data_O8U
# 
_chem_comp.id                                    O8U 
_chem_comp.name                                  4-methoxyaniline 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H9 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-01-27 
_chem_comp.pdbx_modified_date                    2023-04-07 
_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                        123.152 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     O8U 
_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        8I2C 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
O8U N  N1 N 0 1 N N N 7.280  -0.760 9.039 3.175  -0.339 0.003  N  O8U 1  
O8U C4 C1 C 0 1 Y N N 8.532  -0.218 8.977 1.793  -0.119 0.002  C4 O8U 2  
O8U C3 C2 C 0 1 Y N N 9.656  -1.023 8.754 1.295  1.177  -0.001 C3 O8U 3  
O8U C2 C3 C 0 1 Y N N 10.934 -0.494 8.836 -0.069 1.393  -0.002 C2 O8U 4  
O8U C5 C4 C 0 1 Y N N 8.727  1.146  9.211 0.918  -1.198 -0.002 C5 O8U 5  
O8U C6 C5 C 0 1 Y N N 10.001 1.678  9.283 -0.446 -0.980 -0.003 C6 O8U 6  
O8U C1 C6 C 0 1 Y N N 11.106 0.853  9.136 -0.942 0.315  0.001  C1 O8U 7  
O8U O  O1 O 0 1 N N N 12.250 1.544  9.451 -2.285 0.528  0.000  O  O8U 8  
O8U C  C7 C 0 1 N N N 13.437 1.279  8.714 -3.125 -0.627 0.003  C  O8U 9  
O8U H1 H1 H 0 1 N N N 6.610  -0.036 9.204 3.522  -1.245 0.001  H1 O8U 10 
O8U H2 H2 H 0 1 N N N 7.071  -1.216 8.174 3.786  0.415  0.001  H2 O8U 11 
O8U H3 H3 H 0 1 N N N 9.525  -2.068 8.515 1.975  2.016  -0.002 H3 O8U 12 
O8U H4 H4 H 0 1 N N N 11.794 -1.126 8.668 -0.456 2.401  -0.004 H4 O8U 13 
O8U H5 H5 H 0 1 N N N 7.871  1.793  9.337 1.304  -2.207 -0.005 H5 O8U 14 
O8U H6 H6 H 0 1 N N N 10.136 2.736  9.454 -1.126 -1.819 -0.006 H6 O8U 15 
O8U H7 H7 H 0 1 N N N 14.253 1.913  9.092 -2.924 -1.225 -0.886 H7 O8U 16 
O8U H8 H8 H 0 1 N N N 13.712 0.220  8.830 -2.923 -1.222 0.894  H8 O8U 17 
O8U H9 H9 H 0 1 N N N 13.265 1.499  7.650 -4.170 -0.317 0.002  H9 O8U 18 
# 
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 
O8U C  O  SING N N 1  
O8U C3 C2 DOUB Y N 2  
O8U C3 C4 SING Y N 3  
O8U C2 C1 SING Y N 4  
O8U C4 N  SING N N 5  
O8U C4 C5 DOUB Y N 6  
O8U C1 C6 DOUB Y N 7  
O8U C1 O  SING N N 8  
O8U C5 C6 SING Y N 9  
O8U N  H1 SING N N 10 
O8U N  H2 SING N N 11 
O8U C3 H3 SING N N 12 
O8U C2 H4 SING N N 13 
O8U C5 H5 SING N N 14 
O8U C6 H6 SING N N 15 
O8U C  H7 SING N N 16 
O8U C  H8 SING N N 17 
O8U C  H9 SING N N 18 
# 
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 
O8U InChI            InChI                1.06  "InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3" 
O8U InChIKey         InChI                1.06  BHAAPTBBJKJZER-UHFFFAOYSA-N                          
O8U SMILES_CANONICAL CACTVS               3.385 "COc1ccc(N)cc1"                                      
O8U SMILES           CACTVS               3.385 "COc1ccc(N)cc1"                                      
O8U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)N"                                      
O8U SMILES           "OpenEye OEToolkits" 2.0.7 "COc1ccc(cc1)N"                                      
# 
_pdbx_chem_comp_identifier.comp_id           O8U 
_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        4-methoxyaniline 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
O8U "Create component" 2023-01-27 PDBJ 
O8U "Initial release"  2023-04-12 RCSB 
# 
