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                    2008-10-14 
_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 N 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 N N 7  
575 C6  C7   SING Y N 8  
575 C7  N1   SING N N 9  
575 N1  C8   SING Y 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 N N 19 
575 C14 C19  SING N N 20 
575 C15 C16  SING N N 21 
575 C16 C17  DOUB N N 22 
575 C16 BR1  SING N N 23 
575 C17 C18  SING N N 24 
575 C18 C19  DOUB N 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 Y N 35 
575 C7  H7A  SING Y N 36 
575 C8  H8   SING Y N 37 
575 C8  H8A  SING N N 38 
575 C9  H9   SING Y N 39 
575 C9  H9A  SING N N 40 
575 C10 H10  SING Y N 41 
575 C10 H10A SING N N 42 
575 C11 H11  SING Y 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 InChI            InChI                1.02b InChI=1/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-/f/h24H 
575 InChIKey         InChI                1.02b JFEKAVPMVOLVTH-AGHFKOEODJ                                                                                                                                          
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                                                                                                                      
# 
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        
# 
