data_QEX
# 
_chem_comp.id                                    QEX 
_chem_comp.name                                  "N-(isoquinolin-4-yl)-2-(3-methylphenyl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H16 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-18 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        276.332 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QEX 
_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        7GIC 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
QEX N1  N1  N 0 1 Y N N N N N -16.461 3.985 25.465 2.506  -2.400 0.474  N1  QEX 1  
QEX C4  C1  C 0 1 Y N N N N N -22.726 5.336 30.251 -3.771 -0.539 -1.366 C4  QEX 2  
QEX C5  C2  C 0 1 Y N N N N N -22.267 4.395 29.337 -3.067 0.436  -0.684 C5  QEX 3  
QEX C6  C3  C 0 1 N N N N N N -21.834 4.802 27.945 -1.749 0.929  -1.222 C6  QEX 4  
QEX C7  C4  C 0 1 N N N N N N -20.330 4.780 27.745 -0.631 0.086  -0.663 C7  QEX 5  
QEX C8  C5  C 0 1 Y N N N N N -18.604 5.016 25.970 1.688  -0.374 -0.419 C8  QEX 6  
QEX C10 C6  C 0 1 Y N N N N N -15.956 5.186 25.216 3.682  -1.885 0.748  C10 QEX 7  
QEX C13 C7  C 0 1 Y N N N N N -16.888 8.796 25.126 5.401  1.359  0.416  C13 QEX 8  
QEX C15 C8  C 0 1 Y N N N N N -18.811 7.515 25.760 3.178  1.587  -0.456 C15 QEX 9  
QEX C17 C9  C 0 1 Y N N N N N -22.153 3.071 29.746 -3.572 0.959  0.492  C17 QEX 10 
QEX O   O1  O 0 1 N N N N N N -19.552 4.643 28.688 -0.881 -0.824 0.098  O   QEX 11 
QEX C3  C10 C 0 1 Y N N N N N -23.026 4.967 31.553 -4.981 -0.990 -0.872 C3  QEX 12 
QEX C2  C11 C 0 1 Y N N N N N -22.869 3.649 31.950 -5.483 -0.472 0.307  C2  QEX 13 
QEX C1  C12 C 0 1 Y N N N N N -22.446 2.678 31.045 -4.782 0.506  0.986  C1  QEX 14 
QEX C   C13 C 0 1 N N N N N N -22.350 1.228 31.451 -5.332 1.076  2.268  C   QEX 15 
QEX N   N2  N 0 1 N N N N N N -19.928 4.930 26.463 0.646  0.345  -1.008 N   QEX 16 
QEX C16 C14 C 0 1 Y N N N N N -18.063 6.310 25.685 2.930  0.242  -0.151 C16 QEX 17 
QEX C14 C15 C 0 1 Y N N N N N -18.228 8.721 25.485 4.397  2.125  -0.173 C14 QEX 18 
QEX C12 C16 C 0 1 Y N N N N N -16.128 7.666 25.036 5.194  0.050  0.727  C12 QEX 19 
QEX C11 C17 C 0 1 Y N N N N N -16.690 6.394 25.307 3.951  -0.540 0.449  C11 QEX 20 
QEX C9  C18 C 0 1 Y N N N N N -17.751 3.919 25.825 1.528  -1.703 -0.086 C9  QEX 21 
QEX H1  H1  H 0 1 N N N N N N -22.850 6.364 29.944 -3.379 -0.944 -2.287 H1  QEX 22 
QEX H2  H2  H 0 1 N N N N N N -22.195 5.823 27.753 -1.750 0.855  -2.309 H2  QEX 23 
QEX H3  H3  H 0 1 N N N N N N -22.291 4.110 27.223 -1.602 1.968  -0.928 H3  QEX 24 
QEX H4  H4  H 0 1 N N N N N N -14.918 5.247 24.925 4.444  -2.498 1.205  H4  QEX 25 
QEX H5  H5  H 0 1 N N N N N N -16.444 9.758 24.916 6.358  1.811  0.629  H5  QEX 26 
QEX H6  H6  H 0 1 N N N N N N -19.854 7.478 26.038 2.408  2.191  -0.913 H6  QEX 27 
QEX H7  H7  H 0 1 N N N N N N -21.827 2.328 29.033 -3.022 1.720  1.025  H7  QEX 28 
QEX H8  H8  H 0 1 N N N N N N -23.381 5.705 32.256 -5.534 -1.748 -1.408 H8  QEX 29 
QEX H9  H9  H 0 1 N N N N N N -23.077 3.371 32.973 -6.428 -0.825 0.692  H9  QEX 30 
QEX H10 H10 H 0 1 N N N N N N -21.340 1.020 31.832 -5.956 1.941  2.043  H10 QEX 31 
QEX H11 H11 H 0 1 N N N N N N -23.089 1.018 32.238 -5.931 0.319  2.774  H11 QEX 32 
QEX H12 H12 H 0 1 N N N N N N -22.551 0.589 30.579 -4.509 1.379  2.914  H12 QEX 33 
QEX H13 H13 H 0 1 N N N N N N -20.655 4.987 25.779 0.841  1.031  -1.666 H13 QEX 34 
QEX H14 H14 H 0 1 N N N N N N -18.816 9.625 25.548 4.588  3.162  -0.409 H14 QEX 35 
QEX H15 H15 H 0 1 N N N N N N -15.088 7.742 24.755 5.982  -0.532 1.183  H15 QEX 36 
QEX H16 H16 H 0 1 N N N N N N -18.164 2.940 26.018 0.584  -2.186 -0.285 H16 QEX 37 
# 
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 
QEX C12 C13 DOUB Y N 1  
QEX C12 C11 SING Y N 2  
QEX C13 C14 SING Y N 3  
QEX C10 C11 DOUB Y N 4  
QEX C10 N1  SING Y N 5  
QEX C11 C16 SING Y N 6  
QEX N1  C9  DOUB Y N 7  
QEX C14 C15 DOUB Y N 8  
QEX C16 C15 SING Y N 9  
QEX C16 C8  DOUB Y N 10 
QEX C9  C8  SING Y N 11 
QEX C8  N   SING N N 12 
QEX N   C7  SING N N 13 
QEX C7  C6  SING N N 14 
QEX C7  O   DOUB N N 15 
QEX C6  C5  SING N N 16 
QEX C5  C17 DOUB Y N 17 
QEX C5  C4  SING Y N 18 
QEX C17 C1  SING Y N 19 
QEX C4  C3  DOUB Y N 20 
QEX C1  C   SING N N 21 
QEX C1  C2  DOUB Y N 22 
QEX C3  C2  SING Y N 23 
QEX C4  H1  SING N N 24 
QEX C6  H2  SING N N 25 
QEX C6  H3  SING N N 26 
QEX C10 H4  SING N N 27 
QEX C13 H5  SING N N 28 
QEX C15 H6  SING N N 29 
QEX C17 H7  SING N N 30 
QEX C3  H8  SING N N 31 
QEX C2  H9  SING N N 32 
QEX C   H10 SING N N 33 
QEX C   H11 SING N N 34 
QEX C   H12 SING N N 35 
QEX N   H13 SING N N 36 
QEX C14 H14 SING N N 37 
QEX C12 H15 SING N N 38 
QEX C9  H16 SING N N 39 
# 
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 
QEX SMILES           ACDLabs              12.01 "Cc1cccc(c1)CC(=O)Nc1cncc2ccccc21"                                                                                  
QEX InChI            InChI                1.06  "InChI=1S/C18H16N2O/c1-13-5-4-6-14(9-13)10-18(21)20-17-12-19-11-15-7-2-3-8-16(15)17/h2-9,11-12H,10H2,1H3,(H,20,21)" 
QEX InChIKey         InChI                1.06  VGTLCIFBGULFDX-UHFFFAOYSA-N                                                                                         
QEX SMILES_CANONICAL CACTVS               3.385 "Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1"                                                                                  
QEX SMILES           CACTVS               3.385 "Cc1cccc(CC(=O)Nc2cncc3ccccc23)c1"                                                                                  
QEX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1)CC(=O)Nc2cncc3c2cccc3"                                                                                  
QEX SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cccc(c1)CC(=O)Nc2cncc3c2cccc3"                                                                                  
# 
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 
QEX "SYSTEMATIC NAME" ACDLabs              12.01 "N-(isoquinolin-4-yl)-2-(3-methylphenyl)acetamide"   
QEX "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-isoquinolin-4-yl-2-(3-methylphenyl)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 
QEX "Create component" 2023-08-18 RCSB 
QEX "Initial release"  2023-11-08 RCSB 
# 
