data_N4E
# 
_chem_comp.id                                    N4E 
_chem_comp.name                                  N-(4-ethoxyphenyl)acetamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H13 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         phenacetin 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-09-04 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        179.216 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     N4E 
_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        3EBS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
N4E O    O    O 0 1 N N N -31.217 -0.211 -47.824 3.052  -1.185 -0.541 O    N4E 1  
N4E C    C    C 0 1 N N N -30.525 -1.207 -47.815 3.376  -0.085 -0.145 C    N4E 2  
N4E CM   CM   C 0 1 N N N -29.045 -1.146 -47.646 4.824  0.330  -0.174 CM   N4E 3  
N4E N    N    N 0 1 N N N -30.997 -2.439 -47.970 2.439  0.768  0.316  N    N4E 4  
N4E C1   C1   C 0 1 Y N N -32.298 -2.778 -48.155 1.083  0.422  0.248  C1   N4E 5  
N4E C6   C6   C 0 1 Y N N -32.587 -4.128 -48.293 0.693  -0.899 0.424  C6   N4E 6  
N4E C5   C5   C 0 1 Y N N -33.899 -4.535 -48.490 -0.643 -1.239 0.357  C5   N4E 7  
N4E C4   C4   C 0 1 Y N N -34.930 -3.599 -48.545 -1.597 -0.261 0.114  C4   N4E 8  
N4E C3   C3   C 0 1 Y N N -34.640 -2.242 -48.400 -1.208 1.059  -0.062 C3   N4E 9  
N4E C2   C2   C 0 1 Y N N -33.323 -1.835 -48.211 0.128  1.401  0.011  C2   N4E 10 
N4E O4   O4   O 0 1 N N N -36.224 -4.024 -48.743 -2.913 -0.596 0.048  O4   N4E 11 
N4E C12  C12  C 0 1 N N N -36.676 -4.348 -50.055 -3.840 0.461  -0.205 C12  N4E 12 
N4E C13  C13  C 0 1 N N N -36.804 -3.084 -50.882 -5.261 -0.104 -0.244 C13  N4E 13 
N4E HM   HM   H 0 1 N N N -28.563 -1.131 -48.635 5.427  -0.482 -0.580 HM   N4E 14 
N4E HMA  HMA  H 0 1 N N N -28.777 -0.234 -47.093 4.936  1.214  -0.802 HMA  N4E 15 
N4E HMB  HMB  H 0 1 N N N -28.704 -2.029 -47.085 5.157  0.559  0.838  HMB  N4E 16 
N4E HN   HN   H 0 1 N N N -30.332 -3.186 -47.948 2.704  1.620  0.694  HN   N4E 17 
N4E H6   H6   H 0 1 N N N -31.794 -4.859 -48.247 1.435  -1.660 0.613  H6   N4E 18 
N4E H5   H5   H 0 1 N N N -34.123 -5.586 -48.602 -0.947 -2.266 0.494  H5   N4E 19 
N4E H3   H3   H 0 1 N N N -35.434 -1.511 -48.434 -1.951 1.820  -0.251 H3   N4E 20 
N4E H2   H2   H 0 1 N N N -33.094 -0.785 -48.107 0.430  2.430  -0.122 H2   N4E 21 
N4E H12  H12  H 0 1 N N N -35.952 -5.025 -50.533 -3.767 1.206  0.587  H12  N4E 22 
N4E H12A H12A H 0 0 N N N -37.658 -4.840 -49.989 -3.608 0.927  -1.163 H12A N4E 23 
N4E H13  H13  H 0 1 N N N -36.835 -2.210 -50.215 -5.968 0.702  -0.437 H13  N4E 24 
N4E H13A H13A H 0 0 N N N -35.940 -2.999 -51.557 -5.334 -0.849 -1.036 H13A N4E 25 
N4E H13B H13B H 0 0 N N N -37.730 -3.126 -51.474 -5.493 -0.569 0.714  H13B N4E 26 
# 
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 
N4E O   C    DOUB N N 1  
N4E C   CM   SING N N 2  
N4E C   N    SING N N 3  
N4E N   C1   SING N N 4  
N4E C1  C6   DOUB N N 5  
N4E C1  C2   SING N N 6  
N4E C6  C5   SING N N 7  
N4E C5  C4   DOUB N N 8  
N4E C4  C3   SING Y N 9  
N4E C4  O4   SING Y N 10 
N4E C3  C2   DOUB Y N 11 
N4E O4  C12  SING N N 12 
N4E C12 C13  SING Y N 13 
N4E CM  HM   SING N N 14 
N4E CM  HMA  SING Y N 15 
N4E CM  HMB  SING N N 16 
N4E N   HN   SING Y N 17 
N4E C6  H6   SING N N 18 
N4E C5  H5   SING N N 19 
N4E C3  H3   SING N N 20 
N4E C2  H2   SING N N 21 
N4E C12 H12  SING N N 22 
N4E C12 H12A SING N N 23 
N4E C13 H13  SING N N 24 
N4E C13 H13A SING N N 25 
N4E C13 H13B SING N N 26 
# 
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 
N4E SMILES           ACDLabs              10.04 O=C(Nc1ccc(OCC)cc1)C                                                                 
N4E InChI            InChI                1.02b InChI=1/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)/f/h11H 
N4E InChIKey         InChI                1.02b CPJSUEIXXCENMM-WXRBYKJCCO                                                            
N4E SMILES_CANONICAL CACTVS               3.341 CCOc1ccc(NC(C)=O)cc1                                                                 
N4E SMILES           CACTVS               3.341 CCOc1ccc(NC(C)=O)cc1                                                                 
N4E SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCOc1ccc(cc1)NC(=O)C                                                                 
N4E SMILES           "OpenEye OEToolkits" 1.5.0 CCOc1ccc(cc1)NC(=O)C                                                                 
# 
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 
N4E "SYSTEMATIC NAME" ACDLabs              10.04 N-(4-ethoxyphenyl)acetamide  
N4E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-(4-ethoxyphenyl)ethanamide 
# 
