data_8BE
# 
_chem_comp.id                                    8BE 
_chem_comp.name                                  "4-[(3-bromophenyl)methoxy]-2-methoxy-benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H14 Br N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-10-07 
_chem_comp.pdbx_modified_date                    2022-08-22 
_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                        336.181 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8BE 
_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        7PWP 
_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 
8BE C4  C1  C  0 1 Y N N 13.757 14.827 9.525  1.756  0.242  0.238  C4  8BE 1  
8BE C14 C2  C  0 1 Y N N 16.165 15.352 10.778 4.451  0.328  -0.421 C14 8BE 2  
8BE C5  C3  C  0 1 N N N 11.389 15.221 9.498  -0.373 1.288  0.100  C5  8BE 3  
8BE C6  C4  C  0 1 Y N N 10.291 15.103 8.484  -1.794 1.079  0.553  C6  8BE 4  
8BE C11 C5  C  0 1 Y N N 10.568 15.373 7.158  -2.677 0.373  -0.243 C11 8BE 5  
8BE C7  C6  C  0 1 Y N N 9.023  14.674 8.835  -2.214 1.588  1.768  C7  8BE 6  
8BE C8  C7  C  0 1 Y N N 8.047  14.566 7.867  -3.518 1.396  2.184  C8  8BE 7  
8BE C9  C8  C  0 1 Y N N 8.328  14.847 6.539  -4.403 0.695  1.387  C9  8BE 8  
8BE C10 C9  C  0 1 Y N N 9.601  15.252 6.200  -3.980 0.176  0.176  C10 8BE 9  
8BE C12 C10 C  0 1 Y N N 14.941 14.611 8.838  2.257  1.304  -0.509 C12 8BE 10 
8BE C13 C11 C  0 1 Y N N 16.127 14.878 9.466  3.592  1.350  -0.838 C13 8BE 11 
8BE N1  N1  N  0 1 N N N 17.600 16.027 12.589 6.365  1.403  -1.494 N1  8BE 12 
8BE C3  C12 C  0 1 Y N N 13.756 15.291 10.834 2.599  -0.777 0.657  C3  8BE 13 
8BE C1  C13 C  0 1 N N N 13.824 15.961 13.571 4.183  -2.793 1.505  C1  8BE 14 
8BE O1  O1  O  0 1 N N N 15.005 16.009 12.765 4.769  -1.737 0.741  O1  8BE 15 
8BE C2  C14 C  0 1 Y N N 14.953 15.565 11.467 3.944  -0.741 0.333  C2  8BE 16 
8BE O2  O2  O  0 1 N N N 12.558 14.574 8.935  0.439  0.207  0.563  O2  8BE 17 
8BE BR1 BR1 BR 0 0 N N N 10.045 15.654 4.381  -5.190 -0.784 -0.915 BR1 8BE 18 
8BE C15 C15 C  0 1 N N N 17.503 15.632 11.323 5.881  0.375  -0.770 C15 8BE 19 
8BE O3  O3  O  0 1 N N N 18.482 15.546 10.556 6.625  -0.515 -0.405 O3  8BE 20 
8BE H1  H1  H  0 1 N N N 11.604 16.281 9.700  -0.340 1.326  -0.989 H1  8BE 21 
8BE H2  H2  H  0 1 N N N 11.095 14.722 10.433 0.004  2.226  0.507  H2  8BE 22 
8BE H3  H3  H  0 1 N N N 11.563 15.684 6.874  -2.348 -0.025 -1.191 H3  8BE 23 
8BE H4  H4  H  0 1 N N N 8.799  14.425 9.862  -1.524 2.136  2.391  H4  8BE 24 
8BE H5  H5  H  0 1 N N N 7.050  14.258 8.147  -3.846 1.794  3.134  H5  8BE 25 
8BE H6  H6  H  0 1 N N N 7.563  14.750 5.783  -5.422 0.544  1.713  H6  8BE 26 
8BE H7  H7  H  0 1 N N N 14.928 14.238 7.824  1.596  2.094  -0.833 H7  8BE 27 
8BE H8  H8  H  0 1 N N N 17.054 14.718 8.935  3.977  2.176  -1.418 H8  8BE 28 
8BE H9  H9  H  0 1 N N N 18.492 16.273 12.969 5.771  2.113  -1.785 H9  8BE 29 
8BE H10 H10 H  0 1 N N N 16.781 16.078 13.161 7.306  1.434  -1.724 H10 8BE 30 
8BE H11 H11 H  0 1 N N N 12.822 15.437 11.356 2.205  -1.599 1.237  H11 8BE 31 
8BE H12 H12 H  0 1 N N N 14.048 16.353 14.574 3.406  -3.280 0.915  H12 8BE 32 
8BE H13 H13 H  0 1 N N N 13.037 16.573 13.105 4.950  -3.522 1.766  H13 8BE 33 
8BE H14 H14 H  0 1 N N N 13.478 14.920 13.653 3.745  -2.384 2.415  H14 8BE 34 
# 
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 
8BE BR1 C10 SING N N 1  
8BE C10 C9  DOUB Y N 2  
8BE C10 C11 SING Y N 3  
8BE C9  C8  SING Y N 4  
8BE C11 C6  DOUB Y N 5  
8BE C8  C7  DOUB Y N 6  
8BE C6  C7  SING Y N 7  
8BE C6  C5  SING N N 8  
8BE C12 C13 DOUB Y N 9  
8BE C12 C4  SING Y N 10 
8BE O2  C5  SING N N 11 
8BE O2  C4  SING N N 12 
8BE C13 C14 SING Y N 13 
8BE C4  C3  DOUB Y N 14 
8BE O3  C15 DOUB N N 15 
8BE C14 C15 SING N N 16 
8BE C14 C2  DOUB Y N 17 
8BE C3  C2  SING Y N 18 
8BE C15 N1  SING N N 19 
8BE C2  O1  SING N N 20 
8BE O1  C1  SING N N 21 
8BE C5  H1  SING N N 22 
8BE C5  H2  SING N N 23 
8BE C11 H3  SING N N 24 
8BE C7  H4  SING N N 25 
8BE C8  H5  SING N N 26 
8BE C9  H6  SING N N 27 
8BE C12 H7  SING N N 28 
8BE C13 H8  SING N N 29 
8BE N1  H9  SING N N 30 
8BE N1  H10 SING N N 31 
8BE C3  H11 SING N N 32 
8BE C1  H12 SING N N 33 
8BE C1  H13 SING N N 34 
8BE C1  H14 SING N N 35 
# 
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 
8BE InChI            InChI                1.06  "InChI=1S/C15H14BrNO3/c1-19-14-8-12(5-6-13(14)15(17)18)20-9-10-3-2-4-11(16)7-10/h2-8H,9H2,1H3,(H2,17,18)" 
8BE InChIKey         InChI                1.06  XLCVIUNLASFRSY-UHFFFAOYSA-N                                                                               
8BE SMILES_CANONICAL CACTVS               3.385 "COc1cc(OCc2cccc(Br)c2)ccc1C(N)=O"                                                                        
8BE SMILES           CACTVS               3.385 "COc1cc(OCc2cccc(Br)c2)ccc1C(N)=O"                                                                        
8BE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(ccc1C(=O)N)OCc2cccc(c2)Br"                                                                        
8BE SMILES           "OpenEye OEToolkits" 2.0.7 "COc1cc(ccc1C(=O)N)OCc2cccc(c2)Br"                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           8BE 
_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-[(3-bromophenyl)methoxy]-2-methoxy-benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
8BE "Create component"  2021-10-07 PDBE 
8BE "Initial release"   2022-05-11 RCSB 
8BE "Modify descriptor" 2022-08-22 RCSB 
# 
