data_RIJ
# 
_chem_comp.id                                    RIJ 
_chem_comp.name                                  "2-[(1'P,3'S)-6-chloro-1'-(isoquinolin-4-yl)-2',5'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H21 Cl N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-22 
_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                        448.902 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RIJ 
_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        7GM9 
_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 
RIJ N1  N1  N  0 1 N N N N N N -21.678 6.775 30.046 2.098  -1.539 -0.563 N1  RIJ 1  
RIJ N3  N2  N  0 1 Y N N N N N -16.763 3.520 25.887 -4.194 1.508  1.867  N3  RIJ 2  
RIJ C4  C1  C  0 1 Y N N N N N -22.295 4.657 31.178 3.022  0.685  -0.141 C4  RIJ 3  
RIJ C5  C2  C  0 1 Y N N N N N -22.397 3.952 32.370 4.008  1.486  0.414  C5  RIJ 4  
RIJ C6  C3  C  0 1 Y N N N N N -22.414 2.570 32.382 3.766  2.823  0.657  C6  RIJ 5  
RIJ C7  C4  C  0 1 Y N N N N N -22.358 1.895 31.187 2.534  3.368  0.345  C7  RIJ 6  
RIJ C8  C5  C  0 1 Y N N N N N -22.270 2.555 29.976 1.550  2.570  -0.207 C8  RIJ 7  
RIJ C10 C6  C  0 1 N N S N N N -21.862 4.728 28.690 0.695  0.390  -1.045 C10 RIJ 8  
RIJ C13 C7  C  0 1 N N N N N N -20.345 4.719 28.457 -0.386 0.128  -0.026 C13 RIJ 9  
RIJ C15 C8  C  0 1 Y N N N N N -18.029 3.529 26.329 -3.068 1.563  1.172  C15 RIJ 10 
RIJ C17 C9  C  0 1 Y N N N N N -16.892 5.938 25.652 -4.814 -0.522 0.846  C17 RIJ 11 
RIJ C20 C10 C  0 1 Y N N N N N -18.301 8.341 25.875 -4.249 -2.558 -0.951 C20 RIJ 12 
RIJ C21 C11 C  0 1 Y N N N N N -18.928 7.171 26.194 -3.354 -1.539 -0.820 C21 RIJ 13 
RIJ C22 C12 C  0 1 Y N N N N N -18.246 5.930 26.106 -3.618 -0.500 0.082  C22 RIJ 14 
RIJ O2  O1  O  0 1 N N N N N N -19.481 4.769 29.316 -0.238 -0.466 1.020  O2  RIJ 15 
RIJ N2  N3  N  0 1 N N N N N N -20.132 4.631 27.087 -1.536 0.660  -0.463 N2  RIJ 16 
RIJ C14 C13 C  0 1 Y N N N N N -18.819 4.666 26.448 -2.731 0.583  0.263  C14 RIJ 17 
RIJ C19 C14 C  0 1 Y N N N N N -16.975 8.347 25.458 -5.424 -2.581 -0.203 C19 RIJ 18 
RIJ C18 C15 C  0 1 Y N N N N N -16.280 7.176 25.341 -5.713 -1.588 0.683  C18 RIJ 19 
RIJ C16 C16 C  0 1 Y N N N N N -16.221 4.689 25.557 -5.060 0.529  1.744  C16 RIJ 20 
RIJ C12 C17 C  0 1 N N N N N N -21.308 4.352 26.368 -1.448 1.270  -1.652 C12 RIJ 21 
RIJ O1  O2  O  0 1 N N N N N N -21.396 4.323 25.163 -2.363 1.817  -2.230 O1  RIJ 22 
RIJ C11 C18 C  0 1 N N N N N N -22.403 4.118 27.382 -0.025 1.171  -2.158 C11 RIJ 23 
RIJ C9  C19 C  0 1 Y N N N N N -22.201 3.951 29.966 1.791  1.227  -0.449 C9  RIJ 24 
RIJ CL  CL1 CL 0 0 N N N N N N -22.332 0.154 31.205 2.224  5.049  0.645  CL  RIJ 25 
RIJ C3  C20 C  0 1 N N N N N N -22.309 6.168 31.227 3.333  -0.767 -0.394 C3  RIJ 26 
RIJ C23 C21 C  0 1 N N N N N N -22.259 6.224 28.823 1.245  -0.922 -1.593 C23 RIJ 27 
RIJ C2  C22 C  0 1 N N N N N N -21.629 8.231 30.142 2.393  -2.939 -0.893 C2  RIJ 28 
RIJ C1  C23 C  0 1 N N N N N N -20.253 8.825 29.893 3.071  -3.600 0.279  C1  RIJ 29 
RIJ O   O3  O  0 1 N N N N N N -20.133 9.983 29.499 3.287  -2.967 1.291  O   RIJ 30 
RIJ N   N4  N  0 1 N N N N N N -19.207 8.031 30.101 3.437  -4.895 0.204  N   RIJ 31 
RIJ C   C24 C  0 1 N N N N N N -17.853 8.426 29.762 4.096  -5.537 1.344  C   RIJ 32 
RIJ H2  H2  H  0 1 N N N N N N -22.464 4.492 33.303 4.971  1.062  0.658  H2  RIJ 33 
RIJ H3  H3  H  0 1 N N N N N N -22.470 2.030 33.315 4.538  3.443  1.091  H3  RIJ 34 
RIJ H4  H4  H  0 1 N N N N N N -22.255 2.000 29.050 0.587  2.995  -0.450 H4  RIJ 35 
RIJ H5  H5  H  0 1 N N N N N N -18.467 2.583 26.613 -2.398 2.397  1.320  H5  RIJ 36 
RIJ H6  H6  H  0 1 N N N N N N -18.842 9.273 25.948 -4.045 -3.359 -1.646 H6  RIJ 37 
RIJ H7  H7  H  0 1 N N N N N N -19.958 7.190 26.518 -2.447 -1.533 -1.406 H7  RIJ 38 
RIJ H8  H8  H  0 1 N N N N N N -16.491 9.284 25.225 -6.117 -3.400 -0.326 H8  RIJ 39 
RIJ H9  H9  H  0 1 N N N N N N -15.253 7.195 25.008 -6.628 -1.620 1.257  H9  RIJ 40 
RIJ H10 H10 H  0 1 N N N N N N -15.204 4.689 25.193 -5.964 0.531  2.335  H10 RIJ 41 
RIJ H11 H11 H  0 1 N N N N N N -23.331 4.622 27.074 0.412  2.163  -2.275 H11 RIJ 42 
RIJ H12 H12 H  0 1 N N N N N N -22.594 3.042 27.506 0.011  0.621  -3.098 H12 RIJ 43 
RIJ H13 H13 H  0 1 N N N N N N -21.766 6.497 32.125 3.893  -1.167 0.451  H13 RIJ 44 
RIJ H14 H14 H  0 1 N N N N N N -23.353 6.510 31.284 3.936  -0.854 -1.297 H14 RIJ 45 
RIJ H15 H15 H  0 1 N N N N N N -21.881 6.782 27.954 1.836  -0.726 -2.488 H15 RIJ 46 
RIJ H16 H16 H  0 1 N N N N N N -23.355 6.310 28.866 0.420  -1.592 -1.835 H16 RIJ 47 
RIJ H17 H17 H  0 1 N N N N N N -21.952 8.521 31.153 1.464  -3.463 -1.118 H17 RIJ 48 
RIJ H18 H18 H  0 1 N N N N N N -22.325 8.649 29.400 3.050  -2.977 -1.762 H18 RIJ 49 
RIJ H19 H19 H  0 1 N N N N N N -19.359 7.129 30.506 3.264  -5.402 -0.605 H19 RIJ 50 
RIJ H20 H20 H  0 1 N N N N N N -17.158 7.614 30.022 4.315  -6.576 1.099  H20 RIJ 51 
RIJ H21 H21 H  0 1 N N N N N N -17.790 8.631 28.683 5.025  -5.013 1.569  H21 RIJ 52 
RIJ H22 H22 H  0 1 N N N N N N -17.584 9.333 30.324 3.438  -5.500 2.212  H22 RIJ 53 
# 
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 
RIJ O1  C12 DOUB N N 1  
RIJ C18 C19 DOUB Y N 2  
RIJ C18 C17 SING Y N 3  
RIJ C19 C20 SING Y N 4  
RIJ C16 C17 DOUB Y N 5  
RIJ C16 N3  SING Y N 6  
RIJ C17 C22 SING Y N 7  
RIJ C20 C21 DOUB Y N 8  
RIJ N3  C15 DOUB Y N 9  
RIJ C22 C21 SING Y N 10 
RIJ C22 C14 DOUB Y N 11 
RIJ C15 C14 SING Y N 12 
RIJ C12 N2  SING N N 13 
RIJ C12 C11 SING N N 14 
RIJ C14 N2  SING N N 15 
RIJ N2  C13 SING N N 16 
RIJ C11 C10 SING N N 17 
RIJ C13 C10 SING N N 18 
RIJ C13 O2  DOUB N N 19 
RIJ C10 C23 SING N N 20 
RIJ C10 C9  SING N N 21 
RIJ C23 N1  SING N N 22 
RIJ O   C1  DOUB N N 23 
RIJ C   N   SING N N 24 
RIJ C1  N   SING N N 25 
RIJ C1  C2  SING N N 26 
RIJ C9  C8  DOUB Y N 27 
RIJ C9  C4  SING Y N 28 
RIJ C8  C7  SING Y N 29 
RIJ N1  C2  SING N N 30 
RIJ N1  C3  SING N N 31 
RIJ C4  C3  SING N N 32 
RIJ C4  C5  DOUB Y N 33 
RIJ C7  CL  SING N N 34 
RIJ C7  C6  DOUB Y N 35 
RIJ C5  C6  SING Y N 36 
RIJ C5  H2  SING N N 37 
RIJ C6  H3  SING N N 38 
RIJ C8  H4  SING N N 39 
RIJ C15 H5  SING N N 40 
RIJ C20 H6  SING N N 41 
RIJ C21 H7  SING N N 42 
RIJ C19 H8  SING N N 43 
RIJ C18 H9  SING N N 44 
RIJ C16 H10 SING N N 45 
RIJ C11 H11 SING N N 46 
RIJ C11 H12 SING N N 47 
RIJ C3  H13 SING N N 48 
RIJ C3  H14 SING N N 49 
RIJ C23 H15 SING N N 50 
RIJ C23 H16 SING N N 51 
RIJ C2  H17 SING N N 52 
RIJ C2  H18 SING N N 53 
RIJ N   H19 SING N N 54 
RIJ C   H20 SING N N 55 
RIJ C   H21 SING N N 56 
RIJ C   H22 SING N N 57 
# 
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 
RIJ SMILES           ACDLabs              12.01 "CNC(=O)CN1Cc2ccc(Cl)cc2C2(CC(=O)N(C2=O)c2cncc3ccccc32)C1"                                                                                                                    
RIJ InChI            InChI                1.06  "InChI=1S/C24H21ClN4O3/c1-26-21(30)13-28-12-16-6-7-17(25)8-19(16)24(14-28)9-22(31)29(23(24)32)20-11-27-10-15-4-2-3-5-18(15)20/h2-8,10-11H,9,12-14H2,1H3,(H,26,30)/t24-/m1/s1" 
RIJ InChIKey         InChI                1.06  UQYRJVFIAXFIFV-XMMPIXPASA-N                                                                                                                                                   
RIJ SMILES_CANONICAL CACTVS               3.385 "CNC(=O)CN1Cc2ccc(Cl)cc2[C@]3(C1)CC(=O)N(C3=O)c4cncc5ccccc45"                                                                                                                 
RIJ SMILES           CACTVS               3.385 "CNC(=O)CN1Cc2ccc(Cl)cc2[C]3(C1)CC(=O)N(C3=O)c4cncc5ccccc45"                                                                                                                  
RIJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)CN1Cc2ccc(cc2[C@]3(C1)CC(=O)N(C3=O)c4cncc5c4cccc5)Cl"                                                                                                                 
RIJ SMILES           "OpenEye OEToolkits" 2.0.7 "CNC(=O)CN1Cc2ccc(cc2C3(C1)CC(=O)N(C3=O)c4cncc5c4cccc5)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 
RIJ "SYSTEMATIC NAME" ACDLabs              12.01 "2-[(1'P,3'S)-6-chloro-1'-(isoquinolin-4-yl)-2',5'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide"                      
RIJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(4~{S})-6-chloranyl-1'-isoquinolin-4-yl-2',5'-bis(oxidanylidene)spiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-yl]-~{N}-methyl-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 
RIJ "Create component" 2023-08-22 RCSB 
RIJ "Initial release"  2023-11-08 RCSB 
# 
