data_QNU
# 
_chem_comp.id                                    QNU 
_chem_comp.name                                  "(4S)-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H16 Cl N3 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                        337.803 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QNU 
_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        7GJH 
_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 
QNU N1  N1  N  0 1 N N N N N N -20.130 5.173 26.480 1.216  0.419  -0.811 N1  QNU 1  
QNU C4  C1  C  0 1 N N N N N N -22.319 6.849 30.364 -3.042 3.019  0.560  C4  QNU 2  
QNU C5  C2  C  0 1 N N N N N N -22.571 6.514 27.965 -0.793 2.549  -0.169 C5  QNU 3  
QNU C6  C3  C  0 1 N N S N N N -22.008 5.088 28.018 -1.133 1.191  -0.784 C6  QNU 4  
QNU C7  C4  C  0 1 N N N N N N -20.496 5.101 27.784 -0.057 0.197  -0.429 C7  QNU 5  
QNU C8  C5  C  0 1 Y N N N N N -18.821 5.225 25.960 2.228  -0.456 -0.409 C8  QNU 6  
QNU C10 C6  C  0 1 Y N N N N N -16.183 5.325 25.176 4.155  -2.270 0.377  C10 QNU 7  
QNU C13 C7  C  0 1 Y N N N N N -17.035 8.955 25.048 6.100  0.860  0.460  C13 QNU 8  
QNU C15 C8  C  0 1 Y N N N N N -18.974 7.724 25.725 3.861  1.378  -0.226 C15 QNU 9  
QNU C17 C9  C  0 1 Y N N N N N -22.228 4.502 29.396 -2.458 0.704  -0.254 C17 QNU 10 
QNU O   O1  O  0 1 N N N N N N -19.685 5.070 28.716 -0.337 -0.802 0.199  O   QNU 11 
QNU N   N2  N  0 1 N N N N N N -21.975 7.334 29.025 -1.954 3.438  -0.330 N   QNU 12 
QNU C3  C10 C  0 1 Y N N N N N -22.343 5.347 30.511 -3.346 1.556  0.368  C3  QNU 13 
QNU C2  C11 C  0 1 Y N N N N N -22.535 4.782 31.771 -4.556 1.066  0.837  C2  QNU 14 
QNU C1  C12 C  0 1 Y N N N N N -22.610 3.410 31.934 -4.875 -0.269 0.687  C1  QNU 15 
QNU C18 C13 C  0 1 Y N N N N N -22.313 3.121 29.564 -2.777 -0.637 -0.404 C18 QNU 16 
QNU C   C14 C  0 1 Y N N N N N -22.479 2.598 30.830 -3.983 -1.124 0.065  C   QNU 17 
QNU CL  CL1 CL 0 0 N N N N N N -22.410 0.872 31.043 -4.376 -2.804 -0.126 CL  QNU 18 
QNU C16 C15 C  0 1 Y N N N N N -18.256 6.502 25.650 3.526  0.021  -0.123 C16 QNU 19 
QNU C14 C16 C  0 1 Y N N N N N -18.370 8.914 25.430 5.130  1.779  0.064  C14 QNU 20 
QNU C12 C17 C  0 1 Y N N N N N -16.302 7.805 24.959 5.810  -0.465 0.570  C12 QNU 21 
QNU C11 C18 C  0 1 Y N N N N N -16.890 6.550 25.254 4.512  -0.916 0.280  C11 QNU 22 
QNU N2  N3  N  0 1 Y N N N N N -16.711 4.140 25.450 2.929  -2.651 0.103  N2  QNU 23 
QNU C9  C19 C  0 1 Y N N N N N -17.996 4.108 25.830 1.982  -1.807 -0.276 C9  QNU 24 
QNU H1  H1  H  0 1 N N N N N N -20.873 5.191 25.811 1.430  1.183  -1.368 H1  QNU 25 
QNU H2  H2  H  0 1 N N N N N N -21.579 7.250 31.073 -2.747 3.192  1.595  H2  QNU 26 
QNU H3  H3  H  0 1 N N N N N N -23.317 7.233 30.620 -3.934 3.603  0.337  H3  QNU 27 
QNU H4  H4  H  0 1 N N N N N N -22.339 6.960 26.987 -0.570 2.425  0.891  H4  QNU 28 
QNU H5  H5  H  0 1 N N N N N N -23.662 6.479 28.103 0.069  2.976  -0.681 H5  QNU 29 
QNU H6  H6  H  0 1 N N N N N N -22.500 4.463 27.258 -1.191 1.288  -1.868 H6  QNU 30 
QNU H7  H7  H  0 1 N N N N N N -15.147 5.358 24.874 4.890  -3.000 0.683  H7  QNU 31 
QNU H8  H8  H  0 1 N N N N N N -16.572 9.904 24.819 7.099  1.205  0.683  H8  QNU 32 
QNU H9  H9  H  0 1 N N N N N N -20.013 7.713 26.020 3.118  2.100  -0.533 H9  QNU 33 
QNU H10 H10 H  0 1 N N N N N N -20.980 7.318 28.923 -1.700 4.399  -0.161 H10 QNU 34 
QNU H12 H12 H  0 1 N N N N N N -22.627 5.425 32.634 -5.253 1.733  1.322  H12 QNU 35 
QNU H13 H13 H  0 1 N N N N N N -22.769 2.982 32.913 -5.818 -0.644 1.054  H13 QNU 36 
QNU H14 H14 H  0 1 N N N N N N -22.249 2.465 28.709 -2.080 -1.304 -0.889 H14 QNU 37 
QNU H15 H15 H  0 1 N N N N N N -18.936 9.831 25.495 5.389  2.825  -0.015 H15 QNU 38 
QNU H16 H16 H  0 1 N N N N N N -15.265 7.853 24.661 6.572  -1.166 0.879  H16 QNU 39 
QNU H17 H17 H  0 1 N N N N N N -18.426 3.143 26.053 0.992  -2.185 -0.487 H17 QNU 40 
# 
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 
QNU C12 C13 DOUB Y N 1  
QNU C12 C11 SING Y N 2  
QNU C13 C14 SING Y N 3  
QNU C10 C11 DOUB Y N 4  
QNU C10 N2  SING Y N 5  
QNU C11 C16 SING Y N 6  
QNU C14 C15 DOUB Y N 7  
QNU N2  C9  DOUB Y N 8  
QNU C16 C15 SING Y N 9  
QNU C16 C8  DOUB Y N 10 
QNU C9  C8  SING Y N 11 
QNU C8  N1  SING N N 12 
QNU N1  C7  SING N N 13 
QNU C7  C6  SING N N 14 
QNU C7  O   DOUB N N 15 
QNU C5  C6  SING N N 16 
QNU C5  N   SING N N 17 
QNU C6  C17 SING N N 18 
QNU N   C4  SING N N 19 
QNU C17 C18 DOUB Y N 20 
QNU C17 C3  SING Y N 21 
QNU C18 C   SING Y N 22 
QNU C4  C3  SING N N 23 
QNU C3  C2  DOUB Y N 24 
QNU C   CL  SING N N 25 
QNU C   C1  DOUB Y N 26 
QNU C2  C1  SING Y N 27 
QNU N1  H1  SING N N 28 
QNU C4  H2  SING N N 29 
QNU C4  H3  SING N N 30 
QNU C5  H4  SING N N 31 
QNU C5  H5  SING N N 32 
QNU C6  H6  SING N N 33 
QNU C10 H7  SING N N 34 
QNU C13 H8  SING N N 35 
QNU C15 H9  SING N N 36 
QNU N   H10 SING N N 37 
QNU C2  H12 SING N N 38 
QNU C1  H13 SING N N 39 
QNU C18 H14 SING N N 40 
QNU C14 H15 SING N N 41 
QNU C12 H16 SING N N 42 
QNU C9  H17 SING N N 43 
# 
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 
QNU SMILES           ACDLabs              12.01 "Clc1ccc2CNCC(c2c1)C(=O)Nc1cncc2ccccc21"                                                                                                      
QNU InChI            InChI                1.06  "InChI=1S/C19H16ClN3O/c20-14-6-5-13-9-21-10-17(16(13)7-14)19(24)23-18-11-22-8-12-3-1-2-4-15(12)18/h1-8,11,17,21H,9-10H2,(H,23,24)/t17-/m1/s1" 
QNU InChIKey         InChI                1.06  SYSIIGBRVBHDHN-QGZVFWFLSA-N                                                                                                                   
QNU SMILES_CANONICAL CACTVS               3.385 "Clc1ccc2CNC[C@@H](C(=O)Nc3cncc4ccccc34)c2c1"                                                                                                 
QNU SMILES           CACTVS               3.385 "Clc1ccc2CNC[CH](C(=O)Nc3cncc4ccccc34)c2c1"                                                                                                   
QNU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cncc2NC(=O)[C@@H]3CNCc4c3cc(cc4)Cl"                                                                                               
QNU SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cncc2NC(=O)C3CNCc4c3cc(cc4)Cl"                                                                                                    
# 
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 
QNU "SYSTEMATIC NAME" ACDLabs              12.01 "(4S)-6-chloro-N-(isoquinolin-4-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide"        
QNU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(4~{S})-6-chloranyl-~{N}-isoquinolin-4-yl-1,2,3,4-tetrahydroisoquinoline-4-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
QNU "Create component" 2023-08-18 RCSB 
QNU "Initial release"  2023-11-08 RCSB 
# 
