data_QY6
# 
_chem_comp.id                                    QY6 
_chem_comp.name                                  "(3R)-6'-chloro-1-(isoquinolin-4-yl)-2',3'-dihydro-1'H-spiro[piperidine-3,4'-quinolin]-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H20 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                     2023-08-21 
_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                        377.867 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QY6 
_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        7GKM 
_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 
QY6 N1  N1  N  0 1 N N N N N N -20.243 5.274 27.178 1.041  0.347  0.949  N1  QY6 1  
QY6 C4  C1  C  0 1 N N N N N N -21.624 7.259 30.562 -0.835 -2.912 -0.786 C4  QY6 2  
QY6 C5  C2  C  0 1 N N N N N N -22.207 6.698 29.285 -0.792 -2.497 0.690  C5  QY6 3  
QY6 C6  C3  C  0 1 N N R N N N -21.851 5.206 29.075 -1.064 -0.994 0.788  C6  QY6 4  
QY6 C7  C4  C  0 1 N N N N N N -22.860 4.625 28.059 -1.240 -0.613 2.262  C7  QY6 5  
QY6 C8  C5  C  0 1 N N N N N N -22.658 5.195 26.661 0.122  -0.724 2.956  C8  QY6 6  
QY6 C10 C6  C  0 1 N N N N N N -20.424 5.148 28.532 0.098  -0.237 0.208  C10 QY6 7  
QY6 C13 C7  C  0 1 Y N N N N N -16.390 5.091 25.539 4.128  2.308  -1.026 C13 QY6 8  
QY6 C15 C8  C  0 1 Y N N N N N -16.314 7.560 25.216 5.491  0.265  -1.046 C15 QY6 9  
QY6 C17 C9  C  0 1 Y N N N N N -18.191 8.882 25.889 4.594  -1.727 -0.056 C17 QY6 10 
QY6 C20 C10 C  0 1 Y N N N N N -21.966 4.407 30.385 -2.320 -0.640 0.034  C20 QY6 11 
QY6 C21 C11 C  0 1 Y N N N N N -21.988 3.012 30.352 -2.971 0.544  0.338  C21 QY6 12 
QY6 O   O1  O  0 1 N N N N N N -19.478 5.041 29.293 0.183  -0.151 -0.999 O   QY6 13 
QY6 N   N2  N  0 1 N N N N N N -22.005 6.434 31.689 -2.198 -2.673 -1.280 N   QY6 14 
QY6 C3  C12 C  0 1 Y N N N N N -21.972 5.067 31.624 -2.833 -1.469 -0.952 C3  QY6 15 
QY6 C2  C13 C  0 1 Y N N N N N -21.952 4.330 32.807 -3.993 -1.110 -1.630 C2  QY6 16 
QY6 C1  C14 C  0 1 Y N N N N N -21.930 2.948 32.766 -4.636 0.072  -1.321 C1  QY6 17 
QY6 C   C15 C  0 1 Y N N N N N -21.955 2.309 31.543 -4.125 0.898  -0.335 C   QY6 18 
QY6 CL  CL1 CL 0 0 N N N N N N -21.878 0.569 31.495 -4.934 2.384  0.055  CL  QY6 19 
QY6 C9  C16 C  0 1 N N N N N N -21.255 4.901 26.176 1.042  0.366  2.406  C9  QY6 20 
QY6 C11 C17 C  0 1 Y N N N N N -18.926 5.274 26.607 2.098  0.974  0.286  C11 QY6 21 
QY6 C19 C18 C  0 1 Y N N N N N -18.286 6.477 26.183 3.273  0.261  -0.039 C19 QY6 22 
QY6 C18 C19 C  0 1 Y N N N N N -18.867 7.767 26.297 3.437  -1.093 0.283  C18 QY6 23 
QY6 C16 C20 C  0 1 Y N N N N N -16.917 8.779 25.349 5.616  -1.050 -0.718 C16 QY6 24 
QY6 C14 C21 C  0 1 Y N N N N N -16.976 6.378 25.629 4.312  0.952  -0.713 C14 QY6 25 
QY6 N2  N3  N  0 1 Y N N N N N -16.988 3.975 25.933 3.012  2.916  -0.697 N2  QY6 26 
QY6 C12 C22 C  0 1 Y N N N N N -18.223 4.082 26.443 2.019  2.305  -0.068 C12 QY6 27 
QY6 H1  H1  H  0 1 N N N N N N -20.527 7.281 30.482 -0.125 -2.316 -1.359 H1  QY6 28 
QY6 H2  H2  H  0 1 N N N N N N -22.001 8.281 30.716 -0.589 -3.970 -0.880 H2  QY6 29 
QY6 H3  H3  H  0 1 N N N N N N -21.816 7.277 28.435 -1.555 -3.042 1.245  H3  QY6 30 
QY6 H4  H4  H  0 1 N N N N N N -23.302 6.797 29.324 0.191  -2.720 1.103  H4  QY6 31 
QY6 H5  H5  H  0 1 N N N N N N -23.880 4.864 28.396 -1.607 0.411  2.335  H5  QY6 32 
QY6 H6  H6  H  0 1 N N N N N N -22.734 3.533 28.018 -1.951 -1.291 2.734  H6  QY6 33 
QY6 H7  H7  H  0 1 N N N N N N -22.813 6.284 26.686 -0.003 -0.590 4.031  H7  QY6 34 
QY6 H8  H8  H  0 1 N N N N N N -23.384 4.737 25.973 0.554  -1.705 2.758  H8  QY6 35 
QY6 H9  H9  H  0 1 N N N N N N -15.396 5.014 25.124 4.908  2.854  -1.535 H9  QY6 36 
QY6 H10 H10 H  0 1 N N N N N N -15.323 7.497 24.792 6.292  0.777  -1.559 H10 QY6 37 
QY6 H11 H11 H  0 1 N N N N N N -18.653 9.853 25.988 4.721  -2.771 0.192  H11 QY6 38 
QY6 H12 H12 H  0 1 N N N N N N -22.030 2.488 29.409 -2.575 1.192  1.106  H12 QY6 39 
QY6 H13 H13 H  0 1 N N N N N N -21.403 6.694 32.444 -2.650 -3.337 -1.823 H13 QY6 40 
QY6 H14 H14 H  0 1 N N N N N N -21.954 4.840 33.759 -4.390 -1.756 -2.398 H14 QY6 41 
QY6 H15 H15 H  0 1 N N N N N N -21.894 2.375 33.681 -5.537 0.351  -1.847 H15 QY6 42 
QY6 H16 H16 H  0 1 N N N N N N -21.169 3.825 25.966 2.056  0.198  2.768  H16 QY6 43 
QY6 H17 H17 H  0 1 N N N N N N -21.070 5.471 25.253 0.695  1.339  2.754  H17 QY6 44 
QY6 H18 H18 H  0 1 N N N N N N -19.859 7.869 26.713 2.653  -1.629 0.797  H18 QY6 45 
QY6 H19 H19 H  0 1 N N N N N N -16.397 9.671 25.031 6.523  -1.577 -0.975 H19 QY6 46 
QY6 H20 H20 H  0 1 N N N N N N -18.713 3.170 26.752 1.126  2.862  0.174  H20 QY6 47 
# 
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 
QY6 C15 C16 DOUB Y N 1  
QY6 C15 C14 SING Y N 2  
QY6 C16 C17 SING Y N 3  
QY6 C13 C14 DOUB Y N 4  
QY6 C13 N2  SING Y N 5  
QY6 C14 C19 SING Y N 6  
QY6 C17 C18 DOUB Y N 7  
QY6 N2  C12 DOUB Y N 8  
QY6 C9  C8  SING N N 9  
QY6 C9  N1  SING N N 10 
QY6 C19 C18 SING Y N 11 
QY6 C19 C11 DOUB Y N 12 
QY6 C12 C11 SING Y N 13 
QY6 C11 N1  SING N N 14 
QY6 C8  C7  SING N N 15 
QY6 N1  C10 SING N N 16 
QY6 C7  C6  SING N N 17 
QY6 C10 C6  SING N N 18 
QY6 C10 O   DOUB N N 19 
QY6 C6  C5  SING N N 20 
QY6 C6  C20 SING N N 21 
QY6 C5  C4  SING N N 22 
QY6 C21 C20 DOUB Y N 23 
QY6 C21 C   SING Y N 24 
QY6 C20 C3  SING Y N 25 
QY6 C4  N   SING N N 26 
QY6 CL  C   SING N N 27 
QY6 C   C1  DOUB Y N 28 
QY6 C3  N   SING N N 29 
QY6 C3  C2  DOUB Y N 30 
QY6 C1  C2  SING Y N 31 
QY6 C4  H1  SING N N 32 
QY6 C4  H2  SING N N 33 
QY6 C5  H3  SING N N 34 
QY6 C5  H4  SING N N 35 
QY6 C7  H5  SING N N 36 
QY6 C7  H6  SING N N 37 
QY6 C8  H7  SING N N 38 
QY6 C8  H8  SING N N 39 
QY6 C13 H9  SING N N 40 
QY6 C15 H10 SING N N 41 
QY6 C17 H11 SING N N 42 
QY6 C21 H12 SING N N 43 
QY6 N   H13 SING N N 44 
QY6 C2  H14 SING N N 45 
QY6 C1  H15 SING N N 46 
QY6 C9  H16 SING N N 47 
QY6 C9  H17 SING N N 48 
QY6 C18 H18 SING N N 49 
QY6 C16 H19 SING N N 50 
QY6 C12 H20 SING N N 51 
# 
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 
QY6 SMILES           ACDLabs              12.01 "O=C1N(CCCC11CCNc2ccc(Cl)cc21)c1cncc2ccccc21"                                                                                                         
QY6 InChI            InChI                1.06  "InChI=1S/C22H20ClN3O/c23-16-6-7-19-18(12-16)22(9-10-25-19)8-3-11-26(21(22)27)20-14-24-13-15-4-1-2-5-17(15)20/h1-2,4-7,12-14,25H,3,8-11H2/t22-/m1/s1" 
QY6 InChIKey         InChI                1.06  GMEVLWIDIJTOMX-JOCHJYFZSA-N                                                                                                                           
QY6 SMILES_CANONICAL CACTVS               3.385 "Clc1ccc2NCC[C@]3(CCCN(C3=O)c4cncc5ccccc45)c2c1"                                                                                                      
QY6 SMILES           CACTVS               3.385 "Clc1ccc2NCC[C]3(CCCN(C3=O)c4cncc5ccccc45)c2c1"                                                                                                       
QY6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cncc2N3CCC[C@@]4(C3=O)CCNc5c4cc(cc5)Cl"                                                                                                   
QY6 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cncc2N3CCCC4(C3=O)CCNc5c4cc(cc5)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 
QY6 "SYSTEMATIC NAME" ACDLabs              12.01 "(3R)-6'-chloro-1-(isoquinolin-4-yl)-2',3'-dihydro-1'H-spiro[piperidine-3,4'-quinolin]-2-one"       
QY6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(4~{R})-6-chloranyl-1'-isoquinolin-4-yl-spiro[2,3-dihydro-1~{H}-quinoline-4,3'-piperidine]-2'-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
QY6 "Create component" 2023-08-21 RCSB 
QY6 "Initial release"  2023-11-08 RCSB 
# 
