethylphenoxy)-1-piperidin-1-yl-ethanone" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H21 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-08-17 
_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                        247.333 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A9E 
_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        5OSF 
_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 
A9E C15 C1  C 0 1 N N N -3.496 34.632 -25.228 -4.347 0.823  -0.492 C15 A9E 1  
A9E C12 C2  C 0 1 N N N -1.543 35.634 -23.516 -3.957 -1.934 0.465  C12 A9E 2  
A9E C13 C3  C 0 1 N N N -2.627 36.633 -23.924 -5.351 -1.331 0.276  C13 A9E 3  
A9E C14 C4  C 0 1 N N N -3.860 35.891 -24.476 -5.294 0.178  0.524  C14 A9E 4  
A9E C11 C5  C 0 1 N N N -2.154 34.291 -23.170 -2.994 -1.312 -0.552 C11 A9E 5  
A9E C10 C6  C 0 1 N N N -2.750 32.379 -24.747 -1.913 0.860  -0.229 C10 A9E 6  
A9E C9  C7  C 0 1 N N N -1.732 31.493 -24.029 -0.584 0.155  -0.154 C9  A9E 7  
A9E C8  C8  C 0 1 Y N N 0.428  29.170 -21.804 3.260  -1.198 0.126  C8  A9E 8  
A9E C7  C9  C 0 1 Y N N -0.391 29.884 -22.655 1.968  -0.719 0.034  C7  A9E 9  
A9E C4  C10 C 0 1 Y N N -0.510 27.129 -22.610 4.073  1.036  0.421  C4  A9E 10 
A9E C5  C11 C 0 1 Y N N -1.328 27.835 -23.482 2.781  1.520  0.336  C5  A9E 11 
A9E C6  C12 C 0 1 Y N N -1.268 29.227 -23.505 1.725  0.643  0.139  C6  A9E 12 
A9E C3  C13 C 0 1 Y N N 0.379  27.783 -21.755 4.311  -0.322 0.322  C3  A9E 13 
A9E C2  C14 C 0 1 N N N 1.294  27.016 -20.839 5.720  -0.848 0.428  C2  A9E 14 
A9E C1  C15 C 0 1 N N N 1.241  25.579 -21.187 6.353  -0.895 -0.964 C1  A9E 15 
A9E O1  O1  O 0 1 N N N -1.970 30.102 -24.291 0.454  1.117  0.049  O1  A9E 16 
A9E O2  O2  O 0 1 N N N -3.493 31.921 -25.623 -1.967 2.067  -0.119 O2  A9E 17 
A9E N1  N1  N 0 1 N N N -2.772 33.667 -24.376 -3.043 0.150  -0.417 N1  A9E 18 
A9E H1  H1  H 0 1 N N N -4.419 34.159 -25.595 -4.758 0.713  -1.496 H1  A9E 19 
A9E H2  H2  H 0 1 N N N -2.857 34.901 -26.082 -4.226 1.881  -0.258 H2  A9E 20 
A9E H3  H3  H 0 1 N N N -0.838 35.506 -24.351 -3.604 -1.725 1.474  H3  A9E 21 
A9E H4  H4  H 0 1 N N N -1.006 36.023 -22.639 -4.002 -3.012 0.311  H4  A9E 22 
A9E H5  H5  H 0 1 N N N -2.229 37.303 -24.701 -5.693 -1.519 -0.742 H5  A9E 23 
A9E H6  H6  H 0 1 N N N -2.923 37.225 -23.046 -6.043 -1.790 0.982  H6  A9E 24 
A9E H7  H7  H 0 1 N N N -4.400 36.565 -25.158 -4.929 0.367  1.533  H7  A9E 25 
A9E H8  H8  H 0 1 N N N -4.514 35.621 -23.634 -6.292 0.603  0.412  H8  A9E 26 
A9E H9  H9  H 0 1 N N N -2.927 34.433 -22.401 -1.981 -1.663 -0.359 H9  A9E 27 
A9E H10 H10 H 0 1 N N N -1.368 33.626 -22.782 -3.293 -1.598 -1.561 H10 A9E 28 
A9E H11 H11 H 0 1 N N N -0.722 31.755 -24.377 -0.593 -0.550 0.676  H11 A9E 29 
A9E H12 H12 H 0 1 N N N -1.804 31.670 -22.946 -0.405 -0.382 -1.086 H12 A9E 30 
A9E H13 H13 H 0 1 N N N 1.119  29.699 -21.165 3.449  -2.259 0.049  H13 A9E 31 
A9E H14 H14 H 0 1 N N N -0.349 30.963 -22.659 1.147  -1.404 -0.119 H14 A9E 32 
A9E H15 H15 H 0 1 N N N -0.563 26.050 -22.593 4.895  1.719  0.574  H15 A9E 33 
A9E H16 H16 H 0 1 N N N -2.006 27.309 -24.138 2.595  2.581  0.413  H16 A9E 34 
A9E H17 H17 H 0 1 N N N 2.324  27.385 -20.955 6.305  -0.191 1.072  H17 A9E 35 
A9E H18 H18 H 0 1 N N N 0.971  27.154 -19.797 5.701  -1.852 0.853  H18 A9E 36 
A9E H19 H19 H 0 1 N N N 1.909  25.015 -20.519 6.371  0.109  -1.389 H19 A9E 37 
A9E H20 H20 H 0 1 N N N 0.211  25.212 -21.071 7.371  -1.275 -0.887 H20 A9E 38 
A9E H21 H21 H 0 1 N N N 1.564  25.442 -22.230 5.767  -1.551 -1.608 H21 A9E 39 
# 
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 
A9E O2  C10 DOUB N N 1  
A9E C15 C14 SING N N 2  
A9E C15 N1  SING N N 3  
A9E C10 N1  SING N N 4  
A9E C10 C9  SING N N 5  
A9E C14 C13 SING N N 6  
A9E N1  C11 SING N N 7  
A9E O1  C9  SING N N 8  
A9E O1  C6  SING N N 9  
A9E C13 C12 SING N N 10 
A9E C12 C11 SING N N 11 
A9E C6  C5  DOUB Y N 12 
A9E C6  C7  SING Y N 13 
A9E C5  C4  SING Y N 14 
A9E C7  C8  DOUB Y N 15 
A9E C4  C3  DOUB Y N 16 
A9E C8  C3  SING Y N 17 
A9E C3  C2  SING N N 18 
A9E C1  C2  SING N N 19 
A9E C15 H1  SING N N 20 
A9E C15 H2  SING N N 21 
A9E C12 H3  SING N N 22 
A9E C12 H4  SING N N 23 
A9E C13 H5  SING N N 24 
A9E C13 H6  SING N N 25 
A9E C14 H7  SING N N 26 
A9E C14 H8  SING N N 27 
A9E C11 H9  SING N N 28 
A9E C11 H10 SING N N 29 
A9E C9  H11 SING N N 30 
A9E C9  H12 SING N N 31 
A9E C8  H13 SING N N 32 
A9E C7  H14 SING N N 33 
A9E C4  H15 SING N N 34 
A9E C5  H16 SING N N 35 
A9E C2  H17 SING N N 36 
A9E C2  H18 SING N N 37 
A9E C1  H19 SING N N 38 
A9E C1  H20 SING N N 39 
A9E C1  H21 SING N N 40 
# 
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 
A9E InChI            InChI                1.03  "InChI=1S/C15H21NO2/c1-2-13-6-8-14(9-7-13)18-12-15(17)16-10-4-3-5-11-16/h6-9H,2-5,10-12H2,1H3" 
A9E InChIKey         InChI                1.03  NWXWQKFUSIRDFR-UHFFFAOYSA-N                                                                    
A9E SMILES_CANONICAL CACTVS               3.385 "CCc1ccc(OCC(=O)N2CCCCC2)cc1"                                                                  
A9E SMILES           CACTVS               3.385 "CCc1ccc(OCC(=O)N2CCCCC2)cc1"                                                                  
A9E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCc1ccc(cc1)OCC(=O)N2CCCCC2"                                                                  
A9E SMILES           "OpenEye OEToolkits" 2.0.6 "CCc1ccc(cc1)OCC(=O)N2CCCCC2"                                                                  
# 
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 
A9E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(4-ethylphenoxy)-1-piperidin-1-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 
A9E "Create component" 2017-08-17 EBI  
A9E "Initial release"  2017-11-01 RCSB 
# 
