data_JNJ
# 
_chem_comp.id                                    JNJ 
_chem_comp.name                                  1-(3-amino-1,2-benzisoxazol-5-yl)-6-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-7-fluoro-1H-indazole-3-carboxamide 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H22 F2 N8 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "1-(3-Aminobenzo[d]isoxazol-5-yl)-6-[4-(2-dimethylaminomethylimidazol-1-yl)-2-fluorophenyl]-7-fluoro-1H-indazole-3-carboxylic Acid Amide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-09-17 
_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                        528.513 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JNJ 
_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        2RA0 
_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 
JNJ C1   C1   C 0 1 Y N N 43.907 51.284 24.433 3.842  -2.772 0.080  C1   JNJ 1  
JNJ C2   C2   C 0 1 Y N N 43.357 50.529 23.349 2.373  -2.765 0.116  C2   JNJ 2  
JNJ C3   C3   C 0 1 Y N N 42.353 50.749 22.334 1.382  -3.735 0.245  C3   JNJ 3  
JNJ N6   N6   N 0 1 N N N 44.249 53.118 25.943 6.060  -3.797 0.130  N6   JNJ 4  
JNJ C7   C7   C 0 1 Y N N 44.037 49.288 23.387 2.026  -1.406 -0.023 C7   JNJ 5  
JNJ C8   C8   C 0 1 Y N N 41.755 45.173 18.726 -4.404 -0.927 0.083  C8   JNJ 6  
JNJ C9   C9   C 0 1 Y N N 42.975 45.885 18.539 -3.632 -0.734 -1.055 C9   JNJ 7  
JNJ C10  C10  C 0 1 Y N N 43.308 46.963 19.414 -2.297 -1.088 -1.053 C10  JNJ 8  
JNJ C11  C11  C 0 1 Y N N 42.438 47.358 20.488 -1.725 -1.641 0.094  C11  JNJ 9  
JNJ C12  C12  C 0 1 Y N N 41.219 46.627 20.650 -2.504 -1.833 1.234  C12  JNJ 10 
JNJ C13  C13  C 0 1 Y N N 40.884 45.559 19.789 -3.836 -1.477 1.226  C13  JNJ 11 
JNJ C14  C14  C 0 1 Y N N 40.451 44.018 16.820 -6.261 0.665  -0.214 C14  JNJ 12 
JNJ C15  C15  C 0 1 Y N N 41.278 42.046 17.063 -7.932 -0.623 0.251  C15  JNJ 13 
JNJ C16  C16  C 0 1 Y N N 41.879 42.811 18.018 -6.821 -1.374 0.374  C16  JNJ 14 
JNJ C19  C19  C 0 1 N N N 40.870 46.396 14.590 -6.063 3.294  1.277  C19  JNJ 15 
JNJ C20  C20  C 0 1 N N N 43.549 52.661 24.859 4.721  -3.949 0.185  C20  JNJ 16 
JNJ C21  C21  C 0 1 Y N N 46.041 46.377 26.515 4.453  2.736  0.155  C21  JNJ 17 
JNJ C22  C22  C 0 1 Y N N 45.226 47.427 25.996 4.359  1.354  0.312  C22  JNJ 18 
JNJ C24  C24  C 0 1 Y N N 47.100 48.123 24.526 2.359  1.356  -1.028 C24  JNJ 19 
JNJ C27  C27  C 0 1 Y N N 45.917 45.332 27.468 5.408  3.749  0.635  C27  JNJ 20 
JNJ N1   N1   N 0 1 Y N N 44.860 50.569 25.091 4.216  -1.518 -0.071 N1   JNJ 21 
JNJ N2   N2   N 0 1 Y N N 44.926 49.358 24.454 3.213  -0.720 -0.127 N2   JNJ 22 
JNJ C4   C4   C 0 1 Y N N 42.054 49.714 21.390 0.067  -3.369 0.238  C4   JNJ 23 
JNJ C5   C5   C 0 1 Y N N 42.741 48.458 21.435 -0.293 -2.023 0.101  C5   JNJ 24 
JNJ C6   C6   C 0 1 Y N N 43.735 48.262 22.442 0.685  -1.042 -0.030 C6   JNJ 25 
JNJ F1   F1   F 0 1 N N N 44.379 47.083 22.489 0.333  0.256  -0.162 F1   JNJ 26 
JNJ F2   F2   F 0 1 N N N 44.474 47.602 19.205 -1.546 -0.901 -2.160 F2   JNJ 27 
JNJ N3   N3   N 0 1 Y N N 41.370 44.085 17.891 -5.757 -0.562 0.080  N3   JNJ 28 
JNJ N4   N4   N 0 1 Y N N 40.406 42.785 16.331 -7.562 0.616  -0.108 N4   JNJ 29 
JNJ C17  C17  C 0 1 N N N 39.625 45.190 16.298 -5.455 1.880  -0.592 C17  JNJ 30 
JNJ N5   N5   N 0 1 N N N 40.415 46.421 15.992 -4.977 2.549  0.626  N5   JNJ 31 
JNJ C18  C18  C 0 1 N N N 39.607 47.630 16.205 -3.839 3.429  0.331  C18  JNJ 32 
JNJ O1   O1   O 0 1 N N N 42.696 53.365 24.313 4.240  -5.057 0.322  O1   JNJ 33 
JNJ C23  C23  C 0 1 Y N N 45.753 48.308 24.997 3.313  0.669  -0.280 C23  JNJ 34 
JNJ C25  C25  C 0 1 Y N N 47.931 47.074 25.038 2.450  2.720  -1.193 C25  JNJ 35 
JNJ C26  C26  C 0 1 Y N N 47.348 46.234 26.027 3.494  3.424  -0.604 C26  JNJ 36 
JNJ O2   O2   O 0 1 Y N N 47.937 45.179 26.653 3.835  4.730  -0.590 O2   JNJ 37 
JNJ N7   N7   N 0 1 Y N N 47.043 44.611 27.558 5.005  4.904  0.182  N7   JNJ 38 
JNJ N8   N8   N 0 1 N N N 44.812 45.106 28.182 6.527  3.517  1.422  N8   JNJ 39 
JNJ H3   H3   H 0 1 N N N 41.829 51.692 22.287 1.653  -4.775 0.351  H3   JNJ 40 
JNJ HN61 HN61 H 0 0 N N N 43.967 54.046 26.186 6.443  -2.913 0.021  HN61 JNJ 41 
JNJ HN62 HN62 H 0 0 N N N 44.949 52.594 26.427 6.639  -4.572 0.199  HN62 JNJ 42 
JNJ H9   H9   H 0 1 N N N 43.645 45.610 17.738 -4.076 -0.307 -1.942 H9   JNJ 43 
JNJ H12  H12  H 0 1 N N N 40.542 46.897 21.447 -2.065 -2.260 2.124  H12  JNJ 44 
JNJ H13  H13  H 0 1 N N N 39.956 45.027 19.937 -4.440 -1.626 2.109  H13  JNJ 45 
JNJ H15  H15  H 0 1 N N N 41.470 40.994 16.910 -8.945 -0.959 0.413  H15  JNJ 46 
JNJ H16  H16  H 0 1 N N N 42.614 42.481 18.737 -6.778 -2.417 0.652  H16  JNJ 47 
JNJ H191 H191 H 0 0 N N N 39.997 46.390 13.921 -6.467 4.030  0.582  H191 JNJ 48 
JNJ H192 H192 H 0 0 N N N 41.481 47.288 14.387 -6.852 2.603  1.573  H192 JNJ 49 
JNJ H193 H193 H 0 0 N N N 41.471 45.492 14.416 -5.676 3.803  2.161  H193 JNJ 50 
JNJ H22  H22  H 0 1 N N N 44.216 47.557 26.355 5.099  0.822  0.891  H22  JNJ 51 
JNJ H24  H24  H 0 1 N N N 47.493 48.788 23.771 1.546  0.814  -1.487 H24  JNJ 52 
JNJ H4   H4   H 0 1 N N N 41.301 49.883 20.635 -0.700 -4.122 0.338  H4   JNJ 53 
JNJ H171 H171 H 0 0 N N N 38.884 45.449 17.069 -4.601 1.576  -1.197 H171 JNJ 54 
JNJ H172 H172 H 0 0 N N N 39.176 44.861 15.349 -6.079 2.568  -1.163 H172 JNJ 55 
JNJ H181 H181 H 0 0 N N N 39.405 47.752 17.279 -3.505 3.912  1.250  H181 JNJ 56 
JNJ H182 H182 H 0 0 N N N 40.156 48.508 15.833 -3.023 2.839  -0.086 H182 JNJ 57 
JNJ H183 H183 H 0 0 N N N 38.655 47.535 15.662 -4.143 4.189  -0.389 H183 JNJ 58 
JNJ H25  H25  H 0 1 N N N 48.944 46.929 24.692 1.706  3.244  -1.774 H25  JNJ 59 
JNJ HN81 HN81 H 0 0 N N N 45.047 45.049 29.152 6.740  2.616  1.709  HN81 JNJ 60 
JNJ HN82 HN82 H 0 0 N N N 44.164 45.854 28.039 7.095  4.258  1.686  HN82 JNJ 61 
# 
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 
JNJ C19 N5   SING N N 1  
JNJ N5  C18  SING Y N 2  
JNJ N5  C17  SING Y N 3  
JNJ C17 C14  SING Y N 4  
JNJ N4  C14  DOUB Y N 5  
JNJ N4  C15  SING N N 6  
JNJ C14 N3   SING N N 7  
JNJ C15 C16  DOUB N N 8  
JNJ N3  C16  SING Y N 9  
JNJ N3  C8   SING Y N 10 
JNJ C9  C8   DOUB Y N 11 
JNJ C9  C10  SING Y N 12 
JNJ C8  C13  SING N N 13 
JNJ F2  C10  SING Y N 14 
JNJ C10 C11  DOUB Y N 15 
JNJ C13 C12  DOUB N N 16 
JNJ C11 C12  SING N N 17 
JNJ C11 C5   SING Y N 18 
JNJ C4  C5   DOUB N N 19 
JNJ C4  C3   SING Y N 20 
JNJ C5  C6   SING Y N 21 
JNJ C3  C2   DOUB N N 22 
JNJ C6  F1   SING N N 23 
JNJ C6  C7   DOUB N N 24 
JNJ C2  C7   SING N N 25 
JNJ C2  C1   SING N N 26 
JNJ C7  N2   SING N N 27 
JNJ O1  C20  DOUB N N 28 
JNJ C1  C20  SING Y N 29 
JNJ C1  N1   DOUB Y N 30 
JNJ N2  C23  SING N N 31 
JNJ N2  N1   SING Y N 32 
JNJ C24 C23  DOUB Y N 33 
JNJ C24 C25  SING N N 34 
JNJ C20 N6   SING Y N 35 
JNJ C23 C22  SING N N 36 
JNJ C25 C26  DOUB N N 37 
JNJ C22 C21  DOUB Y N 38 
JNJ C26 C21  SING Y N 39 
JNJ C26 O2   SING Y N 40 
JNJ C21 C27  SING N N 41 
JNJ O2  N7   SING Y N 42 
JNJ C27 N7   DOUB N N 43 
JNJ C27 N8   SING Y N 44 
JNJ C3  H3   SING N N 45 
JNJ N6  HN61 SING Y N 46 
JNJ N6  HN62 SING N N 47 
JNJ C9  H9   SING Y N 48 
JNJ C12 H12  SING Y N 49 
JNJ C13 H13  SING N N 50 
JNJ C15 H15  SING N N 51 
JNJ C16 H16  SING N N 52 
JNJ C19 H191 SING N N 53 
JNJ C19 H192 SING N N 54 
JNJ C19 H193 SING N N 55 
JNJ C22 H22  SING N N 56 
JNJ C24 H24  SING N N 57 
JNJ C4  H4   SING N N 58 
JNJ C17 H171 SING Y N 59 
JNJ C17 H172 SING Y N 60 
JNJ C18 H181 SING N N 61 
JNJ C18 H182 SING Y N 62 
JNJ C18 H183 SING Y N 63 
JNJ C25 H25  SING Y N 64 
JNJ N8  HN81 SING N N 65 
JNJ N8  HN82 SING N N 66 
# 
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 
JNJ SMILES           ACDLabs              10.04 Fc2cc(n1ccnc1CN(C)C)ccc2c3ccc4c(c3F)n(nc4C(=O)N)c6cc5c(onc5N)cc6                                                                                                                                      
JNJ InChI            InChI                1.02b InChI=1/C27H22F2N8O2/c1-35(2)13-22-32-9-10-36(22)14-3-5-16(20(28)12-14)17-6-7-18-24(27(31)38)33-37(25(18)23(17)29)15-4-8-21-19(11-15)26(30)34-39-21/h3-12H,13H2,1-2H3,(H2,30,34)(H2,31,38)/f/h30-31H2 
JNJ InChIKey         InChI                1.02b MGUDDBRJHXFTEY-IXGFCBKCCF                                                                                                                                                                             
JNJ SMILES_CANONICAL CACTVS               3.341 CN(C)Cc1nccn1c2ccc(c(F)c2)c3ccc4c(nn(c5ccc6onc(N)c6c5)c4c3F)C(N)=O                                                                                                                                    
JNJ SMILES           CACTVS               3.341 CN(C)Cc1nccn1c2ccc(c(F)c2)c3ccc4c(nn(c5ccc6onc(N)c6c5)c4c3F)C(N)=O                                                                                                                                    
JNJ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN(C)Cc1nccn1c2ccc(c(c2)F)c3ccc4c(c3F)n(nc4C(=O)N)c5ccc6c(c5)c(no6)N                                                                                                                                  
JNJ SMILES           "OpenEye OEToolkits" 1.5.0 CN(C)Cc1nccn1c2ccc(c(c2)F)c3ccc4c(c3F)n(nc4C(=O)N)c5ccc6c(c5)c(no6)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 
JNJ "SYSTEMATIC NAME" ACDLabs              10.04 1-(3-amino-1,2-benzisoxazol-5-yl)-6-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-7-fluoro-1H-indazole-3-carboxamide 
JNJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1-(3-amino-1,2-benzoxazol-5-yl)-6-[4-[2-(dimethylaminomethyl)imidazol-1-yl]-2-fluoro-phenyl]-7-fluoro-indazole-3-carboxamide           
# 
