data_8U1
# 
_chem_comp.id                                    8U1 
_chem_comp.name                                  "N-[(4-methoxyphenyl)methyl]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                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-03-03 
_chem_comp.pdbx_modified_date                    2017-03-10 
_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                     8U1 
_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        5POS 
_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 
8U1 N1  N1  N 0 1 N N N -7.666 10.908 0.222  -2.292 -0.134 0.290  N1  8U1 1  
8U1 C4  C1  C 0 1 Y N N -8.393 13.088 -0.632 -0.038 0.297  -0.498 C4  8U1 2  
8U1 C5  C2  C 0 1 Y N N -9.035 13.546 -1.770 0.561  1.408  0.066  C5  8U1 3  
8U1 C6  C3  C 0 1 Y N N -8.682 14.765 -2.334 1.904  1.381  0.391  C6  8U1 4  
8U1 C7  C4  C 0 1 Y N N -7.694 15.528 -1.747 2.651  0.236  0.152  C7  8U1 5  
8U1 C8  C5  C 0 1 Y N N -7.056 15.084 -0.603 2.047  -0.878 -0.413 C8  8U1 6  
8U1 C10 C6  C 0 1 N N N -6.450 17.605 -1.678 4.678  -1.005 0.197  C10 8U1 7  
8U1 C1  C7  C 0 1 N N N -6.616 8.958  1.282  -4.449 -0.662 1.380  C1  8U1 8  
8U1 C2  C8  C 0 1 N N N -7.763 9.906  1.094  -3.636 -0.190 0.203  C2  8U1 9  
8U1 C3  C9  C 0 1 N N N -8.817 11.757 -0.059 -1.502 0.331  -0.853 C3  8U1 10 
8U1 C9  C10 C 0 1 Y N N -7.401 13.862 -0.042 0.706  -0.842 -0.743 C9  8U1 11 
8U1 O1  O1  O 0 1 N N N -7.372 16.734 -2.321 3.971  0.206  0.471  O1  8U1 12 
8U1 O2  O2  O 0 1 N N N -8.797 9.764  1.749  -4.191 0.141  -0.824 O2  8U1 13 
8U1 H1  H1  H 0 1 N N N -6.797 11.079 -0.243 -1.848 -0.398 1.111  H1  8U1 14 
8U1 H2  H2  H 0 1 N N N -9.815 12.952 -2.222 -0.021 2.299  0.252  H2  8U1 15 
8U1 H3  H3  H 0 1 N N N -9.178 15.114 -3.227 2.371  2.249  0.831  H3  8U1 16 
8U1 H4  H4  H 0 1 N N N -6.288 15.689 -0.145 2.626  -1.770 -0.600 H4  8U1 17 
8U1 H5  H5  H 0 1 N N N -6.320 18.514 -2.284 4.223  -1.825 0.754  H5  8U1 18 
8U1 H6  H6  H 0 1 N N N -6.836 17.878 -0.685 4.629  -1.220 -0.870 H6  8U1 19 
8U1 H7  H7  H 0 1 N N N -5.481 17.096 -1.568 5.719  -0.895 0.498  H7  8U1 20 
8U1 H8  H8  H 0 1 N N N -6.881 8.207  2.041  -4.707 0.191  2.009  H8  8U1 21 
8U1 H9  H9  H 0 1 N N N -6.397 8.454  0.329  -5.361 -1.140 1.024  H9  8U1 22 
8U1 H10 H10 H 0 1 N N N -5.729 9.517  1.614  -3.866 -1.377 1.961  H10 8U1 23 
8U1 H11 H11 H 0 1 N N N -9.371 11.930 0.876  -1.684 -0.320 -1.709 H11 8U1 24 
8U1 H12 H12 H 0 1 N N N -9.470 11.247 -0.783 -1.792 1.351  -1.104 H12 8U1 25 
8U1 H13 H13 H 0 1 N N N -6.900 13.514 0.850  0.237  -1.708 -1.187 H13 8U1 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 
8U1 C6  C5  DOUB Y N 1  
8U1 C6  C7  SING Y N 2  
8U1 O1  C7  SING N N 3  
8U1 O1  C10 SING N N 4  
8U1 C5  C4  SING Y N 5  
8U1 C7  C8  DOUB Y N 6  
8U1 C4  C3  SING N N 7  
8U1 C4  C9  DOUB Y N 8  
8U1 C8  C9  SING Y N 9  
8U1 C3  N1  SING N N 10 
8U1 N1  C2  SING N N 11 
8U1 C2  C1  SING N N 12 
8U1 C2  O2  DOUB N N 13 
8U1 N1  H1  SING N N 14 
8U1 C5  H2  SING N N 15 
8U1 C6  H3  SING N N 16 
8U1 C8  H4  SING N N 17 
8U1 C10 H5  SING N N 18 
8U1 C10 H6  SING N N 19 
8U1 C10 H7  SING N N 20 
8U1 C1  H8  SING N N 21 
8U1 C1  H9  SING N N 22 
8U1 C1  H10 SING N N 23 
8U1 C3  H11 SING N N 24 
8U1 C3  H12 SING N N 25 
8U1 C9  H13 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 
8U1 SMILES           ACDLabs              12.01 "N(C(C)=O)Cc1ccc(cc1)OC"                                                        
8U1 InChI            InChI                1.03  "InChI=1S/C10H13NO2/c1-8(12)11-7-9-3-5-10(13-2)6-4-9/h3-6H,7H2,1-2H3,(H,11,12)" 
8U1 InChIKey         InChI                1.03  VGCSNHYGZYURJQ-UHFFFAOYSA-N                                                     
8U1 SMILES_CANONICAL CACTVS               3.385 "COc1ccc(CNC(C)=O)cc1"                                                          
8U1 SMILES           CACTVS               3.385 "COc1ccc(CNC(C)=O)cc1"                                                          
8U1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)NCc1ccc(cc1)OC"                                                          
8U1 SMILES           "OpenEye OEToolkits" 2.0.6 "CC(=O)NCc1ccc(cc1)OC"                                                          
# 
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 
8U1 "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(4-methoxyphenyl)methyl]acetamide"     
8U1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(4-methoxyphenyl)methyl]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 
8U1 "Create component" 2017-03-03 RCSB 
8U1 "Initial release"  2017-03-15 RCSB 
# 
