data_E9I
# 
_chem_comp.id                                    E9I 
_chem_comp.name                                  "2-(3,4-dimethoxyphenyl)ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H13 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-01-04 
_chem_comp.pdbx_modified_date                    2022-12-23 
_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                        195.215 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     E9I 
_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        7QLQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
E9I N1  N1  N 0 1 N N N -11.507 -13.023 16.116 4.514  0.122  -0.206 N1  E9I 1  
E9I C7  C1  C 0 1 Y N N -16.219 -15.100 17.591 -1.050 1.609  0.250  C7  E9I 2  
E9I C8  C2  C 0 1 N N N -12.097 -14.172 16.408 3.170  0.202  -0.268 C8  E9I 3  
E9I C9  C3  C 0 1 N N N -17.157 -11.856 20.403 -1.235 -3.159 -0.031 C9  E9I 4  
E9I O1  O1  O 0 1 N N N -16.581 -11.825 19.099 -1.921 -1.910 -0.132 O1  E9I 5  
E9I C1  C4  C 0 1 Y N N -14.003 -14.246 18.038 0.890  0.263  0.656  C1  E9I 6  
E9I C5  C5  C 0 1 Y N N -14.844 -15.236 17.545 0.291  1.506  0.570  C5  E9I 7  
E9I C6  C6  C 0 1 Y N N -16.779 -13.961 18.143 -1.797 0.466  0.015  C6  E9I 8  
E9I C4  C7  C 0 1 Y N N -15.943 -12.951 18.655 -1.192 -0.785 0.097  C4  E9I 9  
E9I C3  C8  C 0 1 Y N N -14.567 -13.109 18.612 0.153  -0.882 0.412  C3  E9I 10 
E9I O3  O2  O 0 1 N N N -12.312 -15.052 15.568 2.618  0.311  -1.342 O3  E9I 11 
E9I C2  C9  C 0 1 N N N -12.503 -14.365 17.891 2.354  0.156  0.998  C2  E9I 12 
E9I O2  O3  O 0 1 N N N -18.121 -13.719 18.223 -3.117 0.566  -0.294 O2  E9I 13 
E9I C10 C10 C 0 1 N N N -18.948 -14.755 18.748 -3.671 1.882  -0.360 C10 E9I 14 
E9I H12 H1  H 0 1 N N N -11.213 -12.836 15.179 4.956  0.035  0.653  H12 E9I 15 
E9I H13 H2  H 0 1 N N N -11.356 -12.342 16.833 5.040  0.148  -1.021 H13 E9I 16 
E9I H5  H3  H 0 1 N N N -16.854 -15.880 17.198 -1.517 2.581  0.187  H5  E9I 17 
E9I H8  H4  H 0 1 N N N -17.631 -10.887 20.618 -1.930 -3.974 -0.236 H8  E9I 18 
E9I H6  H5  H 0 1 N N N -17.914 -12.653 20.450 -0.420 -3.186 -0.754 H6  E9I 19 
E9I H7  H6  H 0 1 N N N -16.371 -12.053 21.147 -0.831 -3.272 0.976  H7  E9I 20 
E9I H4  H7  H 0 1 N N N -14.415 -16.130 17.117 0.872  2.398  0.752  H4  E9I 21 
E9I H3  H8  H 0 1 N N N -13.927 -12.345 19.027 0.624  -1.851 0.480  H3  E9I 22 
E9I H2  H9  H 0 1 N N N -12.182 -15.361 18.230 2.538  -0.786 1.515  H2  E9I 23 
E9I H1  H10 H 0 1 N N N -12.015 -13.594 18.505 2.637  0.987  1.644  H1  E9I 24 
E9I H11 H11 H 0 1 N N N -19.996 -14.421 18.752 -3.558 2.372  0.607  H11 E9I 25 
E9I H9  H12 H 0 1 N N N -18.852 -15.654 18.121 -3.147 2.458  -1.123 H9  E9I 26 
E9I H10 H13 H 0 1 N N N -18.634 -14.990 19.776 -4.728 1.819  -0.615 H10 E9I 27 
# 
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 
E9I O3  C8  DOUB N N 1  
E9I N1  C8  SING N N 2  
E9I C8  C2  SING N N 3  
E9I C5  C7  DOUB Y N 4  
E9I C5  C1  SING Y N 5  
E9I C7  C6  SING Y N 6  
E9I C2  C1  SING N N 7  
E9I C1  C3  DOUB Y N 8  
E9I C6  O2  SING N N 9  
E9I C6  C4  DOUB Y N 10 
E9I O2  C10 SING N N 11 
E9I C3  C4  SING Y N 12 
E9I C4  O1  SING N N 13 
E9I O1  C9  SING N N 14 
E9I N1  H12 SING N N 15 
E9I N1  H13 SING N N 16 
E9I C7  H5  SING N N 17 
E9I C9  H8  SING N N 18 
E9I C9  H6  SING N N 19 
E9I C9  H7  SING N N 20 
E9I C5  H4  SING N N 21 
E9I C3  H3  SING N N 22 
E9I C2  H2  SING N N 23 
E9I C2  H1  SING N N 24 
E9I C10 H11 SING N N 25 
E9I C10 H9  SING N N 26 
E9I C10 H10 SING N N 27 
# 
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 
E9I InChI            InChI                1.06  "InChI=1S/C10H13NO3/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H2,11,12)" 
E9I InChIKey         InChI                1.06  CUWOZWFDSYIYHL-UHFFFAOYSA-N                                                         
E9I SMILES_CANONICAL CACTVS               3.385 "COc1ccc(CC(N)=O)cc1OC"                                                             
E9I SMILES           CACTVS               3.385 "COc1ccc(CC(N)=O)cc1OC"                                                             
E9I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1OC)CC(=O)N"                                                             
E9I SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1OC)CC(=O)N"                                                             
# 
_pdbx_chem_comp_identifier.comp_id           E9I 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "2-(3,4-dimethoxyphenyl)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 
E9I "Create component"  2022-01-04 PDBE 
E9I "Modify descriptor" 2022-08-22 RCSB 
E9I "Initial release"   2022-12-28 RCSB 
# 
