data_A1IVZ
# 
_chem_comp.id                                    A1IVZ 
_chem_comp.name                                  "2-[2-oxidanylidene-2-[(4R)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethyl]isoindole-1,3-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H22 N2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-05 
_chem_comp.pdbx_modified_date                    2025-05-30 
_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                        362.422 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IVZ 
_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        9HL3 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_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 
A1IVZ C1  C1  C 0 1 N N N N N N 179.281 178.106 179.692 5.730  0.863  0.959  C1  A1IVZ 1  
A1IVZ C2  C2  C 0 1 N N R N N N 180.547 177.280 179.507 4.538  0.800  0.002  C2  A1IVZ 2  
A1IVZ C3  C3  C 0 1 N N N N N N 181.373 177.775 178.328 3.497  1.837  0.425  C3  A1IVZ 3  
A1IVZ C5  C4  C 0 1 N N N N N N 183.699 178.072 179.115 2.557  1.706  -1.895 C5  A1IVZ 4  
A1IVZ C6  C5  C 0 1 N N N N N N 183.259 177.038 176.864 1.190  2.698  -0.047 C6  A1IVZ 5  
A1IVZ C8  C6  C 0 1 N N N N N N 183.861 175.205 179.422 0.374  0.120  0.142  C8  A1IVZ 6  
A1IVZ O9  O1  O 0 1 N N N N N N 184.960 175.661 179.132 -0.028 -0.926 0.606  O9  A1IVZ 7  
A1IVZ C10 C7  C 0 1 N N N N N N 183.822 173.977 180.323 -0.599 1.224  -0.183 C10 A1IVZ 8  
A1IVZ C12 C8  C 0 1 N N N N N N 181.924 172.919 181.586 -2.720 0.720  1.015  C12 A1IVZ 9  
A1IVZ C14 C9  C 0 1 Y N N N N N 181.028 173.351 182.657 -4.033 0.116  0.704  C14 A1IVZ 10 
A1IVZ C15 C10 C 0 1 Y N N N N N 179.992 172.703 183.310 -5.181 -0.133 1.438  C15 A1IVZ 11 
A1IVZ C16 C11 C 0 1 Y N N N N N 179.286 173.350 184.311 -6.271 -0.733 0.826  C16 A1IVZ 12 
A1IVZ C19 C12 C 0 1 Y N N N N N 181.359 174.644 183.003 -3.981 -0.240 -0.659 C19 A1IVZ 13 
A1IVZ C22 C13 C 0 1 Y N N N N N 181.432 175.073 178.932 2.576  -0.788 -0.012 C22 A1IVZ 14 
A1IVZ C23 C14 C 0 1 Y N N N N N 181.295 173.716 178.648 2.064  -2.080 0.011  C23 A1IVZ 15 
A1IVZ C24 C15 C 0 1 Y N N N N N 180.055 173.123 178.658 2.919  -3.161 0.083  C24 A1IVZ 16 
A1IVZ C25 C16 C 0 1 Y N N N N N 178.932 173.869 178.946 4.286  -2.957 0.134  C25 A1IVZ 17 
A1IVZ C26 C17 C 0 1 Y N N N N N 179.051 175.211 179.226 4.797  -1.675 0.110  C26 A1IVZ 18 
A1IVZ C27 C18 C 0 1 Y N N N N N 180.300 175.817 179.225 3.946  -0.584 0.036  C27 A1IVZ 19 
A1IVZ C17 C19 C 0 1 Y N N N N N 179.617 174.644 184.659 -6.220 -1.082 -0.510 C17 A1IVZ 20 
A1IVZ C18 C20 C 0 1 Y N N N N N 180.653 175.290 184.004 -5.078 -0.838 -1.257 C18 A1IVZ 21 
A1IVZ C20 C21 C 0 1 N N N N N N 182.476 175.074 182.161 -2.638 0.159  -1.130 C20 A1IVZ 22 
A1IVZ C4  C22 C 0 1 N N N N N N 182.774 177.140 178.315 2.223  1.627  -0.404 C4  A1IVZ 23 
A1IVZ N11 N1  N 0 1 N N N N N N 182.766 173.996 181.332 -1.968 0.708  -0.101 N11 A1IVZ 24 
A1IVZ N7  N2  N 0 1 N N N N N N 182.701 175.772 178.947 1.691  0.296  -0.082 N7  A1IVZ 25 
A1IVZ O13 O2  O 0 1 N N N N N N 181.965 171.848 180.998 -2.379 1.158  2.095  O13 A1IVZ 26 
A1IVZ O21 O3  O 0 1 N N N N N N 183.065 176.145 182.149 -2.211 0.015  -2.258 O21 A1IVZ 27 
A1IVZ H31 H1  H 0 1 N N N N N N 178.712 177.719 180.551 5.395  0.641  1.972  H31 A1IVZ 28 
A1IVZ H29 H2  H 0 1 N N N N N N 179.552 179.156 179.875 6.479  0.131  0.655  H29 A1IVZ 29 
A1IVZ H30 H3  H 0 1 N N N N N N 178.664 178.039 178.784 6.166  1.862  0.931  H30 A1IVZ 30 
A1IVZ H28 H4  H 0 1 N N N N N N 181.155 177.365 180.420 4.876  1.023  -1.010 H28 A1IVZ 31 
A1IVZ H32 H5  H 0 1 N N N N N N 181.477 178.868 178.398 3.268  1.713  1.484  H32 A1IVZ 32 
A1IVZ H33 H6  H 0 1 N N N N N N 180.854 177.515 177.394 3.888  2.839  0.251  H33 A1IVZ 33 
A1IVZ H36 H7  H 0 1 N N N N N N 183.343 178.139 180.154 2.964  2.691  -2.125 H36 A1IVZ 34 
A1IVZ H35 H8  H 0 1 N N N N N N 184.723 177.671 179.103 3.293  0.941  -2.144 H35 A1IVZ 35 
A1IVZ H34 H9  H 0 1 N N N N N N 183.693 179.074 178.660 1.651  1.543  -2.479 H34 A1IVZ 36 
A1IVZ H37 H10 H 0 1 N N N N N N 184.261 176.585 176.843 1.668  3.678  -0.046 H37 A1IVZ 37 
A1IVZ H39 H11 H 0 1 N N N N N N 182.562 176.413 176.288 0.386  2.687  -0.783 H39 A1IVZ 38 
A1IVZ H38 H12 H 0 1 N N N N N N 183.302 178.044 176.420 0.781  2.493  0.942  H38 A1IVZ 39 
A1IVZ H41 H13 H 0 1 N N N N N N 183.674 173.091 179.689 -0.475 2.040  0.529  H41 A1IVZ 40 
A1IVZ H40 H14 H 0 1 N N N N N N 184.790 173.900 180.841 -0.409 1.590  -1.192 H40 A1IVZ 41 
A1IVZ H42 H15 H 0 1 N N N N N N 179.734 171.690 183.038 -5.227 0.137  2.483  H42 A1IVZ 42 
A1IVZ H43 H16 H 0 1 N N N N N N 178.478 172.843 184.818 -7.167 -0.928 1.398  H43 A1IVZ 43 
A1IVZ H46 H17 H 0 1 N N N N N N 182.170 173.126 178.418 0.997  -2.238 -0.029 H46 A1IVZ 44 
A1IVZ H47 H18 H 0 1 N N N N N N 179.960 172.070 178.440 2.522  -4.165 0.100  H47 A1IVZ 45 
A1IVZ H48 H19 H 0 1 N N N N N N 177.959 173.400 178.952 4.956  -3.802 0.192  H48 A1IVZ 46 
A1IVZ H49 H20 H 0 1 N N N N N N 178.170 175.795 179.447 5.865  -1.521 0.150  H49 A1IVZ 47 
A1IVZ H44 H21 H 0 1 N N N N N N 179.070 175.152 185.440 -7.076 -1.549 -0.975 H44 A1IVZ 48 
A1IVZ H45 H22 H 0 1 N N N N N N 180.911 176.303 184.276 -5.044 -1.113 -2.301 H45 A1IVZ 49 
# 
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 
A1IVZ C6  C4  SING N N 1  
A1IVZ C4  C3  SING N N 2  
A1IVZ C4  N7  SING N N 3  
A1IVZ C4  C5  SING N N 4  
A1IVZ C3  C2  SING N N 5  
A1IVZ C23 C24 DOUB Y N 6  
A1IVZ C23 C22 SING Y N 7  
A1IVZ C24 C25 SING Y N 8  
A1IVZ C22 N7  SING N N 9  
A1IVZ C22 C27 DOUB Y N 10 
A1IVZ C25 C26 DOUB Y N 11 
A1IVZ N7  C8  SING N N 12 
A1IVZ O9  C8  DOUB N N 13 
A1IVZ C27 C26 SING Y N 14 
A1IVZ C27 C2  SING N N 15 
A1IVZ C8  C10 SING N N 16 
A1IVZ C2  C1  SING N N 17 
A1IVZ C10 N11 SING N N 18 
A1IVZ O13 C12 DOUB N N 19 
A1IVZ N11 C12 SING N N 20 
A1IVZ N11 C20 SING N N 21 
A1IVZ C12 C14 SING N N 22 
A1IVZ O21 C20 DOUB N N 23 
A1IVZ C20 C19 SING N N 24 
A1IVZ C14 C19 DOUB Y N 25 
A1IVZ C14 C15 SING Y N 26 
A1IVZ C19 C18 SING Y N 27 
A1IVZ C15 C16 DOUB Y N 28 
A1IVZ C18 C17 DOUB Y N 29 
A1IVZ C16 C17 SING Y N 30 
A1IVZ C1  H31 SING N N 31 
A1IVZ C1  H29 SING N N 32 
A1IVZ C1  H30 SING N N 33 
A1IVZ C2  H28 SING N N 34 
A1IVZ C3  H32 SING N N 35 
A1IVZ C3  H33 SING N N 36 
A1IVZ C5  H36 SING N N 37 
A1IVZ C5  H35 SING N N 38 
A1IVZ C5  H34 SING N N 39 
A1IVZ C6  H37 SING N N 40 
A1IVZ C6  H39 SING N N 41 
A1IVZ C6  H38 SING N N 42 
A1IVZ C10 H41 SING N N 43 
A1IVZ C10 H40 SING N N 44 
A1IVZ C15 H42 SING N N 45 
A1IVZ C16 H43 SING N N 46 
A1IVZ C23 H46 SING N N 47 
A1IVZ C24 H47 SING N N 48 
A1IVZ C25 H48 SING N N 49 
A1IVZ C26 H49 SING N N 50 
A1IVZ C17 H44 SING N N 51 
A1IVZ C18 H45 SING N N 52 
# 
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 
A1IVZ InChI            InChI                1.06  "InChI=1S/C22H22N2O3/c1-14-12-22(2,3)24(18-11-7-6-8-15(14)18)19(25)13-23-20(26)16-9-4-5-10-17(16)21(23)27/h4-11,14H,12-13H2,1-3H3/t14-/m1/s1" 
A1IVZ InChIKey         InChI                1.06  KDDHBJICVBONAX-CQSZACIVSA-N                                                                                                                   
A1IVZ SMILES_CANONICAL CACTVS               3.385 "C[C@@H]1CC(C)(C)N(C(=O)CN2C(=O)c3ccccc3C2=O)c4ccccc14"                                                                                       
A1IVZ SMILES           CACTVS               3.385 "C[CH]1CC(C)(C)N(C(=O)CN2C(=O)c3ccccc3C2=O)c4ccccc14"                                                                                         
A1IVZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1CC(N(c2c1cccc2)C(=O)CN3C(=O)c4ccccc4C3=O)(C)C"                                                                                       
A1IVZ SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CC(N(c2c1cccc2)C(=O)CN3C(=O)c4ccccc4C3=O)(C)C"                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1IVZ 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "2-[2-oxidanylidene-2-[(4~{R})-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethyl]isoindole-1,3-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IVZ "Create component" 2024-12-05 PDBE 
A1IVZ "Modify name"      2024-12-15 PDBE 
A1IVZ "Initial release"  2025-06-04 RCSB 
# 
