data_LQU
# 
_chem_comp.id                                    LQU 
_chem_comp.name                                  "3-[(4R)-2-acetyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzonitrile" 
_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                     2023-08-15 
_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                     LQU 
_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        7GCM 
_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 
LQU N1  N1  N 0 1 N N N N N N 14.728 -1.720 20.360 5.624  -1.183 -1.550 N1  LQU 1  
LQU C4  C1  C 0 1 Y N N N N N 10.631 -1.322 22.883 1.284  -0.205 0.256  C4  LQU 2  
LQU C5  C2  C 0 1 Y N N N N N 10.929 -0.390 23.871 1.519  0.296  1.524  C5  LQU 3  
LQU C6  C3  C 0 1 Y N N N N N 12.150 0.265  23.883 2.813  0.416  1.999  C6  LQU 4  
LQU C7  C4  C 0 1 Y N N N N N 13.096 -0.011 22.913 3.879  0.036  1.210  C7  LQU 5  
LQU C8  C5  C 0 1 Y N N N N N 12.828 -0.970 21.940 3.649  -0.472 -0.071 C8  LQU 6  
LQU C10 C6  C 0 1 Y N N N N N 11.590 -1.611 21.916 2.341  -0.590 -0.543 C10 LQU 7  
LQU C13 C7  C 0 1 Y N N N N N 10.142 -5.032 24.970 -0.520 3.358  -0.823 C13 LQU 8  
LQU C15 C8  C 0 1 Y N N N N N 8.011  -5.397 23.943 -2.612 2.527  -0.023 C15 LQU 9  
LQU C17 C9  C 0 1 N N N N N N 7.004  -3.653 22.387 -2.977 0.144  0.564  C17 LQU 10 
LQU N   N2  N 0 1 N N N N N N 7.569  -2.994 21.198 -2.336 -1.156 0.336  N   LQU 11 
LQU C1  C10 C 0 1 N N N N N N 7.176  -3.342 19.954 -3.027 -2.200 -0.161 C1  LQU 12 
LQU C11 C11 C 0 1 Y N N N N N 9.222  -3.369 23.479 -0.769 1.025  -0.295 C11 LQU 13 
LQU C2  C12 C 0 1 N N N N N N 8.522  -1.923 21.527 -0.908 -1.273 0.673  C2  LQU 14 
LQU C16 C13 C 0 1 Y N N N N N 8.097  -4.171 23.286 -2.079 1.247  0.064  C16 LQU 15 
LQU C9  C14 C 0 1 N N N N N N 13.874 -1.395 21.045 4.750  -0.868 -0.895 C9  LQU 16 
LQU C12 C15 C 0 1 Y N N N N N 10.245 -3.817 24.315 0.011  2.089  -0.734 C12 LQU 17 
LQU C14 C16 C 0 1 Y N N N N N 9.028  -5.818 24.787 -1.837 3.579  -0.465 C14 LQU 18 
LQU C   C17 C 0 1 N N N N N N 7.693  -2.504 18.800 -4.514 -2.085 -0.378 C   LQU 19 
LQU O   O1  O 0 1 N N N N N N 6.410  -4.270 19.752 -2.453 -3.233 -0.434 O   LQU 20 
LQU C3  C18 C 0 1 N N R N N N 9.258  -1.984 22.875 -0.129 -0.338 -0.250 C3  LQU 21 
LQU H1  H1  H 0 1 N N N N N N 10.200 -0.174 24.638 0.688  0.595  2.146  H1  LQU 22 
LQU H2  H2  H 0 1 N N N N N N 12.363 0.993  24.652 2.990  0.809  2.990  H2  LQU 23 
LQU H3  H3  H 0 1 N N N N N N 14.039 0.515  22.910 4.888  0.130  1.582  H3  LQU 24 
LQU H4  H4  H 0 1 N N N N N N 11.374 -2.335 21.144 2.156  -0.982 -1.533 H4  LQU 25 
LQU H5  H5  H 0 1 N N N N N N 10.935 -5.363 25.624 0.093  4.179  -1.166 H5  LQU 26 
LQU H6  H6  H 0 1 N N N N N N 7.145  -6.025 23.794 -3.640 2.699  0.257  H6  LQU 27 
LQU H7  H7  H 0 1 N N N N N N 6.393  -2.928 22.944 -3.927 0.179  0.030  H7  LQU 28 
LQU H8  H8  H 0 1 N N N N N N 6.373  -4.495 22.066 -3.156 0.278  1.631  H8  LQU 29 
LQU H9  H9  H 0 1 N N N N N N 9.289  -1.917 20.738 -0.749 -0.984 1.712  H9  LQU 30 
LQU H10 H10 H 0 1 N N N N N N 7.965  -0.975 21.504 -0.577 -2.301 0.521  H10 LQU 31 
LQU H11 H11 H 0 1 N N N N N N 11.127 -3.209 24.453 1.042  1.919  -1.009 H11 LQU 32 
LQU H12 H12 H 0 1 N N N N N N 8.945  -6.764 25.301 -2.258 4.572  -0.532 H12 LQU 33 
LQU H13 H13 H 0 1 N N N N N N 7.271  -2.879 17.856 -4.835 -1.067 -0.160 H13 LQU 34 
LQU H14 H14 H 0 1 N N N N N N 7.393  -1.456 18.945 -4.750 -2.326 -1.415 H14 LQU 35 
LQU H15 H15 H 0 1 N N N N N N 8.790  -2.569 18.762 -5.033 -2.779 0.283  H15 LQU 36 
LQU H16 H16 H 0 1 N N N N N N 8.648  -1.367 23.551 -0.111 -0.759 -1.255 H16 LQU 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 
LQU C   C1  SING N N 1  
LQU O   C1  DOUB N N 2  
LQU C1  N   SING N N 3  
LQU N1  C9  TRIP N N 4  
LQU C9  C8  SING N N 5  
LQU N   C2  SING N N 6  
LQU N   C17 SING N N 7  
LQU C2  C3  SING N N 8  
LQU C10 C8  DOUB Y N 9  
LQU C10 C4  SING Y N 10 
LQU C8  C7  SING Y N 11 
LQU C17 C16 SING N N 12 
LQU C3  C4  SING N N 13 
LQU C3  C11 SING N N 14 
LQU C4  C5  DOUB Y N 15 
LQU C7  C6  DOUB Y N 16 
LQU C16 C11 DOUB Y N 17 
LQU C16 C15 SING Y N 18 
LQU C11 C12 SING Y N 19 
LQU C5  C6  SING Y N 20 
LQU C15 C14 DOUB Y N 21 
LQU C12 C13 DOUB Y N 22 
LQU C14 C13 SING Y N 23 
LQU C5  H1  SING N N 24 
LQU C6  H2  SING N N 25 
LQU C7  H3  SING N N 26 
LQU C10 H4  SING N N 27 
LQU C13 H5  SING N N 28 
LQU C15 H6  SING N N 29 
LQU C17 H7  SING N N 30 
LQU C17 H8  SING N N 31 
LQU C2  H9  SING N N 32 
LQU C2  H10 SING N N 33 
LQU C12 H11 SING N N 34 
LQU C14 H12 SING N N 35 
LQU C   H13 SING N N 36 
LQU C   H14 SING N N 37 
LQU C   H15 SING N N 38 
LQU C3  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 
LQU SMILES           ACDLabs              12.01 "N#Cc1cccc(c1)C1CN(Cc2ccccc21)C(C)=O"                                                                                
LQU InChI            InChI                1.06  "InChI=1S/C18H16N2O/c1-13(21)20-11-16-6-2-3-8-17(16)18(12-20)15-7-4-5-14(9-15)10-19/h2-9,18H,11-12H2,1H3/t18-/m1/s1" 
LQU InChIKey         InChI                1.06  HZRMBUYOMGCVMU-GOSISDBHSA-N                                                                                          
LQU SMILES_CANONICAL CACTVS               3.385 "CC(=O)N1C[C@H](c2cccc(c2)C#N)c3ccccc3C1"                                                                            
LQU SMILES           CACTVS               3.385 "CC(=O)N1C[CH](c2cccc(c2)C#N)c3ccccc3C1"                                                                             
LQU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N1Cc2ccccc2[C@H](C1)c3cccc(c3)C#N"                                                                            
LQU SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)N1Cc2ccccc2C(C1)c3cccc(c3)C#N"                                                                                
# 
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 
LQU "SYSTEMATIC NAME" ACDLabs              12.01 "3-[(4R)-2-acetyl-1,2,3,4-tetrahydroisoquinolin-4-yl]benzonitrile"             
LQU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[(4~{R})-2-ethanoyl-3,4-dihydro-1~{H}-isoquinolin-4-yl]benzenecarbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
LQU "Create component" 2023-08-15 RCSB 
LQU "Initial release"  2023-11-08 RCSB 
# 
