data_RZF
# 
_chem_comp.id                                    RZF 
_chem_comp.name                                  "2-[(3'S)-6-chloro-1'-(6-chloroisoquinolin-4-yl)-1,2'-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 H20 Cl2 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                        483.347 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RZF 
_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        7GNI 
_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 
RZF N1  N1  N  0 1 N N N N N N -21.785 6.612 30.422 3.089  0.390  -0.315 N1  RZF 1  
RZF N3  N2  N  0 1 Y N N N N N -16.787 3.633 25.846 -2.949 4.267  0.698  N3  RZF 2  
RZF C4  C1  C  0 1 N N S N N N -21.736 4.561 29.014 1.099  0.107  1.104  C4  RZF 3  
RZF C5  C2  C  0 1 N N N N N N -22.268 3.866 27.734 0.615  0.138  2.569  C5  RZF 4  
RZF C6  C3  C  0 1 N N N N N N -21.316 4.361 26.644 -0.864 0.554  2.401  C6  RZF 5  
RZF C7  C4  C  0 1 N N N N N N -20.237 4.703 28.715 0.165  1.040  0.375  C7  RZF 6  
RZF C8  C5  C  0 1 Y N N N N N -18.793 4.697 26.703 -1.977 2.116  0.745  C8  RZF 7  
RZF C10 C6  C  0 1 Y N N N N N -16.305 4.829 25.533 -4.004 3.851  0.038  C10 RZF 8  
RZF C13 C7  C  0 1 Y N N N N N -17.143 8.465 25.695 -5.300 0.696  -1.360 C13 RZF 9  
RZF C15 C8  C  0 1 Y N N N N N -18.969 7.198 26.633 -3.184 0.252  -0.318 C15 RZF 10 
RZF C17 C9  C  0 1 Y N N N N N -21.997 3.800 30.317 0.980  -1.288 0.559  C17 RZF 11 
RZF C20 C10 C  0 1 Y N N N N N -22.077 2.405 32.731 0.778  -3.849 -0.492 C20 RZF 12 
RZF C21 C11 C  0 1 Y N N N N N -21.901 3.775 32.735 1.717  -2.978 -1.006 C21 RZF 13 
RZF C22 C12 C  0 1 Y N N N N N -21.853 4.482 31.536 1.827  -1.693 -0.479 C22 RZF 14 
RZF O2  O1  O  0 1 N N N N N N -21.224 6.477 32.599 3.406  -0.969 -2.044 O2  RZF 15 
RZF C23 C13 C  0 1 N N N N N N -21.604 5.931 31.582 2.826  -0.738 -1.001 C23 RZF 16 
RZF C2  C14 C  0 1 N N N N N N -21.722 8.062 30.406 3.941  1.417  -0.918 C2  RZF 17 
RZF C1  C15 C  0 1 N N N N N N -20.330 8.678 30.402 5.365  1.219  -0.465 C1  RZF 18 
RZF O   O2  O  0 1 N N N N N N -20.196 9.897 30.477 5.658  0.254  0.209  O   RZF 19 
RZF N   N3  N  0 1 N N N N N N -19.288 7.863 30.287 6.312  2.114  -0.808 N   RZF 20 
RZF C   C16 C  0 1 N N N N N N -17.949 8.353 30.014 7.696  1.921  -0.368 C   RZF 21 
RZF C19 C17 C  0 1 Y N N N N N -22.225 1.750 31.528 -0.048 -3.449 0.545  C19 RZF 22 
RZF CL1 CL1 CL 0 0 N N N N N N -22.371 0.018 31.524 -1.223 -4.553 1.188  CL1 RZF 23 
RZF C18 C18 C  0 1 Y N N N N N -22.214 2.424 30.320 0.053  -2.170 1.069  C18 RZF 24 
RZF C3  C19 C  0 1 N N N N N N -22.338 5.976 29.224 2.534  0.609  1.020  C3  RZF 25 
RZF O1  O3  O  0 1 N N N N N N -19.359 4.913 29.531 0.366  1.505  -0.728 O1  RZF 26 
RZF N2  N4  N  0 1 N N N N N N -20.055 4.587 27.371 -0.924 1.281  1.127  N2  RZF 27 
RZF C16 C20 C  0 1 Y N N N N N -18.275 5.987 26.374 -3.085 1.604  0.034  C16 RZF 28 
RZF C14 C21 C  0 1 Y N N N N N -18.387 8.391 26.304 -4.279 -0.184 -1.005 C14 RZF 29 
RZF CL  CL2 CL 0 0 N N N N N N -19.194 9.871 26.751 -4.402 -1.859 -1.444 CL  RZF 30 
RZF C12 C22 C  0 1 Y N N N N N -16.449 7.318 25.438 -5.236 2.016  -1.033 C12 RZF 31 
RZF C11 C23 C  0 1 Y N N N N N -16.987 6.052 25.770 -4.123 2.500  -0.326 C11 RZF 32 
RZF C9  C24 C  0 1 Y N N N N N -18.002 3.589 26.412 -1.959 3.460  1.053  C9  RZF 33 
RZF H1  H1  H  0 1 N N N N N N -23.303 4.171 27.521 0.694  -0.847 3.027  H1  RZF 34 
RZF H2  H2  H  0 1 N N N N N N -22.221 2.771 27.831 1.166  0.881  3.146  H2  RZF 35 
RZF H3  H3  H  0 1 N N N N N N -21.684 5.295 26.194 -1.502 -0.329 2.361  H3  RZF 36 
RZF H4  H4  H  0 1 N N N N N N -21.187 3.601 25.859 -1.169 1.204  3.221  H4  RZF 37 
RZF H5  H5  H  0 1 N N N N N N -15.331 4.875 25.068 -4.784 4.551  -0.227 H5  RZF 38 
RZF H6  H6  H  0 1 N N N N N N -16.726 9.424 25.426 -6.156 0.325  -1.904 H6  RZF 39 
RZF H7  H7  H  0 1 N N N N N N -19.949 7.177 27.086 -2.399 -0.440 -0.049 H7  RZF 40 
RZF H8  H8  H  0 1 N N N N N N -22.098 1.854 33.660 0.687  -4.845 -0.900 H8  RZF 41 
RZF H9  H9  H  0 1 N N N N N N -21.800 4.301 33.673 2.362  -3.290 -1.814 H9  RZF 42 
RZF H10 H10 H  0 1 N N N N N N -22.248 8.430 31.299 3.891  1.339  -2.004 H10 RZF 43 
RZF H11 H11 H  0 1 N N N N N N -22.245 8.410 29.503 3.595  2.404  -0.608 H11 RZF 44 
RZF H12 H12 H  0 1 N N N N N N -19.430 6.879 30.392 6.078  2.886  -1.347 H12 RZF 45 
RZF H13 H13 H  0 1 N N N N N N -17.251 7.504 29.962 7.732  1.904  0.721  H13 RZF 46 
RZF H14 H14 H  0 1 N N N N N N -17.944 8.891 29.055 8.073  0.975  -0.758 H14 RZF 47 
RZF H15 H15 H  0 1 N N N N N N -17.637 9.035 30.819 8.313  2.739  -0.739 H15 RZF 48 
RZF H16 H16 H  0 1 N N N N N N -22.371 1.892 29.394 -0.595 -1.865 1.877  H16 RZF 49 
RZF H17 H17 H  0 1 N N N N N N -22.106 6.599 28.347 3.142  0.078  1.752  H17 RZF 50 
RZF H18 H18 H  0 1 N N N N N N -23.429 5.889 29.334 2.553  1.675  1.245  H18 RZF 51 
RZF H19 H19 H  0 1 N N N N N N -15.475 7.378 24.975 -6.035 2.686  -1.315 H19 RZF 52 
RZF H20 H20 H  0 1 N N N N N N -18.399 2.616 26.662 -1.118 3.865  1.595  H20 RZF 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 
RZF C12 C13 DOUB Y N 1  
RZF C12 C11 SING Y N 2  
RZF C10 C11 DOUB Y N 3  
RZF C10 N3  SING Y N 4  
RZF C13 C14 SING Y N 5  
RZF C11 C16 SING Y N 6  
RZF N3  C9  DOUB Y N 7  
RZF C14 C15 DOUB Y N 8  
RZF C14 CL  SING N N 9  
RZF C16 C15 SING Y N 10 
RZF C16 C8  DOUB Y N 11 
RZF C9  C8  SING Y N 12 
RZF C6  N2  SING N N 13 
RZF C6  C5  SING N N 14 
RZF C8  N2  SING N N 15 
RZF N2  C7  SING N N 16 
RZF C5  C4  SING N N 17 
RZF C7  C4  SING N N 18 
RZF C7  O1  DOUB N N 19 
RZF C4  C3  SING N N 20 
RZF C4  C17 SING N N 21 
RZF C3  N1  SING N N 22 
RZF C   N   SING N N 23 
RZF N   C1  SING N N 24 
RZF C17 C18 DOUB Y N 25 
RZF C17 C22 SING Y N 26 
RZF C18 C19 SING Y N 27 
RZF C1  C2  SING N N 28 
RZF C1  O   DOUB N N 29 
RZF C2  N1  SING N N 30 
RZF N1  C23 SING N N 31 
RZF CL1 C19 SING N N 32 
RZF C19 C20 DOUB Y N 33 
RZF C22 C23 SING N N 34 
RZF C22 C21 DOUB Y N 35 
RZF C23 O2  DOUB N N 36 
RZF C20 C21 SING Y N 37 
RZF C5  H1  SING N N 38 
RZF C5  H2  SING N N 39 
RZF C6  H3  SING N N 40 
RZF C6  H4  SING N N 41 
RZF C10 H5  SING N N 42 
RZF C13 H6  SING N N 43 
RZF C15 H7  SING N N 44 
RZF C20 H8  SING N N 45 
RZF C21 H9  SING N N 46 
RZF C2  H10 SING N N 47 
RZF C2  H11 SING N N 48 
RZF N   H12 SING N N 49 
RZF C   H13 SING N N 50 
RZF C   H14 SING N N 51 
RZF C   H15 SING N N 52 
RZF C18 H16 SING N N 53 
RZF C3  H17 SING N N 54 
RZF C3  H18 SING N N 55 
RZF C12 H19 SING N N 56 
RZF C9  H20 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 
RZF SMILES           ACDLabs              12.01 "Clc1cc2c(cc1)cncc2N1CCC2(CN(CC(=O)NC)C(=O)c3ccc(Cl)cc32)C1=O"                                                                                                                     
RZF InChI            InChI                1.06  "InChI=1S/C24H20Cl2N4O3/c1-27-21(31)12-29-13-24(19-9-16(26)4-5-17(19)22(29)32)6-7-30(23(24)33)20-11-28-10-14-2-3-15(25)8-18(14)20/h2-5,8-11H,6-7,12-13H2,1H3,(H,27,31)/t24-/m1/s1" 
RZF InChIKey         InChI                1.06  JZJCSVMJFIAMQB-XMMPIXPASA-N                                                                                                                                                        
RZF SMILES_CANONICAL CACTVS               3.385 "CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4ccc(Cl)cc34)c5cc(Cl)ccc5C1=O"                                                                                                                    
RZF SMILES           CACTVS               3.385 "CNC(=O)CN1C[C]2(CCN(C2=O)c3cncc4ccc(Cl)cc34)c5cc(Cl)ccc5C1=O"                                                                                                                     
RZF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cc(cc4)Cl)c5cc(ccc5C1=O)Cl"                                                                                                                    
RZF SMILES           "OpenEye OEToolkits" 2.0.7 "CNC(=O)CN1CC2(CCN(C2=O)c3cncc4c3cc(cc4)Cl)c5cc(ccc5C1=O)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 
RZF "SYSTEMATIC NAME" ACDLabs              12.01 "2-[(3'S)-6-chloro-1'-(6-chloroisoquinolin-4-yl)-1,2'-dioxo-1H-spiro[isoquinoline-4,3'-pyrrolidin]-2(3H)-yl]-N-methylacetamide"                          
RZF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(4~{S})-6-chloranyl-1'-(6-chloranylisoquinolin-4-yl)-1,2'-bis(oxidanylidene)spiro[3~{H}-isoquinoline-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 
RZF "Create component" 2023-08-22 RCSB 
RZF "Initial release"  2023-11-08 RCSB 
# 
