data_A96 # _chem_comp.id A96 _chem_comp.name "6-chloro-N-pyrimidin-5-yl-3-{[3-(trifluoromethyl)phenyl]amino}-1,2-benzisoxazole-7-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H11 Cl F3 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-07-18 _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 433.771 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A96 _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 3DTW _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 A96 N1 N1 N 0 1 Y N N 28.975 5.630 21.837 7.480 1.918 -0.980 N1 A96 1 A96 C2 C2 C 0 1 Y N N 27.849 5.414 22.579 6.403 1.200 -1.248 C2 A96 2 A96 C3 C3 C 0 1 Y N N 27.243 4.140 22.706 5.356 1.184 -0.330 C3 A96 3 A96 C4 C4 C 0 1 Y N N 27.905 3.106 21.994 5.491 1.931 0.837 C4 A96 4 A96 N5 N5 N 0 1 Y N N 29.025 3.305 21.251 6.601 2.623 1.031 N5 A96 5 A96 C6 C6 C 0 1 Y N N 29.520 4.565 21.201 7.570 2.612 0.137 C6 A96 6 A96 N10 N10 N 0 1 N N N 26.093 3.891 23.446 4.198 0.438 -0.575 N10 A96 7 A96 C11 C11 C 0 1 N N N 25.670 2.751 24.104 3.550 -0.156 0.447 C11 A96 8 A96 C12 C12 C 0 1 Y N N 24.390 2.916 24.802 2.389 -1.024 0.179 C12 A96 9 A96 O13 O13 O 0 1 N N N 26.305 1.703 24.125 3.923 0.025 1.590 O13 A96 10 A96 C14 C14 C 0 1 Y N N 24.406 2.751 26.199 1.095 -0.481 0.140 C14 A96 11 A96 C15 C15 C 0 1 Y N N 23.218 2.893 26.990 0.003 -1.322 -0.116 C15 A96 12 A96 C16 C16 C 0 1 Y N N 21.997 3.177 26.380 0.206 -2.686 -0.329 C16 A96 13 A96 C17 C17 C 0 1 Y N N 21.946 3.347 24.953 1.481 -3.209 -0.289 C17 A96 14 A96 C18 C18 C 0 1 Y N N 23.136 3.215 24.167 2.570 -2.390 -0.042 C18 A96 15 A96 O21 O21 O 0 1 Y N N 25.382 2.477 27.104 0.613 0.765 0.305 O21 A96 16 A96 N22 N22 N 0 1 Y N N 25.023 2.407 28.362 -0.793 0.750 0.158 N22 A96 17 A96 C23 C23 C 0 1 Y N N 23.707 2.653 28.345 -1.194 -0.467 -0.091 C23 A96 18 A96 CL24 CL24 CL 0 0 N N N 22.969 3.444 22.448 4.168 -3.067 -0.003 CL24 A96 19 A96 N25 N25 N 0 1 N N N 22.726 2.728 29.435 -2.504 -0.877 -0.296 N25 A96 20 A96 C26 C26 C 0 1 Y N N 23.045 2.518 30.758 -3.531 0.069 -0.357 C26 A96 21 A96 C27 C27 C 0 1 Y N N 22.183 1.726 31.551 -3.252 1.375 -0.739 C27 A96 22 A96 C28 C28 C 0 1 Y N N 22.468 1.496 32.918 -4.269 2.307 -0.799 C28 A96 23 A96 C29 C29 C 0 1 Y N N 23.612 2.054 33.505 -5.564 1.942 -0.480 C29 A96 24 A96 C30 C30 C 0 1 Y N N 24.499 2.853 32.745 -5.845 0.642 -0.099 C30 A96 25 A96 C31 C31 C 0 1 Y N N 24.212 3.087 31.357 -4.834 -0.296 -0.043 C31 A96 26 A96 C36 C36 C 0 1 N N N 25.725 3.452 33.407 -7.258 0.249 0.248 C36 A96 27 A96 F37 F37 F 0 1 N N N 26.716 3.559 32.546 -8.098 1.359 0.112 F37 A96 28 A96 F38 F38 F 0 1 N N N 26.102 2.672 34.410 -7.684 -0.768 -0.613 F38 A96 29 A96 F39 F39 F 0 1 N N N 25.364 4.643 33.858 -7.302 -0.211 1.569 F39 A96 30 A96 H2 H2 H 0 1 N N N 27.401 6.252 23.092 6.336 0.634 -2.166 H2 A96 31 A96 H4 H4 H 0 1 N N N 27.497 2.108 22.046 4.701 1.945 1.574 H4 A96 32 A96 H6 H6 H 0 1 N N N 30.411 4.732 20.614 8.464 3.188 0.326 H6 A96 33 A96 HN10 HN10 H 0 0 N N N 25.466 4.667 23.514 3.861 0.347 -1.480 HN10 A96 34 A96 H16 H16 H 0 1 N N N 21.099 3.268 26.973 -0.636 -3.332 -0.526 H16 A96 35 A96 H17 H17 H 0 1 N N N 21.006 3.575 24.472 1.633 -4.265 -0.455 H17 A96 36 A96 HN25 HN25 H 0 0 N N N 21.777 2.943 29.205 -2.707 -1.820 -0.395 HN25 A96 37 A96 H27 H27 H 0 1 N N N 21.298 1.292 31.109 -2.241 1.661 -0.988 H27 A96 38 A96 H28 H28 H 0 1 N N N 21.801 0.888 33.511 -4.053 3.323 -1.096 H28 A96 39 A96 H29 H29 H 0 1 N N N 23.819 1.872 34.549 -6.358 2.673 -0.528 H29 A96 40 A96 H31 H31 H 0 1 N N N 24.880 3.695 30.764 -5.055 -1.312 0.250 H31 A96 41 # 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 A96 N1 C2 DOUB Y N 1 A96 N1 C6 SING Y N 2 A96 C2 C3 SING Y N 3 A96 C3 C4 DOUB Y N 4 A96 C3 N10 SING N N 5 A96 C4 N5 SING Y N 6 A96 N5 C6 DOUB Y N 7 A96 N10 C11 SING N N 8 A96 C11 C12 SING N N 9 A96 C11 O13 DOUB N N 10 A96 C12 C14 DOUB Y N 11 A96 C12 C18 SING Y N 12 A96 C14 C15 SING Y N 13 A96 C14 O21 SING Y N 14 A96 C15 C16 DOUB Y N 15 A96 C15 C23 SING Y N 16 A96 C16 C17 SING Y N 17 A96 C17 C18 DOUB Y N 18 A96 C18 CL24 SING N N 19 A96 O21 N22 SING Y N 20 A96 N22 C23 DOUB Y N 21 A96 C23 N25 SING N N 22 A96 N25 C26 SING N N 23 A96 C26 C27 DOUB Y N 24 A96 C26 C31 SING Y N 25 A96 C27 C28 SING Y N 26 A96 C28 C29 DOUB Y N 27 A96 C29 C30 SING Y N 28 A96 C30 C31 DOUB Y N 29 A96 C30 C36 SING N N 30 A96 C36 F37 SING N N 31 A96 C36 F38 SING N N 32 A96 C36 F39 SING N N 33 A96 C2 H2 SING N N 34 A96 C4 H4 SING N N 35 A96 C6 H6 SING N N 36 A96 N10 HN10 SING N N 37 A96 C16 H16 SING N N 38 A96 C17 H17 SING N N 39 A96 N25 HN25 SING N N 40 A96 C27 H27 SING N N 41 A96 C28 H28 SING N N 42 A96 C29 H29 SING N N 43 A96 C31 H31 SING N N 44 # 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 A96 SMILES ACDLabs 10.04 "FC(F)(F)c1cc(ccc1)Nc3noc2c(c(Cl)ccc23)C(=O)Nc4cncnc4" A96 SMILES_CANONICAL CACTVS 3.341 "FC(F)(F)c1cccc(Nc2noc3c2ccc(Cl)c3C(=O)Nc4cncnc4)c1" A96 SMILES CACTVS 3.341 "FC(F)(F)c1cccc(Nc2noc3c2ccc(Cl)c3C(=O)Nc4cncnc4)c1" A96 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)Nc2c3ccc(c(c3on2)C(=O)Nc4cncnc4)Cl)C(F)(F)F" A96 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)Nc2c3ccc(c(c3on2)C(=O)Nc4cncnc4)Cl)C(F)(F)F" A96 InChI InChI 1.03 "InChI=1S/C19H11ClF3N5O2/c20-14-5-4-13-16(15(14)18(29)27-12-7-24-9-25-8-12)30-28-17(13)26-11-3-1-2-10(6-11)19(21,22)23/h1-9H,(H,26,28)(H,27,29)" A96 InChIKey InChI 1.03 FEGRQUWSKADGSP-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 A96 "SYSTEMATIC NAME" ACDLabs 10.04 "6-chloro-N-pyrimidin-5-yl-3-{[3-(trifluoromethyl)phenyl]amino}-1,2-benzisoxazole-7-carboxamide" A96 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-chloro-N-pyrimidin-5-yl-3-[[3-(trifluoromethyl)phenyl]amino]-1,2-benzoxazole-7-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 A96 "Create component" 2008-07-18 RCSB A96 "Modify aromatic_flag" 2011-06-04 RCSB A96 "Modify descriptor" 2011-06-04 RCSB #