data_UC7 # _chem_comp.id UC7 _chem_comp.name "2-butyl-6-(butylamino)-1H-benzo[de]isoquinoline-1,3(2H)-dione" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H24 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2022-08-16 _chem_comp.pdbx_modified_date 2022-10-21 _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 324.417 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UC7 _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 8DYC _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 UC7 C01 C1 C 0 1 N N N -28.199 -5.418 -8.079 8.416 0.737 0.484 C01 UC7 1 UC7 C02 C2 C 0 1 N N N -28.409 -6.861 -8.490 7.028 1.340 0.259 C02 UC7 2 UC7 C03 C3 C 0 1 N N N -29.184 -7.003 -9.792 5.976 0.231 0.309 C03 UC7 3 UC7 C04 C4 C 0 1 N N N -29.470 -8.473 -10.092 4.588 0.834 0.084 C04 UC7 4 UC7 C06 C5 C 0 1 Y N N -28.046 -9.413 -11.848 2.244 0.079 -0.046 C06 UC7 5 UC7 C07 C6 C 0 1 Y N N -27.184 -9.995 -10.909 1.854 1.391 -0.269 C07 UC7 6 UC7 C08 C7 C 0 1 Y N N -26.006 -10.685 -11.247 0.525 1.725 -0.450 C08 UC7 7 UC7 C09 C8 C 0 1 Y N N -25.591 -10.832 -12.570 -0.460 0.742 -0.412 C09 UC7 8 UC7 C10 C9 C 0 1 N N N -24.334 -11.546 -12.976 -1.880 1.057 -0.599 C10 UC7 9 UC7 C13 C10 C 0 1 N N N -22.747 -12.357 -14.755 -4.214 0.437 -0.748 C13 UC7 10 UC7 C14 C11 C 0 1 N N N -23.008 -13.851 -14.928 -4.848 0.760 0.607 C14 UC7 11 UC7 C15 C12 C 0 1 N N N -23.473 -14.137 -16.358 -6.319 1.131 0.406 C15 UC7 12 UC7 C16 C13 C 0 1 N N N -24.702 -15.020 -16.402 -6.953 1.454 1.761 C16 UC7 13 UC7 C17 C14 C 0 1 N N N -24.782 -11.080 -15.380 -2.487 -1.209 -0.343 C17 UC7 14 UC7 C19 C15 C 0 1 Y N N -26.045 -10.354 -15.046 -1.085 -1.604 -0.147 C19 UC7 15 UC7 C20 C16 C 0 1 Y N N -26.870 -9.786 -16.009 -0.713 -2.922 0.075 C20 UC7 16 UC7 C21 C17 C 0 1 Y N N -28.048 -9.124 -15.650 0.624 -3.249 0.256 C21 UC7 17 UC7 C22 C18 C 0 1 Y N N -28.460 -8.986 -14.316 1.609 -2.289 0.209 C22 UC7 18 UC7 C23 C19 C 0 1 Y N N -27.687 -9.521 -13.285 1.269 -0.946 -0.007 C23 UC7 19 UC7 C24 C20 C 0 1 Y N N -26.442 -10.233 -13.627 -0.086 -0.604 -0.186 C24 UC7 20 UC7 N05 N1 N 0 1 N N N -29.193 -8.778 -11.482 3.580 -0.228 0.132 N05 UC7 21 UC7 N12 N2 N 0 1 N N N -23.975 -11.655 -14.354 -2.806 0.082 -0.556 N12 UC7 22 UC7 O11 O1 O 0 1 N N N -23.607 -12.055 -12.100 -2.223 2.208 -0.795 O11 UC7 23 UC7 O18 O2 O 0 1 N N N -24.448 -11.183 -16.579 -3.363 -2.052 -0.314 O18 UC7 24 UC7 H1 H1 H 0 1 N N N -27.635 -5.383 -7.135 8.624 0.004 -0.296 H1 UC7 25 UC7 H2 H2 H 0 1 N N N -27.634 -4.892 -8.863 9.166 1.527 0.449 H2 UC7 26 UC7 H3 H3 H 0 1 N N N -29.175 -4.930 -7.941 8.448 0.249 1.458 H3 UC7 27 UC7 H4 H4 H 0 1 N N N -28.966 -7.375 -7.693 6.820 2.073 1.039 H4 UC7 28 UC7 H5 H5 H 0 1 N N N -27.425 -7.337 -8.614 6.997 1.828 -0.715 H5 UC7 29 UC7 H6 H6 H 0 1 N N N -28.591 -6.575 -10.614 6.184 -0.502 -0.471 H6 UC7 30 UC7 H7 H7 H 0 1 N N N -30.137 -6.460 -9.706 6.007 -0.257 1.283 H7 UC7 31 UC7 H8 H8 H 0 1 N N N -30.528 -8.685 -9.880 4.380 1.567 0.864 H8 UC7 32 UC7 H9 H9 H 0 1 N N N -28.835 -9.102 -9.451 4.557 1.322 -0.890 H9 UC7 33 UC7 H10 H10 H 0 1 N N N -27.439 -9.909 -9.863 2.604 2.168 -0.301 H10 UC7 34 UC7 H11 H11 H 0 1 N N N -25.405 -11.114 -10.459 0.248 2.755 -0.622 H11 UC7 35 UC7 H12 H12 H 0 1 N N N -21.980 -12.212 -13.980 -4.742 -0.400 -1.206 H12 UC7 36 UC7 H13 H13 H 0 1 N N N -22.389 -11.941 -15.708 -4.284 1.309 -1.398 H13 UC7 37 UC7 H14 H14 H 0 1 N N N -23.788 -14.169 -14.220 -4.779 -0.112 1.257 H14 UC7 38 UC7 H15 H15 H 0 1 N N N -22.081 -14.409 -14.728 -4.321 1.597 1.064 H15 UC7 39 UC7 H16 H16 H 0 1 N N N -22.658 -14.639 -16.900 -6.388 2.003 -0.244 H16 UC7 40 UC7 H17 H17 H 0 1 N N N -23.707 -13.182 -16.851 -6.846 0.294 -0.052 H17 UC7 41 UC7 H18 H18 H 0 1 N N N -24.992 -15.193 -17.449 -6.884 0.582 2.411 H18 UC7 42 UC7 H19 H19 H 0 1 N N N -24.479 -15.983 -15.919 -6.426 2.291 2.218 H19 UC7 43 UC7 H20 H20 H 0 1 N N N -25.528 -14.525 -15.870 -8.001 1.718 1.618 H20 UC7 44 UC7 H21 H21 H 0 1 N N N -26.597 -9.857 -17.051 -1.467 -3.695 0.117 H21 UC7 45 UC7 H22 H22 H 0 1 N N N -28.665 -8.702 -16.430 0.897 -4.280 0.428 H22 UC7 46 UC7 H23 H23 H 0 1 N N N -29.378 -8.465 -14.087 2.643 -2.568 0.354 H23 UC7 47 UC7 H24 H24 H 0 1 N N N -29.203 -7.906 -11.971 3.851 -1.146 0.287 H24 UC7 48 # 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 UC7 O18 C17 DOUB N N 1 UC7 C16 C15 SING N N 2 UC7 C15 C14 SING N N 3 UC7 C20 C21 SING Y N 4 UC7 C20 C19 DOUB Y N 5 UC7 C21 C22 DOUB Y N 6 UC7 C17 C19 SING N N 7 UC7 C17 N12 SING N N 8 UC7 C19 C24 SING Y N 9 UC7 C14 C13 SING N N 10 UC7 C13 N12 SING N N 11 UC7 N12 C10 SING N N 12 UC7 C22 C23 SING Y N 13 UC7 C24 C23 DOUB Y N 14 UC7 C24 C09 SING Y N 15 UC7 C23 C06 SING Y N 16 UC7 C10 C09 SING N N 17 UC7 C10 O11 DOUB N N 18 UC7 C09 C08 DOUB Y N 19 UC7 C06 N05 SING N N 20 UC7 C06 C07 DOUB Y N 21 UC7 N05 C04 SING N N 22 UC7 C08 C07 SING Y N 23 UC7 C04 C03 SING N N 24 UC7 C03 C02 SING N N 25 UC7 C02 C01 SING N N 26 UC7 C01 H1 SING N N 27 UC7 C01 H2 SING N N 28 UC7 C01 H3 SING N N 29 UC7 C02 H4 SING N N 30 UC7 C02 H5 SING N N 31 UC7 C03 H6 SING N N 32 UC7 C03 H7 SING N N 33 UC7 C04 H8 SING N N 34 UC7 C04 H9 SING N N 35 UC7 C07 H10 SING N N 36 UC7 C08 H11 SING N N 37 UC7 C13 H12 SING N N 38 UC7 C13 H13 SING N N 39 UC7 C14 H14 SING N N 40 UC7 C14 H15 SING N N 41 UC7 C15 H16 SING N N 42 UC7 C15 H17 SING N N 43 UC7 C16 H18 SING N N 44 UC7 C16 H19 SING N N 45 UC7 C16 H20 SING N N 46 UC7 C20 H21 SING N N 47 UC7 C21 H22 SING N N 48 UC7 C22 H23 SING N N 49 UC7 N05 H24 SING N N 50 # 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 UC7 SMILES ACDLabs 12.01 "O=C1c2ccc(NCCCC)c3cccc(C(=O)N1CCCC)c32" UC7 InChI InChI 1.06 "InChI=1S/C20H24N2O2/c1-3-5-12-21-17-11-10-16-18-14(17)8-7-9-15(18)19(23)22(20(16)24)13-6-4-2/h7-11,21H,3-6,12-13H2,1-2H3" UC7 InChIKey InChI 1.06 DXWHZJXKTHGHQF-UHFFFAOYSA-N UC7 SMILES_CANONICAL CACTVS 3.385 "CCCCNc1ccc2C(=O)N(CCCC)C(=O)c3cccc1c23" UC7 SMILES CACTVS 3.385 "CCCCNc1ccc2C(=O)N(CCCC)C(=O)c3cccc1c23" UC7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCNc1ccc2c3c1cccc3C(=O)N(C2=O)CCCC" UC7 SMILES "OpenEye OEToolkits" 2.0.7 "CCCCNc1ccc2c3c1cccc3C(=O)N(C2=O)CCCC" # 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 UC7 "SYSTEMATIC NAME" ACDLabs 12.01 "2-butyl-6-(butylamino)-1H-benzo[de]isoquinoline-1,3(2H)-dione" UC7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-butyl-6-(butylamino)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 UC7 "Create component" 2022-08-16 RCSB UC7 "Initial release" 2022-10-26 RCSB #