data_DQE
# 
_chem_comp.id                                    DQE 
_chem_comp.name                                  "ethyl 5-pyridin-4-yl-1~{H}-indole-2-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H14 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-12-17 
_chem_comp.pdbx_modified_date                    2022-12-23 
_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                        266.295 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DQE 
_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        7QJL 
_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 
DQE C01  C1  C 0 1 N N N 22.000 34.014 74.624 7.079  0.933  0.000  C01  DQE 1  
DQE C02  C2  C 0 1 N N N 23.120 33.997 75.637 6.124  -0.263 -0.001 C02  DQE 2  
DQE C04  C3  C 0 1 N N N 23.108 35.867 77.018 3.780  -0.721 -0.001 C04  DQE 3  
DQE C06  C4  C 0 1 Y N N 22.405 36.536 78.153 2.369  -0.312 -0.001 C06  DQE 4  
DQE C07  C5  C 0 1 Y N N 22.497 37.862 78.498 1.304  -1.157 -0.001 C07  DQE 5  
DQE C08  C6  C 0 1 Y N N 21.586 38.065 79.562 0.129  -0.367 -0.001 C08  DQE 6  
DQE C09  C7  C 0 1 Y N N 21.231 39.197 80.339 -1.236 -0.677 -0.002 C09  DQE 7  
DQE C10  C8  C 0 1 Y N N 20.265 39.086 81.326 -2.169 0.348  -0.001 C10  DQE 8  
DQE C11  C9  C 0 1 Y N N 19.931 40.164 82.195 -3.618 0.031  -0.002 C11  DQE 9  
DQE C12  C10 C 0 1 Y N N 18.705 40.397 82.827 -4.062 -1.295 0.004  C12  DQE 10 
DQE C13  C11 C 0 1 Y N N 18.527 41.469 83.724 -5.418 -1.546 0.003  C13  DQE 11 
DQE C15  C12 C 0 1 Y N N 20.686 42.091 83.489 -5.913 0.708  -0.001 C15  DQE 12 
DQE C16  C13 C 0 1 Y N N 20.917 41.084 82.556 -4.576 1.048  -0.001 C16  DQE 13 
DQE C17  C14 C 0 1 Y N N 19.691 37.829 81.571 -1.747 1.684  0.000  C17  DQE 14 
DQE C18  C15 C 0 1 Y N N 20.033 36.700 80.828 -0.419 1.994  0.001  C18  DQE 15 
DQE C19  C16 C 0 1 Y N N 20.982 36.841 79.798 0.538  0.982  0.001  C19  DQE 16 
DQE N14  N1  N 0 1 Y N N 19.501 42.285 84.050 -6.290 -0.556 -0.002 N14  DQE 17 
DQE N20  N2  N 0 1 Y N N 21.497 35.937 78.928 1.913  0.992  0.007  N20  DQE 18 
DQE O03  O1  O 0 1 N N N 22.617 34.630 76.809 4.752  0.214  -0.000 O03  DQE 19 
DQE O05  O2  O 0 1 N N N 23.816 36.444 76.257 4.071  -1.901 -0.002 O05  DQE 20 
DQE H013 H1  H 0 0 N N N 22.339 33.534 73.694 6.904  1.538  -0.889 H013 DQE 21 
DQE H012 H2  H 0 0 N N N 21.135 33.466 75.025 6.904  1.536  0.891  H012 DQE 22 
DQE H011 H3  H 0 0 N N N 21.711 35.054 74.415 8.109  0.575  -0.000 H011 DQE 23 
DQE H021 H4  H 0 0 N N N 23.413 32.961 75.861 6.299  -0.867 -0.891 H021 DQE 24 
DQE H022 H5  H 0 0 N N N 23.990 34.549 75.251 6.299  -0.868 0.889  H022 DQE 25 
DQE H071 H6  H 0 0 N N N 23.138 38.604 78.046 1.347  -2.236 -0.003 H071 DQE 26 
DQE H091 H7  H 0 0 N N N 21.714 40.146 80.161 -1.560 -1.707 -0.003 H091 DQE 27 
DQE H121 H8  H 0 0 N N N 17.874 39.739 82.622 -3.353 -2.110 0.007  H121 DQE 28 
DQE H131 H9  H 0 0 N N N 17.551 41.625 84.160 -5.771 -2.567 0.007  H131 DQE 29 
DQE H151 H10 H 0 0 N N N 21.504 42.739 83.766 -6.661 1.487  -0.006 H151 DQE 30 
DQE H161 H11 H 0 0 N N N 21.892 41.012 82.096 -4.274 2.085  -0.001 H161 DQE 31 
DQE H171 H12 H 0 0 N N N 18.961 37.733 82.361 -2.481 2.476  0.000  H171 DQE 32 
DQE H181 H13 H 0 0 N N N 19.581 35.742 81.037 -0.108 3.029  0.001  H181 DQE 33 
DQE H201 H14 H 0 0 N N N 21.237 34.973 78.875 2.471  1.786  0.013  H201 DQE 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 
DQE C01 C02  SING N N 1  
DQE C02 O03  SING N N 2  
DQE O05 C04  DOUB N N 3  
DQE O03 C04  SING N N 4  
DQE C04 C06  SING N N 5  
DQE C06 C07  DOUB Y N 6  
DQE C06 N20  SING Y N 7  
DQE C07 C08  SING Y N 8  
DQE N20 C19  SING Y N 9  
DQE C08 C19  DOUB Y N 10 
DQE C08 C09  SING Y N 11 
DQE C19 C18  SING Y N 12 
DQE C09 C10  DOUB Y N 13 
DQE C18 C17  DOUB Y N 14 
DQE C10 C17  SING Y N 15 
DQE C10 C11  SING N N 16 
DQE C11 C16  DOUB Y N 17 
DQE C11 C12  SING Y N 18 
DQE C16 C15  SING Y N 19 
DQE C12 C13  DOUB Y N 20 
DQE C15 N14  DOUB Y N 21 
DQE C13 N14  SING Y N 22 
DQE C01 H013 SING N N 23 
DQE C01 H012 SING N N 24 
DQE C01 H011 SING N N 25 
DQE C02 H021 SING N N 26 
DQE C02 H022 SING N N 27 
DQE C07 H071 SING N N 28 
DQE C09 H091 SING N N 29 
DQE C12 H121 SING N N 30 
DQE C13 H131 SING N N 31 
DQE C15 H151 SING N N 32 
DQE C16 H161 SING N N 33 
DQE C17 H171 SING N N 34 
DQE C18 H181 SING N N 35 
DQE N20 H201 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 
DQE InChI            InChI                1.06  "InChI=1S/C16H14N2O2/c1-2-20-16(19)15-10-13-9-12(3-4-14(13)18-15)11-5-7-17-8-6-11/h3-10,18H,2H2,1H3" 
DQE InChIKey         InChI                1.06  HESNUJSXTQZPIZ-UHFFFAOYSA-N                                                                          
DQE SMILES_CANONICAL CACTVS               3.385 "CCOC(=O)c1[nH]c2ccc(cc2c1)c3ccncc3"                                                                 
DQE SMILES           CACTVS               3.385 "CCOC(=O)c1[nH]c2ccc(cc2c1)c3ccncc3"                                                                 
DQE SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOC(=O)c1cc2cc(ccc2[nH]1)c3ccncc3"                                                                 
DQE SMILES           "OpenEye OEToolkits" 2.0.7 "CCOC(=O)c1cc2cc(ccc2[nH]1)c3ccncc3"                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           DQE 
_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        "ethyl 5-pyridin-4-yl-1~{H}-indole-2-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
DQE "Create component"  2021-12-17 PDBE 
DQE "Modify descriptor" 2022-08-22 RCSB 
DQE "Initial release"   2022-12-28 RCSB 
# 
