data_GQN
# 
_chem_comp.id                                    GQN 
_chem_comp.name                                  "4-methoxy-~{N}-oxidanyl-3-[(4-phenylphenyl)carbonylamino]benzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H18 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-10-04 
_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                        362.379 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GQN 
_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        6HTH 
_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 
GQN C17 C1  C 0 1 Y N N 42.722 37.765 88.997 -1.980 0.813  -0.408 C17 GQN 1  
GQN C16 C2  C 0 1 Y N N 43.898 37.484 88.300 -1.299 -0.290 0.113  C16 GQN 2  
GQN C14 C3  C 0 1 N N N 43.949 36.715 87.004 0.177  -0.289 0.166  C14 GQN 3  
GQN C12 C4  C 0 1 Y N N 43.870 34.748 85.753 2.261  0.818  -0.151 C12 GQN 4  
GQN C11 C5  C 0 1 Y N N 44.833 33.776 86.034 3.001  -0.346 -0.252 C11 GQN 5  
GQN O15 O1  O 0 1 N N N 44.572 37.273 86.115 0.770  -1.249 0.620  O15 GQN 6  
GQN N13 N1  N 0 1 N N N 43.395 35.503 86.793 0.867  0.776  -0.287 N13 GQN 7  
GQN C06 C6  C 0 1 Y N N 45.390 32.998 85.016 4.391  -0.300 -0.115 C06 GQN 8  
GQN C07 C7  C 0 1 N N N 46.383 31.913 85.338 5.186  -1.539 -0.222 C07 GQN 9  
GQN N09 N2  N 0 1 N N N 46.275 30.795 84.605 6.526  -1.493 -0.090 N09 GQN 10 
GQN O10 O2  O 0 1 N N N 47.098 29.672 84.701 7.289  -2.682 -0.193 O10 GQN 11 
GQN O08 O3  O 0 1 N N N 47.194 32.037 86.250 4.631  -2.601 -0.430 O08 GQN 12 
GQN C05 C8  C 0 1 Y N N 44.967 33.170 83.704 5.026  0.921  0.123  C05 GQN 13 
GQN C04 C9  C 0 1 Y N N 44.014 34.136 83.410 4.284  2.078  0.223  C04 GQN 14 
GQN C03 C10 C 0 1 Y N N 43.468 34.929 84.415 2.902  2.033  0.093  C03 GQN 15 
GQN O02 O4  O 0 1 N N N 42.527 35.861 84.034 2.175  3.175  0.192  O02 GQN 16 
GQN C01 C11 C 0 1 N N N 41.129 35.650 84.312 2.897  4.385  0.431  C01 GQN 17 
GQN C27 C12 C 0 1 Y N N 45.105 37.967 88.790 -2.015 -1.394 0.583  C27 GQN 18 
GQN C26 C13 C 0 1 Y N N 45.156 38.705 89.966 -3.390 -1.393 0.533  C26 GQN 19 
GQN C19 C14 C 0 1 Y N N 43.994 38.984 90.678 -4.070 -0.291 0.013  C19 GQN 20 
GQN C18 C15 C 0 1 Y N N 42.774 38.505 90.188 -3.356 0.811  -0.457 C18 GQN 21 
GQN C20 C16 C 0 1 Y N N 44.106 39.785 91.946 -5.551 -0.292 -0.041 C20 GQN 22 
GQN C25 C17 C 0 1 Y N N 42.972 40.102 92.709 -6.268 -1.390 0.433  C25 GQN 23 
GQN C24 C18 C 0 1 Y N N 43.116 40.846 93.879 -7.647 -1.385 0.380  C24 GQN 24 
GQN C23 C19 C 0 1 Y N N 44.390 41.266 94.277 -8.318 -0.294 -0.141 C23 GQN 25 
GQN C22 C20 C 0 1 Y N N 45.531 40.959 93.529 -7.612 0.798  -0.613 C22 GQN 26 
GQN C21 C21 C 0 1 Y N N 45.381 40.217 92.359 -6.233 0.807  -0.560 C21 GQN 27 
GQN H1  H1  H 0 1 N N N 41.773 37.413 88.620 -1.428 1.669  -0.768 H1  GQN 28 
GQN H2  H2  H 0 1 N N N 45.152 33.623 87.054 2.506  -1.288 -0.435 H2  GQN 29 
GQN H3  H3  H 0 1 N N N 42.659 35.165 87.379 0.399  1.514  -0.709 H3  GQN 30 
GQN H4  H4  H 0 1 N N N 45.539 30.763 83.929 6.968  -0.646 0.076  H4  GQN 31 
GQN H5  H5  H 0 1 N N N 47.736 29.804 85.393 8.240  -2.549 -0.084 H5  GQN 32 
GQN H6  H6  H 0 1 N N N 45.377 32.555 82.917 6.100  0.959  0.229  H6  GQN 33 
GQN H7  H7  H 0 1 N N N 43.692 34.274 82.388 4.777  3.020  0.408  H7  GQN 34 
GQN H8  H8  H 0 1 N N N 40.546 36.502 83.931 2.199  5.220  0.488  H8  GQN 35 
GQN H9  H9  H 0 1 N N N 40.793 34.726 83.819 3.443  4.303  1.370  H9  GQN 36 
GQN H10 H10 H 0 1 N N N 40.981 35.561 85.398 3.601  4.556  -0.384 H10 GQN 37 
GQN H11 H11 H 0 1 N N N 46.017 37.766 88.248 -1.489 -2.247 0.985  H11 GQN 38 
GQN H12 H12 H 0 1 N N N 46.107 39.065 90.331 -3.944 -2.247 0.896  H12 GQN 39 
GQN H13 H13 H 0 1 N N N 41.863 38.707 90.732 -3.883 1.666  -0.855 H13 GQN 40 
GQN H14 H14 H 0 1 N N N 41.994 39.772 92.392 -5.745 -2.243 0.840  H14 GQN 41 
GQN H15 H15 H 0 1 N N N 42.250 41.097 94.474 -8.203 -2.235 0.747  H15 GQN 42 
GQN H16 H16 H 0 1 N N N 44.495 41.842 95.185 -9.398 -0.295 -0.181 H16 GQN 43 
GQN H17 H17 H 0 1 N N N 46.507 41.290 93.851 -8.142 1.648  -1.019 H17 GQN 44 
GQN H18 H18 H 0 1 N N N 46.249 39.972 91.765 -5.683 1.663  -0.924 H18 GQN 45 
# 
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 
GQN C04 C05 DOUB Y N 1  
GQN C04 C03 SING Y N 2  
GQN C05 C06 SING Y N 3  
GQN O02 C01 SING N N 4  
GQN O02 C03 SING N N 5  
GQN C03 C12 DOUB Y N 6  
GQN N09 O10 SING N N 7  
GQN N09 C07 SING N N 8  
GQN C06 C07 SING N N 9  
GQN C06 C11 DOUB Y N 10 
GQN C07 O08 DOUB N N 11 
GQN C12 C11 SING Y N 12 
GQN C12 N13 SING N N 13 
GQN O15 C14 DOUB N N 14 
GQN N13 C14 SING N N 15 
GQN C14 C16 SING N N 16 
GQN C16 C27 DOUB Y N 17 
GQN C16 C17 SING Y N 18 
GQN C27 C26 SING Y N 19 
GQN C17 C18 DOUB Y N 20 
GQN C26 C19 DOUB Y N 21 
GQN C18 C19 SING Y N 22 
GQN C19 C20 SING N N 23 
GQN C20 C21 DOUB Y N 24 
GQN C20 C25 SING Y N 25 
GQN C21 C22 SING Y N 26 
GQN C25 C24 DOUB Y N 27 
GQN C22 C23 DOUB Y N 28 
GQN C24 C23 SING Y N 29 
GQN C17 H1  SING N N 30 
GQN C11 H2  SING N N 31 
GQN N13 H3  SING N N 32 
GQN N09 H4  SING N N 33 
GQN O10 H5  SING N N 34 
GQN C05 H6  SING N N 35 
GQN C04 H7  SING N N 36 
GQN C01 H8  SING N N 37 
GQN C01 H9  SING N N 38 
GQN C01 H10 SING N N 39 
GQN C27 H11 SING N N 40 
GQN C26 H12 SING N N 41 
GQN C18 H13 SING N N 42 
GQN C25 H14 SING N N 43 
GQN C24 H15 SING N N 44 
GQN C23 H16 SING N N 45 
GQN C22 H17 SING N N 46 
GQN C21 H18 SING N N 47 
# 
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 
GQN InChI            InChI                1.03  "InChI=1S/C21H18N2O4/c1-27-19-12-11-17(21(25)23-26)13-18(19)22-20(24)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-13,26H,1H3,(H,22,24)(H,23,25)" 
GQN InChIKey         InChI                1.03  MRHRACKJKBOJEI-UHFFFAOYSA-N                                                                                                              
GQN SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1NC(=O)c2ccc(cc2)c3ccccc3)C(=O)NO"                                                                                            
GQN SMILES           CACTVS               3.385 "COc1ccc(cc1NC(=O)c2ccc(cc2)c3ccccc3)C(=O)NO"                                                                                            
GQN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1NC(=O)c2ccc(cc2)c3ccccc3)C(=O)NO"                                                                                            
GQN SMILES           "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1NC(=O)c2ccc(cc2)c3ccccc3)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 
GQN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-methoxy-~{N}-oxidanyl-3-[(4-phenylphenyl)carbonylamino]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 
GQN "Create component" 2018-10-04 EBI  
GQN "Initial release"  2018-10-31 RCSB 
# 
