data_GQE
# 
_chem_comp.id                                    GQE 
_chem_comp.name                                  "3-benzamido-4-methoxy-~{N}-oxidanyl-benzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H14 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-10-03 
_chem_comp.pdbx_modified_date                    2018-10-26 
_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                        286.283 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GQE 
_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        6HT8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
GQE O15 O1  O 0 1 N N N 45.150 37.590 86.722 0.978  -1.404 -0.606 O15 GQE 1  
GQE C14 C1  C 0 1 N N N 44.322 37.109 87.481 1.644  -0.514 -0.115 C14 GQE 2  
GQE C16 C2  C 0 1 Y N N 43.983 37.849 88.737 3.114  -0.647 -0.038 C16 GQE 3  
GQE C21 C3  C 0 1 Y N N 44.886 38.812 89.184 3.741  -1.793 -0.529 C21 GQE 4  
GQE C20 C4  C 0 1 Y N N 44.650 39.486 90.372 5.113  -1.911 -0.454 C20 GQE 5  
GQE C19 C5  C 0 1 Y N N 43.530 39.173 91.131 5.868  -0.896 0.106  C19 GQE 6  
GQE C18 C6  C 0 1 Y N N 42.651 38.189 90.708 5.253  0.243  0.595  C18 GQE 7  
GQE C17 C7  C 0 1 Y N N 42.874 37.520 89.515 3.882  0.376  0.521  C17 GQE 8  
GQE N13 N1  N 0 1 N N N 43.763 35.813 87.218 1.042  0.597  0.356  N13 GQE 9  
GQE C12 C8  C 0 1 Y N N 44.207 35.061 86.082 -0.339 0.767  0.193  C12 GQE 10 
GQE C03 C9  C 0 1 Y N N 43.815 35.229 84.769 -0.863 2.041  -0.029 C03 GQE 11 
GQE O02 O2  O 0 1 N N N 42.892 36.182 84.412 -0.035 3.116  -0.082 O02 GQE 12 
GQE C01 C10 C 0 1 N N N 42.382 36.115 83.129 -0.639 4.390  -0.312 C01 GQE 13 
GQE C11 C11 C 0 1 Y N N 45.163 34.085 86.397 -1.182 -0.327 0.247  C11 GQE 14 
GQE C06 C12 C 0 1 Y N N 45.727 33.254 85.435 -2.559 -0.153 0.083  C06 GQE 15 
GQE C05 C13 C 0 1 Y N N 45.313 33.427 84.117 -3.077 1.126  -0.133 C05 GQE 16 
GQE C04 C14 C 0 1 Y N N 44.368 34.405 83.796 -2.231 2.212  -0.196 C04 GQE 17 
GQE C07 C15 C 0 1 N N N 46.739 32.209 85.838 -3.464 -1.318 0.139  C07 GQE 18 
GQE O08 O3  O 0 1 N N N 47.303 32.270 86.925 -3.011 -2.431 0.327  O08 GQE 19 
GQE N09 N2  N 0 1 N N N 47.064 31.090 84.999 -4.791 -1.148 -0.018 N09 GQE 20 
GQE O10 O4  O 0 1 N N N 47.934 30.198 85.399 -5.659 -2.265 0.035  O10 GQE 21 
GQE H1  H1  H 0 1 N N N 45.770 39.033 88.604 3.152  -2.587 -0.966 H1  GQE 22 
GQE H2  H2  H 0 1 N N N 45.335 40.252 90.706 5.600  -2.797 -0.834 H2  GQE 23 
GQE H3  H3  H 0 1 N N N 43.343 39.699 92.055 6.942  -0.993 0.163  H3  GQE 24 
GQE H4  H4  H 0 1 N N N 41.789 37.942 91.310 5.848  1.032  1.031  H4  GQE 25 
GQE H5  H5  H 0 1 N N N 42.192 36.748 89.190 3.404  1.267  0.899  H5  GQE 26 
GQE H6  H6  H 0 1 N N N 43.065 35.436 87.827 1.565  1.278  0.806  H6  GQE 27 
GQE H7  H7  H 0 1 N N N 41.660 36.931 82.978 0.133  5.160  -0.331 H7  GQE 28 
GQE H8  H8  H 0 1 N N N 43.202 36.213 82.403 -1.162 4.377  -1.268 H8  GQE 29 
GQE H9  H9  H 0 1 N N N 41.878 35.148 82.985 -1.348 4.606  0.488  H9  GQE 30 
GQE H10 H10 H 0 1 N N N 45.473 33.974 87.426 -0.778 -1.315 0.414  H10 GQE 31 
GQE H11 H11 H 0 1 N N N 45.725 32.802 83.338 -4.141 1.263  -0.259 H11 GQE 32 
GQE H12 H12 H 0 1 N N N 44.060 34.523 82.768 -2.634 3.200  -0.363 H12 GQE 33 
GQE H13 H13 H 0 1 N N N 46.624 30.992 84.106 -5.152 -0.260 -0.168 H13 GQE 34 
GQE H14 H14 H 0 1 N N N 48.254 30.432 86.262 -6.593 -2.045 -0.088 H14 GQE 35 
# 
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 
GQE C01 O02 SING N N 1  
GQE C04 C05 DOUB Y N 2  
GQE C04 C03 SING Y N 3  
GQE C05 C06 SING Y N 4  
GQE O02 C03 SING N N 5  
GQE C03 C12 DOUB Y N 6  
GQE N09 O10 SING N N 7  
GQE N09 C07 SING N N 8  
GQE C06 C07 SING N N 9  
GQE C06 C11 DOUB Y N 10 
GQE C07 O08 DOUB N N 11 
GQE C12 C11 SING Y N 12 
GQE C12 N13 SING N N 13 
GQE O15 C14 DOUB N N 14 
GQE N13 C14 SING N N 15 
GQE C14 C16 SING N N 16 
GQE C16 C21 DOUB Y N 17 
GQE C16 C17 SING Y N 18 
GQE C21 C20 SING Y N 19 
GQE C17 C18 DOUB Y N 20 
GQE C20 C19 DOUB Y N 21 
GQE C18 C19 SING Y N 22 
GQE C21 H1  SING N N 23 
GQE C20 H2  SING N N 24 
GQE C19 H3  SING N N 25 
GQE C18 H4  SING N N 26 
GQE C17 H5  SING N N 27 
GQE N13 H6  SING N N 28 
GQE C01 H7  SING N N 29 
GQE C01 H8  SING N N 30 
GQE C01 H9  SING N N 31 
GQE C11 H10 SING N N 32 
GQE C05 H11 SING N N 33 
GQE C04 H12 SING N N 34 
GQE N09 H13 SING N N 35 
GQE O10 H14 SING N N 36 
# 
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 
GQE InChI            InChI                1.03  "InChI=1S/C15H14N2O4/c1-21-13-8-7-11(15(19)17-20)9-12(13)16-14(18)10-5-3-2-4-6-10/h2-9,20H,1H3,(H,16,18)(H,17,19)" 
GQE InChIKey         InChI                1.03  XJRKOVTYPFIMNR-UHFFFAOYSA-N                                                                                        
GQE SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1NC(=O)c2ccccc2)C(=O)NO"                                                                                
GQE SMILES           CACTVS               3.385 "COc1ccc(cc1NC(=O)c2ccccc2)C(=O)NO"                                                                                
GQE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1NC(=O)c2ccccc2)C(=O)NO"                                                                                
GQE SMILES           "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1NC(=O)c2ccccc2)C(=O)NO"                                                                                
# 
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 
GQE "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-benzamido-4-methoxy-~{N}-oxidanyl-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 
GQE "Create component" 2018-10-03 EBI  
GQE "Initial release"  2018-10-31 RCSB 
# 
