data_R04
# 
_chem_comp.id                                    R04 
_chem_comp.name                                  (2E)-N-ALLYL-4-{[3-(4-BROMOPHENYL)-5-FLUORO-1-METHYL-1H-INDAZOL-6-YL]OXY}-N-METHYL-2-BUTEN-1-AMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H23 Br F N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-08-24 
_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                        444.340 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     R04 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1H3A 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
R04 C3A  C3A  C  0 1 N N N 63.199 69.323 57.681 1.829  -1.557 -10.995 C3A  R04 1  
R04 C2A  C2A  C  0 1 N N N 62.313 69.222 58.680 2.051  -0.772 -9.970  C2A  R04 2  
R04 C1A  C1A  C  0 1 N N N 61.762 70.421 59.426 0.937  0.079  -9.418  C1A  R04 3  
R04 N1   N1   N  0 1 N N R 62.844 71.372 59.817 0.698  -0.277 -8.013  N1   R04 4  
R04 C1B  C1B  C  0 1 N N N 63.606 70.925 61.038 -0.392 0.584  -7.539  C1B  R04 5  
R04 C2B  C2B  C  0 1 N N N 62.845 70.973 62.354 -0.690 0.268  -6.096  C2B  R04 6  
R04 C3B  C3B  C  0 1 N N N 62.717 69.907 63.165 -0.571 1.201  -5.183  C3B  R04 7  
R04 C4B  C4B  C  0 1 N N N 61.967 69.962 64.481 -0.869 0.885  -3.740  C4B  R04 8  
R04 O    O    O  0 1 N N N 62.586 69.043 65.416 0.298  1.118  -2.951  O    R04 9  
R04 C6C  C6C  C  0 1 Y N N 63.537 69.590 66.340 -0.028 0.818  -1.666  C6C  R04 10 
R04 C7C  C7C  C  0 1 Y N N 63.949 70.965 66.266 -1.305 0.383  -1.368  C7C  R04 11 
R04 C7P  C7P  C  0 1 Y N N 64.893 71.439 67.201 -1.640 0.076  -0.052  C7P  R04 12 
R04 N1C  N1C  N  0 1 Y N N 65.405 72.669 67.307 -2.789 -0.367 0.552   N1C  R04 13 
R04 N2C  N2C  N  0 1 Y N N 66.187 72.672 68.241 -2.562 -0.511 1.924   N2C  R04 14 
R04 C3C  C3C  C  0 1 Y N N 66.280 71.486 68.845 -1.326 -0.180 2.211   C3C  R04 15 
R04 C3P  C3P  C  0 1 Y N N 65.423 70.594 68.190 -0.672 0.213  0.959   C3P  R04 16 
R04 C4C  C4C  C  0 1 Y N N 65.030 69.214 68.295 0.614  0.655  0.637   C4C  R04 17 
R04 C5C  C5C  C  0 1 Y N N 64.074 68.730 67.347 0.928  0.946  -0.659  C5C  R04 18 
R04 C1D  C1D  C  0 1 Y N N 67.201 71.280 70.032 -0.704 -0.200 3.556   C1D  R04 19 
R04 C6D  C6D  C  0 1 Y N N 67.654 69.986 70.447 0.605  -0.650 3.714   C6D  R04 20 
R04 C5D  C5D  C  0 1 Y N N 68.520 69.851 71.571 1.182  -0.661 4.968   C5D  R04 21 
R04 C4D  C4D  C  0 1 Y N N 68.938 71.012 72.284 0.458  -0.237 6.069   C4D  R04 22 
R04 C3D  C3D  C  0 1 Y N N 68.488 72.299 71.869 -0.844 0.205  5.918   C3D  R04 23 
R04 C2D  C2D  C  0 1 Y N N 67.628 72.425 70.754 -1.429 0.225  4.668   C2D  R04 24 
R04 F    F    F  0 1 N N N 63.683 67.458 67.406 2.172  1.373  -0.967  F    R04 25 
R04 BR27 BR27 BR 0 0 N N N 70.064 70.850 73.752 1.251  -0.263 7.785   BR27 R04 26 
R04 C1E  C1E  C  0 1 N N N 65.103 73.828 66.462 -4.054 -0.646 -0.131  C1E  R04 27 
R04 C1F  C1F  C  0 1 N N N 62.300 72.759 59.997 0.182  -1.652 -8.009  C1F  R04 28 
R04 H3A1 1H3A H  0 0 N N N 63.600 68.451 57.138 2.627  -2.168 -11.390 H3A1 R04 29 
R04 H3A2 2H3A H  0 0 N N N 63.545 70.328 57.387 0.847  -1.595 -11.444 H3A2 R04 30 
R04 H2A  H2A  H  0 1 N N N 61.967 68.217 58.974 3.032  -0.735 -9.521  H2A  R04 31 
R04 H1A1 1H1A H  0 0 N N N 61.157 70.108 60.309 0.028  -0.091 -9.996  H1A1 R04 32 
R04 H1A2 2H1A H  0 0 N N N 60.963 70.933 58.840 1.217  1.130  -9.483  H1A2 R04 33 
R04 H1B1 1H1B H  0 0 N N N 64.553 71.507 61.127 -0.095 1.629  -7.628  H1B1 R04 34 
R04 H1B2 2H1B H  0 0 N N N 64.015 69.901 60.875 -1.284 0.407  -8.141  H1B2 R04 35 
R04 H2B  H2B  H  0 1 N N N 62.377 71.925 62.657 -1.002 -0.725 -5.814  H2B  R04 36 
R04 H3B  H3B  H  0 1 N N N 63.177 68.952 62.859 -0.259 2.196  -5.465  H3B  R04 37 
R04 H4B1 1H4B H  0 0 N N N 60.876 69.770 64.356 -1.678 1.525  -3.388  H4B1 R04 38 
R04 H4B2 2H4B H  0 0 N N N 61.897 70.998 64.887 -1.166 -0.159 -3.650  H4B2 R04 39 
R04 H7C  H7C  H  0 1 N N N 63.536 71.636 65.494 -2.040 0.282  -2.153  H7C  R04 40 
R04 H4C  H4C  H  0 1 N N N 65.449 68.556 69.075 1.359  0.761  1.412   H4C  R04 41 
R04 H6D  H6D  H  0 1 N N N 67.331 69.089 69.893 1.171  -0.981 2.856   H6D  R04 42 
R04 H5D  H5D  H  0 1 N N N 68.865 68.852 71.888 2.198  -1.005 5.091   H5D  R04 43 
R04 H3D  H3D  H  0 1 N N N 68.811 73.199 72.419 -1.405 0.535  6.781   H3D  R04 44 
R04 H2D  H2D  H  0 1 N N N 67.285 73.425 70.441 -2.445 0.571  4.552   H2D  R04 45 
R04 H1E1 1H1E H  0 0 N N N 65.530 74.854 66.550 -4.072 -1.687 -0.452  H1E1 R04 46 
R04 H1E2 2H1E H  0 0 N N N 63.995 73.952 66.494 -4.884 -0.461 0.550   H1E2 R04 47 
R04 H1E3 3H1E H  0 0 N N N 65.297 73.503 65.413 -4.147 0.003  -1.002  H1E3 R04 48 
R04 H1F1 1H1F H  0 0 N N N 63.108 73.469 60.289 -0.011 -1.964 -6.983  H1F1 R04 49 
R04 H1F2 2H1F H  0 0 N N N 61.453 72.778 60.722 -0.743 -1.695 -8.583  H1F2 R04 50 
R04 H1F3 3H1F H  0 0 N N N 61.754 73.108 59.090 0.918  -2.318 -8.458  H1F3 R04 51 
# 
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 
R04 C3A C2A  DOUB N N 1  
R04 C3A H3A1 SING N N 2  
R04 C3A H3A2 SING N N 3  
R04 C2A C1A  SING N N 4  
R04 C2A H2A  SING N N 5  
R04 C1A N1   SING N N 6  
R04 C1A H1A1 SING N N 7  
R04 C1A H1A2 SING N N 8  
R04 N1  C1B  SING N N 9  
R04 N1  C1F  SING N N 10 
R04 C1B C2B  SING N N 11 
R04 C1B H1B1 SING N N 12 
R04 C1B H1B2 SING N N 13 
R04 C2B C3B  DOUB N E 14 
R04 C2B H2B  SING N N 15 
R04 C3B C4B  SING N N 16 
R04 C3B H3B  SING N N 17 
R04 C4B O    SING N N 18 
R04 C4B H4B1 SING N N 19 
R04 C4B H4B2 SING N N 20 
R04 O   C6C  SING N N 21 
R04 C6C C7C  DOUB Y N 22 
R04 C6C C5C  SING Y N 23 
R04 C7C C7P  SING Y N 24 
R04 C7C H7C  SING N N 25 
R04 C7P N1C  SING Y N 26 
R04 C7P C3P  DOUB Y N 27 
R04 N1C N2C  SING Y N 28 
R04 N1C C1E  SING N N 29 
R04 N2C C3C  DOUB Y N 30 
R04 C3C C3P  SING Y N 31 
R04 C3C C1D  SING N N 32 
R04 C3P C4C  SING Y N 33 
R04 C4C C5C  DOUB Y N 34 
R04 C4C H4C  SING N N 35 
R04 C5C F    SING N N 36 
R04 C1D C6D  DOUB Y N 37 
R04 C1D C2D  SING Y N 38 
R04 C6D C5D  SING Y N 39 
R04 C6D H6D  SING N N 40 
R04 C5D C4D  DOUB Y N 41 
R04 C5D H5D  SING N N 42 
R04 C4D C3D  SING Y N 43 
R04 C4D BR27 SING N N 44 
R04 C3D C2D  DOUB Y N 45 
R04 C3D H3D  SING N N 46 
R04 C2D H2D  SING N N 47 
R04 C1E H1E1 SING N N 48 
R04 C1E H1E2 SING N N 49 
R04 C1E H1E3 SING N N 50 
R04 C1F H1F1 SING N N 51 
R04 C1F H1F2 SING N N 52 
R04 C1F H1F3 SING N N 53 
# 
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 
R04 SMILES           ACDLabs              10.04 Brc3ccc(c2nn(c1cc(OC/C=C/CN(C\C=C)C)c(F)cc12)C)cc3                                                                                           
R04 InChI            InChI                1.02b InChI=1/C22H23BrFN3O/c1-4-11-26(2)12-5-6-13-28-21-15-20-18(14-19(21)24)22(25-27(20)3)16-7-9-17(23)10-8-16/h4-10,14-15H,1,11-13H2,2-3H3/b6-5+ 
R04 InChIKey         InChI                1.02b YDWPQZUWZDRRSE-AATRIKPKBE                                                                                                                    
R04 SMILES_CANONICAL CACTVS               3.341 CN(CC=C)C\C=C\COc1cc2n(C)nc(c3ccc(Br)cc3)c2cc1F                                                                                              
R04 SMILES           CACTVS               3.341 CN(CC=C)CC=CCOc1cc2n(C)nc(c3ccc(Br)cc3)c2cc1F                                                                                                
R04 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cn1c2cc(c(cc2c(n1)c3ccc(cc3)Br)F)OC\C=C\C[N@](C)CC=C                                                                                         
R04 SMILES           "OpenEye OEToolkits" 1.5.0 Cn1c2cc(c(cc2c(n1)c3ccc(cc3)Br)F)OCC=CCN(C)CC=C                                                                                              
# 
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 
R04 "SYSTEMATIC NAME" ACDLabs              10.04 (2E)-4-{[3-(4-bromophenyl)-5-fluoro-1-methyl-1H-indazol-6-yl]oxy}-N-methyl-N-prop-2-en-1-ylbut-2-en-1-amine 
R04 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (E)-4-[3-(4-bromophenyl)-5-fluoro-1-methyl-indazol-6-yl]oxy-N-methyl-N-prop-2-enyl-but-2-en-1-amine         
# 
