data_BBO # _chem_comp.id BBO _chem_comp.name "2-[3-(morpholin-4-yl)propyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H20 N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-31 _chem_comp.pdbx_modified_date 2019-05-10 _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 324.374 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BBO _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 6JAW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 BBO C10 C1 C 0 1 Y N N -10.306 9.943 1.532 -3.305 2.327 0.531 C10 BBO 1 BBO C13 C2 C 0 1 N N N -14.241 12.373 3.385 0.725 0.419 -1.558 C13 BBO 2 BBO C15 C3 C 0 1 N N N -16.094 12.327 5.082 3.174 0.462 -1.064 C15 BBO 3 BBO C17 C4 C 0 1 N N N -19.374 13.808 4.380 5.239 -1.085 1.679 C17 BBO 4 BBO C01 C5 C 0 1 Y N N -8.934 9.736 1.446 -4.573 2.162 1.075 C01 BBO 5 BBO C02 C6 C 0 1 Y N N -8.048 10.518 2.197 -5.159 0.932 1.163 C02 BBO 6 BBO C03 C7 C 0 1 Y N N -8.540 11.513 3.041 -4.479 -0.207 0.697 C03 BBO 7 BBO C04 C8 C 0 1 Y N N -7.689 12.321 3.812 -5.040 -1.495 0.766 C04 BBO 8 BBO C05 C9 C 0 1 Y N N -8.242 13.307 4.642 -4.340 -2.570 0.300 C05 BBO 9 BBO C06 C10 C 0 1 Y N N -9.603 13.503 4.723 -3.070 -2.431 -0.249 C06 BBO 10 BBO C07 C11 C 0 1 Y N N -10.422 12.717 3.972 -2.482 -1.178 -0.335 C07 BBO 11 BBO C08 C12 C 0 1 Y N N -9.906 11.718 3.127 -3.192 -0.053 0.142 C08 BBO 12 BBO C09 C13 C 0 1 Y N N -10.783 10.926 2.365 -2.601 1.229 0.059 C09 BBO 13 BBO C11 C14 C 0 1 N N N -12.288 11.147 2.460 -1.259 1.350 -0.530 C11 BBO 14 BBO C12 C15 C 0 1 N N N -11.921 12.938 4.064 -1.142 -0.977 -0.906 C12 BBO 15 BBO C14 C16 C 0 1 N N N -15.008 11.500 4.379 1.780 0.294 -0.456 C14 BBO 16 BBO C16 C17 C 0 1 N N N -18.364 12.654 4.460 4.214 -1.020 0.544 C16 BBO 17 BBO C18 C18 C 0 1 N N N -17.629 15.097 5.315 6.526 0.649 0.643 C18 BBO 18 BBO C19 C19 C 0 1 N N N -16.752 14.468 4.242 5.515 0.731 -0.503 C19 BBO 19 BBO N01 N1 N 0 1 N N N -12.809 12.142 3.311 -0.610 0.258 -0.976 N01 BBO 20 BBO N02 N2 N 0 1 N N N -16.980 13.025 4.156 4.187 0.342 -0.007 N02 BBO 21 BBO O01 O1 O 0 1 N N N -13.152 10.356 1.707 -0.733 2.443 -0.616 O01 BBO 22 BBO O02 O2 O 0 1 N N N -12.413 13.934 4.907 -0.513 -1.931 -1.323 O02 BBO 23 BBO O03 O3 O 0 1 N N N -18.971 15.030 4.943 6.517 -0.674 1.186 O03 BBO 24 BBO H1 H1 H 0 1 N N N -10.988 9.339 0.952 -2.869 3.313 0.470 H1 BBO 25 BBO H2 H2 H 0 1 N N N -14.399 13.424 3.668 0.801 1.401 -2.024 H2 BBO 26 BBO H3 H3 H 0 1 N N N -14.663 12.195 2.385 0.890 -0.354 -2.308 H3 BBO 27 BBO H4 H4 H 0 1 N N N -15.603 13.073 5.725 3.338 -0.311 -1.815 H4 BBO 28 BBO H5 H5 H 0 1 N N N -16.701 11.651 5.702 3.250 1.444 -1.531 H5 BBO 29 BBO H6 H6 H 0 1 N N N -19.596 13.986 3.317 4.930 -0.421 2.487 H6 BBO 30 BBO H7 H7 H 0 1 N N N -20.290 13.487 4.897 5.304 -2.107 2.053 H7 BBO 31 BBO H8 H8 H 0 1 N N N -8.548 8.966 0.795 -5.108 3.027 1.437 H8 BBO 32 BBO H9 H9 H 0 1 N N N -6.984 10.351 2.123 -6.146 0.833 1.592 H9 BBO 33 BBO H10 H10 H 0 1 N N N -6.619 12.184 3.766 -6.024 -1.633 1.188 H10 BBO 34 BBO H11 H11 H 0 1 N N N -7.584 13.928 5.232 -4.783 -3.553 0.360 H11 BBO 35 BBO H12 H12 H 0 1 N N N -10.012 14.265 5.370 -2.541 -3.301 -0.609 H12 BBO 36 BBO H13 H13 H 0 1 N N N -15.479 10.664 3.841 1.615 1.067 0.294 H13 BBO 37 BBO H14 H14 H 0 1 N N N -14.309 11.105 5.130 1.703 -0.688 0.010 H14 BBO 38 BBO H15 H15 H 0 1 N N N -18.675 11.878 3.745 4.495 -1.724 -0.240 H15 BBO 39 BBO H16 H16 H 0 1 N N N -18.392 12.245 5.481 3.228 -1.279 0.928 H16 BBO 40 BBO H17 H17 H 0 1 N N N -17.488 14.556 6.262 7.522 0.881 0.267 H17 BBO 41 BBO H18 H18 H 0 1 N N N -17.341 16.150 5.448 6.255 1.364 1.420 H18 BBO 42 BBO H19 H19 H 0 1 N N N -15.696 14.651 4.488 5.477 1.752 -0.883 H19 BBO 43 BBO H20 H20 H 0 1 N N N -16.987 14.928 3.271 5.817 0.056 -1.304 H20 BBO 44 # # 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 BBO C01 C10 DOUB Y N 1 BBO C01 C02 SING Y N 2 BBO C10 C09 SING Y N 3 BBO O01 C11 DOUB N N 4 BBO C02 C03 DOUB Y N 5 BBO C09 C11 SING N N 6 BBO C09 C08 DOUB Y N 7 BBO C11 N01 SING N N 8 BBO C03 C08 SING Y N 9 BBO C03 C04 SING Y N 10 BBO C08 C07 SING Y N 11 BBO N01 C13 SING N N 12 BBO N01 C12 SING N N 13 BBO C13 C14 SING N N 14 BBO C04 C05 DOUB Y N 15 BBO C07 C12 SING N N 16 BBO C07 C06 DOUB Y N 17 BBO C12 O02 DOUB N N 18 BBO N02 C19 SING N N 19 BBO N02 C16 SING N N 20 BBO N02 C15 SING N N 21 BBO C19 C18 SING N N 22 BBO C14 C15 SING N N 23 BBO C17 C16 SING N N 24 BBO C17 O03 SING N N 25 BBO C05 C06 SING Y N 26 BBO O03 C18 SING N N 27 BBO C10 H1 SING N N 28 BBO C13 H2 SING N N 29 BBO C13 H3 SING N N 30 BBO C15 H4 SING N N 31 BBO C15 H5 SING N N 32 BBO C17 H6 SING N N 33 BBO C17 H7 SING N N 34 BBO C01 H8 SING N N 35 BBO C02 H9 SING N N 36 BBO C04 H10 SING N N 37 BBO C05 H11 SING N N 38 BBO C06 H12 SING N N 39 BBO C14 H13 SING N N 40 BBO C14 H14 SING N N 41 BBO C16 H15 SING N N 42 BBO C16 H16 SING N N 43 BBO C18 H17 SING N N 44 BBO C18 H18 SING N N 45 BBO C19 H19 SING N N 46 BBO C19 H20 SING N N 47 # # 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 BBO SMILES ACDLabs 12.01 "c1c3c4c(cc1)cccc4C(=O)N(CCCN2CCOCC2)C3=O" BBO InChI InChI 1.03 "InChI=1S/C19H20N2O3/c22-18-15-6-1-4-14-5-2-7-16(17(14)15)19(23)21(18)9-3-8-20-10-12-24-13-11-20/h1-2,4-7H,3,8-13H2" BBO InChIKey InChI 1.03 GQPIEFFYGONFTJ-UHFFFAOYSA-N BBO SMILES_CANONICAL CACTVS 3.385 "O=C1N(CCCN2CCOCC2)C(=O)c3cccc4cccc1c34" BBO SMILES CACTVS 3.385 "O=C1N(CCCN2CCOCC2)C(=O)c3cccc4cccc1c34" BBO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2cccc3c2c(c1)C(=O)N(C3=O)CCCN4CCOCC4" BBO SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2cccc3c2c(c1)C(=O)N(C3=O)CCCN4CCOCC4" # # 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 BBO "SYSTEMATIC NAME" ACDLabs 12.01 "2-[3-(morpholin-4-yl)propyl]-1H-benzo[de]isoquinoline-1,3(2H)-dione" BBO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(3-morpholin-4-ylpropyl)benzo[de]isoquinoline-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 BBO "Create component" 2019-01-31 PDBJ BBO "Initial release" 2019-05-15 RCSB ##