data_JJY # _chem_comp.id JJY _chem_comp.name "3,4,6,7-tetrahydroacridine-1,8(2H,5H)-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H13 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-11 _chem_comp.pdbx_modified_date 2018-10-05 _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 215.248 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JJY _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 5QFP _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 JJY C10 C1 C 0 1 N N N 43.904 -17.324 -30.419 -3.621 1.036 -0.419 C10 JJY 1 JJY C15 C2 C 0 1 Y N N 42.225 -16.290 -26.771 0.000 -1.092 -0.002 C15 JJY 2 JJY O01 O1 O 0 1 N N N 41.355 -15.231 -24.362 2.548 -2.279 0.130 O01 JJY 3 JJY C02 C3 C 0 1 N N N 42.503 -15.422 -24.536 2.486 -1.086 -0.073 C02 JJY 4 JJY C03 C4 C 0 1 N N N 43.517 -14.982 -23.435 3.731 -0.275 -0.370 C03 JJY 5 JJY C04 C5 C 0 1 N N N 44.649 -15.894 -23.393 3.620 1.036 0.421 C04 JJY 6 JJY C05 C6 C 0 1 N N N 45.250 -16.062 -24.726 2.428 1.839 -0.091 C05 JJY 7 JJY C06 C7 C 0 1 Y N N 44.357 -16.311 -25.812 1.160 1.026 -0.041 C06 JJY 8 JJY N07 N1 N 0 1 Y N N 44.809 -16.815 -26.851 0.000 1.657 -0.000 N07 JJY 9 JJY C08 C8 C 0 1 Y N N 44.063 -17.084 -27.914 -1.160 1.026 0.039 C08 JJY 10 JJY C09 C9 C 0 1 N N N 44.659 -17.682 -29.145 -2.428 1.838 0.091 C09 JJY 11 JJY C11 C10 C 0 1 N N N 42.556 -17.859 -30.354 -3.730 -0.275 0.372 C11 JJY 12 JJY C12 C11 C 0 1 N N N 41.833 -17.224 -29.152 -2.486 -1.086 0.073 C12 JJY 13 JJY O13 O2 O 0 1 N N N 40.649 -17.228 -29.194 -2.548 -2.280 -0.129 O13 JJY 14 JJY C14 C12 C 0 1 Y N N 42.732 -16.807 -27.924 -1.197 -0.371 0.037 C14 JJY 15 JJY C16 C13 C 0 1 Y N N 43.046 -16.023 -25.736 1.197 -0.371 -0.040 C16 JJY 16 JJY H102 H1 H 0 0 N N N 44.426 -17.753 -31.287 -4.533 1.617 -0.287 H102 JJY 17 JJY H101 H2 H 0 0 N N N 43.859 -16.230 -30.522 -3.483 0.812 -1.477 H101 JJY 18 JJY H151 H3 H 0 0 N N N 41.166 -16.094 -26.686 0.000 -2.172 -0.002 H151 JJY 19 JJY H032 H4 H 0 0 N N N 43.878 -13.967 -23.659 4.617 -0.825 -0.053 H032 JJY 20 JJY H031 H5 H 0 0 N N N 43.013 -14.984 -22.457 3.788 -0.060 -1.437 H031 JJY 21 JJY H042 H6 H 0 0 N N N 44.307 -16.874 -23.028 3.481 0.812 1.478 H042 JJY 22 JJY H041 H7 H 0 0 N N N 45.408 -15.492 -22.706 4.533 1.618 0.289 H041 JJY 23 JJY H052 H8 H 0 0 N N N 45.950 -16.909 -24.670 2.305 2.729 0.526 H052 JJY 24 JJY H051 H9 H 0 0 N N N 45.806 -15.142 -24.958 2.616 2.141 -1.121 H051 JJY 25 JJY H091 H10 H 0 0 N N N 44.659 -18.777 -29.036 -2.306 2.729 -0.526 H091 JJY 26 JJY H092 H11 H 0 0 N N N 45.694 -17.323 -29.241 -2.615 2.142 1.121 H092 JJY 27 JJY H111 H12 H 0 0 N N N 42.016 -17.617 -31.281 -3.786 -0.060 1.439 H111 JJY 28 JJY H112 H13 H 0 0 N N N 42.596 -18.951 -30.228 -4.616 -0.825 0.056 H112 JJY 29 # 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 JJY C10 C11 SING N N 1 JJY C10 C09 SING N N 2 JJY C11 C12 SING N N 3 JJY O13 C12 DOUB N N 4 JJY C12 C14 SING N N 5 JJY C09 C08 SING N N 6 JJY C14 C08 DOUB Y N 7 JJY C14 C15 SING Y N 8 JJY C08 N07 SING Y N 9 JJY N07 C06 DOUB Y N 10 JJY C15 C16 DOUB Y N 11 JJY C06 C16 SING Y N 12 JJY C06 C05 SING N N 13 JJY C16 C02 SING N N 14 JJY C05 C04 SING N N 15 JJY C02 O01 DOUB N N 16 JJY C02 C03 SING N N 17 JJY C03 C04 SING N N 18 JJY C10 H102 SING N N 19 JJY C10 H101 SING N N 20 JJY C15 H151 SING N N 21 JJY C03 H032 SING N N 22 JJY C03 H031 SING N N 23 JJY C04 H042 SING N N 24 JJY C04 H041 SING N N 25 JJY C05 H052 SING N N 26 JJY C05 H051 SING N N 27 JJY C09 H091 SING N N 28 JJY C09 H092 SING N N 29 JJY C11 H111 SING N N 30 JJY C11 H112 SING N N 31 # 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 JJY SMILES ACDLabs 12.01 "C2CC(c3cc1C(=O)CCCc1nc3C2)=O" JJY InChI InChI 1.03 "InChI=1S/C13H13NO2/c15-12-5-1-3-10-8(12)7-9-11(14-10)4-2-6-13(9)16/h7H,1-6H2" JJY InChIKey InChI 1.03 ANTYWKFHKPMJLE-UHFFFAOYSA-N JJY SMILES_CANONICAL CACTVS 3.385 "O=C1CCCc2nc3CCCC(=O)c3cc12" JJY SMILES CACTVS 3.385 "O=C1CCCc2nc3CCCC(=O)c3cc12" JJY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1c2c(nc3c1C(=O)CCC3)CCCC2=O" JJY SMILES "OpenEye OEToolkits" 2.0.6 "c1c2c(nc3c1C(=O)CCC3)CCCC2=O" # 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 JJY "SYSTEMATIC NAME" ACDLabs 12.01 "3,4,6,7-tetrahydroacridine-1,8(2H,5H)-dione" JJY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 2,3,4,5,6,7-hexahydroacridine-1,8-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 JJY "Create component" 2018-09-11 RCSB JJY "Initial release" 2018-10-10 RCSB #