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 2021-03-01 _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 N N 2 JNJ N5 C17 SING N N 3 JNJ C17 C14 SING N N 4 JNJ N4 C14 DOUB Y N 5 JNJ N4 C15 SING Y N 6 JNJ C14 N3 SING Y N 7 JNJ C15 C16 DOUB Y 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 Y N 13 JNJ F2 C10 SING N N 14 JNJ C10 C11 DOUB Y N 15 JNJ C13 C12 DOUB Y N 16 JNJ C11 C12 SING Y N 17 JNJ C11 C5 SING Y N 18 JNJ C4 C5 DOUB Y N 19 JNJ C4 C3 SING Y N 20 JNJ C5 C6 SING Y N 21 JNJ C3 C2 DOUB Y N 22 JNJ C6 F1 SING N N 23 JNJ C6 C7 DOUB Y N 24 JNJ C2 C7 SING Y N 25 JNJ C2 C1 SING Y N 26 JNJ C7 N2 SING Y N 27 JNJ O1 C20 DOUB N N 28 JNJ C1 C20 SING N N 29 JNJ C1 N1 DOUB Y N 30 JNJ N2 C23 SING Y N 31 JNJ N2 N1 SING Y N 32 JNJ C24 C23 DOUB Y N 33 JNJ C24 C25 SING Y N 34 JNJ C20 N6 SING N N 35 JNJ C23 C22 SING Y N 36 JNJ C25 C26 DOUB Y 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 Y N 41 JNJ O2 N7 SING Y N 42 JNJ C27 N7 DOUB Y N 43 JNJ C27 N8 SING N N 44 JNJ C3 H3 SING N N 45 JNJ N6 HN61 SING N N 46 JNJ N6 HN62 SING N N 47 JNJ C9 H9 SING N N 48 JNJ C12 H12 SING N 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 N N 59 JNJ C17 H172 SING N N 60 JNJ C18 H181 SING N N 61 JNJ C18 H182 SING N N 62 JNJ C18 H183 SING N N 63 JNJ C25 H25 SING N 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 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" JNJ InChI InChI 1.03 "InChI=1S/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)" JNJ InChIKey InChI 1.03 MGUDDBRJHXFTEY-UHFFFAOYSA-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" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JNJ "Create component" 2007-09-17 RCSB JNJ "Modify aromatic_flag" 2011-06-04 RCSB JNJ "Modify descriptor" 2011-06-04 RCSB JNJ "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id JNJ _pdbx_chem_comp_synonyms.name "1-(3-Aminobenzo[d]isoxazol-5-yl)-6-[4-(2-dimethylaminomethylimidazol-1-yl)-2-fluorophenyl]-7-fluoro-1H-indazole-3-carboxylic Acid Amide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##