data_575 # _chem_comp.id 575 _chem_comp.name "(4Z)-6-bromo-4-({[4-(pyrrolidin-1-ylmethyl)phenyl]amino}methylidene)isoquinoline-1,3(2H,4H)-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H20 Br N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-04-15 _chem_comp.pdbx_modified_date 2011-06-04 _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 426.306 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 575 _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 2ZM3 _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 575 C1 C1 C 0 1 Y N N 13.330 102.481 60.615 4.259 -1.964 0.662 C1 575 1 575 C2 C2 C 0 1 Y N N 12.098 102.090 60.085 2.972 -2.429 0.477 C2 575 2 575 C3 C3 C 0 1 Y N N 11.039 101.689 60.917 1.903 -1.541 0.507 C3 575 3 575 C4 C4 C 0 1 Y N N 11.257 101.692 62.303 2.134 -0.188 0.722 C4 575 4 575 C5 C5 C 0 1 Y N N 12.489 102.082 62.836 3.423 0.270 0.905 C5 575 5 575 C6 C6 C 0 1 Y N N 13.534 102.479 61.997 4.485 -0.616 0.876 C6 575 6 575 C7 C7 C 0 1 N N N 14.858 102.903 62.566 5.891 -0.112 1.077 C7 575 7 575 N1 N1 N 0 1 N N N 15.170 104.355 62.302 6.472 0.248 -0.224 N1 575 8 575 C8 C8 C 0 1 N N N 16.631 104.725 62.501 7.921 0.518 -0.099 C8 575 9 575 C9 C9 C 0 1 N N N 16.605 105.927 63.428 8.260 1.632 -1.107 C9 575 10 575 C10 C10 C 0 1 N N N 15.244 106.547 63.194 6.916 1.991 -1.781 C10 575 11 575 C11 C11 C 0 1 N N N 14.346 105.332 63.117 5.870 1.500 -0.748 C11 575 12 575 N2 N2 N 0 1 N N N 9.823 101.305 60.319 0.600 -2.009 0.320 N2 575 13 575 C12 C12 C 0 1 N N N 8.714 100.754 60.912 -0.445 -1.139 0.349 C12 575 14 575 C13 C13 C 0 1 N N N 7.607 100.191 60.385 -1.717 -1.581 0.060 C13 575 15 575 C14 C14 C 0 1 Y N N 6.549 99.645 61.266 -2.844 -0.632 -0.057 C14 575 16 575 C15 C15 C 0 1 Y N N 6.773 99.389 62.628 -2.670 0.735 0.117 C15 575 17 575 C16 C16 C 0 1 Y N N 5.758 98.873 63.439 -3.755 1.582 -0.003 C16 575 18 575 C17 C17 C 0 1 Y N N 4.500 98.601 62.912 -5.014 1.076 -0.296 C17 575 19 575 C18 C18 C 0 1 Y N N 4.256 98.846 61.567 -5.206 -0.277 -0.472 C18 575 20 575 C19 C19 C 0 1 Y N N 5.274 99.365 60.749 -4.123 -1.149 -0.355 C19 575 21 575 C20 C20 C 0 1 N N N 4.964 99.606 59.327 -4.284 -2.597 -0.535 C20 575 22 575 O1 O1 O 0 1 N N N 3.849 99.359 58.877 -5.383 -3.049 -0.793 O1 575 23 575 N3 N3 N 0 1 N N N 5.999 100.116 58.556 -3.237 -3.431 -0.422 N3 575 24 575 C21 C21 C 0 1 N N N 7.293 100.434 58.939 -1.993 -3.007 -0.147 C21 575 25 575 O2 O2 O 0 1 N N N 8.110 100.878 58.139 -1.086 -3.815 -0.062 O2 575 26 575 BR1 BR1 BR 0 0 N N N 6.111 98.545 65.275 -3.524 3.444 0.233 BR1 575 27 575 H1 H1 H 0 1 N N N 14.128 102.786 59.954 5.090 -2.653 0.643 H1 575 28 575 H2 H2 H 0 1 N N N 11.957 102.096 59.014 2.796 -3.481 0.310 H2 575 29 575 H4 H4 H 0 1 N N N 10.462 101.389 62.968 1.305 0.504 0.745 H4 575 30 575 H5 H5 H 0 1 N N N 12.635 102.077 63.906 3.603 1.322 1.072 H5 575 31 575 H7 H7 H 0 1 N N N 14.834 102.746 63.654 5.873 0.766 1.722 H7 575 32 575 H7A H7A H 0 1 N N N 15.638 102.301 62.078 6.493 -0.892 1.541 H7A 575 33 575 H8 H8 H 0 1 N N N 17.192 103.892 62.950 8.151 0.851 0.913 H8 575 34 575 H8A H8A H 0 1 N N N 17.133 104.949 61.548 8.489 -0.382 -0.335 H8A 575 35 575 H9 H9 H 0 1 N N N 16.730 105.624 64.478 8.668 2.500 -0.589 H9 575 36 575 H9A H9A H 0 1 N N N 17.426 106.630 63.226 8.970 1.266 -1.850 H9A 575 37 575 H10 H10 H 0 1 N N N 14.953 107.222 64.013 6.834 3.068 -1.929 H10 575 38 575 H10A H10A H 0 0 N N N 15.200 107.181 62.296 6.804 1.460 -2.726 H10A 575 39 575 H11 H11 H 0 1 N N N 13.388 105.564 62.629 4.917 1.293 -1.235 H11 575 40 575 H11A H11A H 0 0 N N N 14.063 104.940 64.105 5.745 2.230 0.050 H11A 575 41 575 HN2 HN2 H 0 1 N N N 9.759 101.453 59.332 0.440 -2.954 0.169 HN2 575 42 575 H12 H12 H 0 1 N N N 8.731 100.775 61.992 -0.277 -0.102 0.598 H12 575 43 575 H15 H15 H 0 1 N N N 7.743 99.594 63.055 -1.692 1.134 0.345 H15 575 44 575 H17 H17 H 0 1 N N N 3.720 98.203 63.543 -5.853 1.750 -0.387 H17 575 45 575 H18 H18 H 0 1 N N N 3.282 98.637 61.149 -6.189 -0.661 -0.699 H18 575 46 575 HN3 HN3 H 0 1 N N N 5.782 100.276 57.593 -3.386 -4.381 -0.548 HN3 575 47 # 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 575 C1 C2 DOUB Y N 1 575 C1 C6 SING Y N 2 575 C2 C3 SING Y N 3 575 C3 C4 DOUB Y N 4 575 C3 N2 SING N N 5 575 C4 C5 SING Y N 6 575 C5 C6 DOUB Y N 7 575 C6 C7 SING N N 8 575 C7 N1 SING N N 9 575 N1 C8 SING N N 10 575 N1 C11 SING N N 11 575 C8 C9 SING N N 12 575 C9 C10 SING N N 13 575 C10 C11 SING N N 14 575 N2 C12 SING N N 15 575 C12 C13 DOUB N N 16 575 C13 C14 SING N N 17 575 C13 C21 SING N N 18 575 C14 C15 DOUB Y N 19 575 C14 C19 SING Y N 20 575 C15 C16 SING Y N 21 575 C16 C17 DOUB Y N 22 575 C16 BR1 SING N N 23 575 C17 C18 SING Y N 24 575 C18 C19 DOUB Y N 25 575 C19 C20 SING N N 26 575 C20 O1 DOUB N N 27 575 C20 N3 SING N N 28 575 N3 C21 SING N N 29 575 C21 O2 DOUB N N 30 575 C1 H1 SING N Z 31 575 C2 H2 SING N N 32 575 C4 H4 SING N N 33 575 C5 H5 SING N N 34 575 C7 H7 SING N N 35 575 C7 H7A SING N N 36 575 C8 H8 SING N N 37 575 C8 H8A SING N N 38 575 C9 H9 SING N N 39 575 C9 H9A SING N N 40 575 C10 H10 SING N N 41 575 C10 H10A SING N N 42 575 C11 H11 SING N N 43 575 C11 H11A SING N N 44 575 N2 HN2 SING N N 45 575 C12 H12 SING N N 46 575 C15 H15 SING N N 47 575 C17 H17 SING N N 48 575 C18 H18 SING N N 49 575 N3 HN3 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 575 SMILES ACDLabs 10.04 "Brc1ccc2c(c1)/C(C(=O)NC2=O)=C/Nc3ccc(cc3)CN4CCCC4" 575 SMILES_CANONICAL CACTVS 3.341 "Brc1ccc2C(=O)NC(=O)C(=C/Nc3ccc(CN4CCCC4)cc3)\c2c1" 575 SMILES CACTVS 3.341 "Brc1ccc2C(=O)NC(=O)C(=CNc3ccc(CN4CCCC4)cc3)c2c1" 575 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CN2CCCC2)N\C=C/3\c4cc(ccc4C(=O)NC3=O)Br" 575 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CN2CCCC2)NC=C3c4cc(ccc4C(=O)NC3=O)Br" 575 InChI InChI 1.03 "InChI=1S/C21H20BrN3O2/c22-15-5-8-17-18(11-15)19(21(27)24-20(17)26)12-23-16-6-3-14(4-7-16)13-25-9-1-2-10-25/h3-8,11-12,23H,1-2,9-10,13H2,(H,24,26,27)/b19-12-" 575 InChIKey InChI 1.03 JFEKAVPMVOLVTH-UNOMPAQXSA-N # 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 575 "SYSTEMATIC NAME" ACDLabs 10.04 "(4Z)-6-bromo-4-({[4-(pyrrolidin-1-ylmethyl)phenyl]amino}methylidene)isoquinoline-1,3(2H,4H)-dione" 575 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4Z)-6-bromo-4-[[[4-(pyrrolidin-1-ylmethyl)phenyl]amino]methylidene]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 575 "Create component" 2008-04-15 PDBJ 575 "Modify aromatic_flag" 2011-06-04 RCSB 575 "Modify descriptor" 2011-06-04 RCSB #