data_AQV # _chem_comp.id AQV _chem_comp.name "2-{2-oxo-2-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1(2H)-yl]ethyl}-1H-isoindole-1,3(2H)-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 2017-07-24 _chem_comp.pdbx_modified_date 2017-10-13 _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 AQV _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 5WJ9 _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.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 AQV C1 C1 C 0 1 Y N N 52.897 71.134 49.018 3.988 0.236 0.654 C1 AQV 1 AQV C2 C2 C 0 1 Y N N 53.406 72.293 49.757 5.089 0.835 1.246 C2 AQV 2 AQV C3 C3 C 0 1 Y N N 54.483 72.132 50.672 6.225 1.080 0.491 C3 AQV 3 AQV C4 C4 C 0 1 Y N N 55.065 70.838 50.870 6.267 0.733 -0.846 C4 AQV 4 AQV C5 C5 C 0 1 Y N N 54.564 69.697 50.144 5.174 0.133 -1.451 C5 AQV 5 AQV C6 C6 C 0 1 Y N N 53.463 69.867 49.208 4.031 -0.119 -0.709 C6 AQV 6 AQV N1 N1 N 0 1 N N N 51.804 69.681 47.680 1.969 -0.706 0.107 N1 AQV 7 AQV N2 N2 N 0 1 N N N 52.705 68.370 44.817 -1.692 -0.293 0.088 N2 AQV 8 AQV O1 O1 O 0 1 N N N 50.732 67.246 45.364 0.031 0.941 -0.568 O1 AQV 9 AQV C7 C7 C 0 1 N N N 51.852 70.977 48.058 2.647 -0.160 1.133 C7 AQV 10 AQV C8 C8 C 0 1 N N N 52.729 68.983 48.338 2.717 -0.724 -1.011 C8 AQV 11 AQV C9 C9 C 0 1 N N N 50.843 69.131 46.699 0.600 -1.219 0.197 C9 AQV 12 AQV C10 C10 C 0 1 N N N 51.425 68.171 45.576 -0.373 -0.112 -0.122 C10 AQV 13 AQV C11 C11 C 0 1 N N N 53.201 67.460 43.786 -2.222 -1.627 0.405 C11 AQV 14 AQV C12 C12 C 0 1 N N N 54.731 67.167 43.865 -3.489 -1.839 -0.433 C12 AQV 15 AQV C13 C13 C 0 1 N N S 55.496 67.860 44.965 -4.536 -0.807 -0.015 C13 AQV 16 AQV C14 C14 C 0 1 Y N N 54.993 69.313 45.175 -3.949 0.580 -0.040 C14 AQV 17 AQV C15 C15 C 0 1 Y N N 53.587 69.549 45.086 -2.580 0.788 0.014 C15 AQV 18 AQV O2 O2 O 0 1 N N N 52.962 67.556 48.196 2.367 -1.157 -2.091 O2 AQV 19 AQV O3 O3 O 0 1 N N N 51.039 71.997 47.583 2.225 -0.013 2.262 O3 AQV 20 AQV C16 C16 C 0 1 Y N N 53.098 70.887 45.243 -2.072 2.082 -0.001 C16 AQV 21 AQV C17 C17 C 0 1 Y N N 53.984 71.941 45.507 -2.930 3.161 -0.077 C17 AQV 22 AQV C18 C18 C 0 1 Y N N 55.392 71.692 45.589 -4.296 2.952 -0.139 C18 AQV 23 AQV C19 C19 C 0 1 Y N N 55.889 70.369 45.418 -4.803 1.668 -0.118 C19 AQV 24 AQV C20 C20 C 0 1 N N N 55.375 67.016 46.298 -5.722 -0.871 -0.980 C20 AQV 25 AQV C22 C21 C 0 1 N N N 52.861 68.161 42.448 -2.566 -1.707 1.894 C22 AQV 26 AQV C21 C22 C 0 1 N N N 52.515 66.021 43.727 -1.183 -2.694 0.054 C21 AQV 27 AQV H1 H1 H 0 1 N N N 52.964 73.267 49.607 5.061 1.109 2.290 H1 AQV 28 AQV H2 H2 H 0 1 N N N 54.862 72.984 51.217 7.084 1.547 0.951 H2 AQV 29 AQV H3 H3 H 0 1 N N N 55.882 70.716 51.566 7.159 0.929 -1.423 H3 AQV 30 AQV H4 H4 H 0 1 N N N 55.004 68.722 50.294 5.213 -0.137 -2.496 H4 AQV 31 AQV H5 H5 H 0 1 N N N 50.364 69.981 46.192 0.469 -2.033 -0.515 H5 AQV 32 AQV H6 H6 H 0 1 N N N 50.085 68.564 47.260 0.415 -1.585 1.207 H6 AQV 33 AQV H7 H7 H 0 1 N N N 54.856 66.083 44.003 -3.253 -1.712 -1.490 H7 AQV 34 AQV H8 H8 H 0 1 N N N 55.178 67.469 42.906 -3.877 -2.843 -0.262 H8 AQV 35 AQV H9 H9 H 0 1 N N N 56.559 67.900 44.686 -4.882 -1.033 0.993 H9 AQV 36 AQV H10 H10 H 0 1 N N N 52.040 71.085 45.157 -1.005 2.244 0.047 H10 AQV 37 AQV H11 H11 H 0 1 N N N 53.604 72.942 45.649 -2.536 4.166 -0.087 H11 AQV 38 AQV H12 H12 H 0 1 N N N 56.075 72.506 45.780 -4.968 3.796 -0.200 H12 AQV 39 AQV H13 H13 H 0 1 N N N 56.950 70.177 45.475 -5.871 1.511 -0.163 H13 AQV 40 AQV H14 H14 H 0 1 N N N 55.932 67.519 47.103 -6.160 -1.868 -0.952 H14 AQV 41 AQV H15 H15 H 0 1 N N N 54.316 66.931 46.583 -6.470 -0.136 -0.685 H15 AQV 42 AQV H16 H16 H 0 1 N N N 55.793 66.012 46.135 -5.379 -0.654 -1.992 H16 AQV 43 AQV H17 H17 H 0 1 N N N 53.312 69.164 42.434 -2.986 -2.688 2.117 H17 AQV 44 AQV H18 H18 H 0 1 N N N 53.260 67.568 41.612 -1.662 -1.556 2.484 H18 AQV 45 AQV H19 H19 H 0 1 N N N 51.769 68.249 42.347 -3.294 -0.935 2.141 H19 AQV 46 AQV H20 H20 H 0 1 N N N 52.726 65.475 44.659 -0.769 -2.487 -0.933 H20 AQV 47 AQV H21 H21 H 0 1 N N N 51.428 66.138 43.608 -0.384 -2.681 0.794 H21 AQV 48 AQV H22 H22 H 0 1 N N N 52.919 65.457 42.873 -1.658 -3.675 0.049 H22 AQV 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 AQV C22 C11 SING N N 1 AQV C21 C11 SING N N 2 AQV C11 C12 SING N N 3 AQV C11 N2 SING N N 4 AQV C12 C13 SING N N 5 AQV N2 C15 SING N N 6 AQV N2 C10 SING N N 7 AQV C13 C14 SING N N 8 AQV C13 C20 SING N N 9 AQV C15 C14 DOUB Y N 10 AQV C15 C16 SING Y N 11 AQV C14 C19 SING Y N 12 AQV C16 C17 DOUB Y N 13 AQV O1 C10 DOUB N N 14 AQV C19 C18 DOUB Y N 15 AQV C17 C18 SING Y N 16 AQV C10 C9 SING N N 17 AQV C9 N1 SING N N 18 AQV O3 C7 DOUB N N 19 AQV N1 C7 SING N N 20 AQV N1 C8 SING N N 21 AQV C7 C1 SING N N 22 AQV O2 C8 DOUB N N 23 AQV C8 C6 SING N N 24 AQV C1 C6 DOUB Y N 25 AQV C1 C2 SING Y N 26 AQV C6 C5 SING Y N 27 AQV C2 C3 DOUB Y N 28 AQV C5 C4 DOUB Y N 29 AQV C3 C4 SING Y N 30 AQV C2 H1 SING N N 31 AQV C3 H2 SING N N 32 AQV C4 H3 SING N N 33 AQV C5 H4 SING N N 34 AQV C9 H5 SING N N 35 AQV C9 H6 SING N N 36 AQV C12 H7 SING N N 37 AQV C12 H8 SING N N 38 AQV C13 H9 SING N N 39 AQV C16 H10 SING N N 40 AQV C17 H11 SING N N 41 AQV C18 H12 SING N N 42 AQV C19 H13 SING N N 43 AQV C20 H14 SING N N 44 AQV C20 H15 SING N N 45 AQV C20 H16 SING N N 46 AQV C22 H17 SING N N 47 AQV C22 H18 SING N N 48 AQV C22 H19 SING N N 49 AQV C21 H20 SING N N 50 AQV C21 H21 SING N N 51 AQV C21 H22 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 AQV SMILES ACDLabs 12.01 "c12c(cccc1)C(N(C2=O)CC(N3c4c(C(CC3(C)C)C)cccc4)=O)=O" AQV InChI InChI 1.03 "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-/m0/s1" AQV InChIKey InChI 1.03 KDDHBJICVBONAX-AWEZNQCLSA-N AQV SMILES_CANONICAL CACTVS 3.385 "C[C@H]1CC(C)(C)N(C(=O)CN2C(=O)c3ccccc3C2=O)c4ccccc14" AQV SMILES CACTVS 3.385 "C[CH]1CC(C)(C)N(C(=O)CN2C(=O)c3ccccc3C2=O)c4ccccc14" AQV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]1CC(N(c2c1cccc2)C(=O)CN3C(=O)c4ccccc4C3=O)(C)C" AQV SMILES "OpenEye OEToolkits" 2.0.6 "CC1CC(N(c2c1cccc2)C(=O)CN3C(=O)c4ccccc4C3=O)(C)C" # 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 AQV "SYSTEMATIC NAME" ACDLabs 12.01 "2-{2-oxo-2-[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1(2H)-yl]ethyl}-1H-isoindole-1,3(2H)-dione" AQV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[2-oxidanylidene-2-[(4~{S})-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 AQV "Create component" 2017-07-24 RCSB AQV "Initial release" 2017-10-18 RCSB #